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/SimRNA-6e728187/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SimRNA-6e728187/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAUCUUCGCUGCGAUU 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/SimRNA-6e728187/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SimRNA-6e728187/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAUCUUCGCUGCGAUU 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/SimRNA-6e728187/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SimRNA-6e728187/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAUCUUCGCUGCGAUU 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/SimRNA-6e728187/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SimRNA-6e728187/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAUCUUCGCUGCGAUU 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/SimRNA-6e728187/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SimRNA-6e728187/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAUCUUCGCUGCGAUU 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/SimRNA-6e728187/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SimRNA-6e728187/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAUCUUCGCUGCGAUU 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/SimRNA-6e728187/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SimRNA-6e728187/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAUCUUCGCUGCGAUU 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/SimRNA-6e728187/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SimRNA-6e728187/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAUCUUCGCUGCGAUU 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/SimRNA-6e728187/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SimRNA-6e728187/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAUCUUCGCUGCGAUU 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/SimRNA-6e728187/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SimRNA-6e728187/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAUCUUCGCUGCGAUU 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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: -104.598654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.598654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.598654 (E_RNA) where: Base-Base interactions energy: -0.570 where: short stacking energy: -0.570 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -104.598654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.598654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.598654 (E_RNA) where: Base-Base interactions energy: -0.570 where: short stacking energy: -0.570 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -104.598654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.598654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.598654 (E_RNA) where: Base-Base interactions energy: -0.570 where: short stacking energy: -0.570 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -104.598654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.598654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.598654 (E_RNA) where: Base-Base interactions energy: -0.570 where: short stacking energy: -0.570 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -104.598654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.598654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.598654 (E_RNA) where: Base-Base interactions energy: -0.570 where: short stacking energy: -0.570 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -104.598654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.598654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.598654 (E_RNA) where: Base-Base interactions energy: -0.570 where: short stacking energy: -0.570 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -104.598654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.598654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.598654 (E_RNA) where: Base-Base interactions energy: -0.570 where: short stacking energy: -0.570 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -104.598654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.598654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.598654 (E_RNA) where: Base-Base interactions energy: -0.570 where: short stacking energy: -0.570 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -104.598654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.598654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.598654 (E_RNA) where: Base-Base interactions energy: -0.570 where: short stacking energy: -0.570 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -104.598654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.598654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.598654 (E_RNA) where: Base-Base interactions energy: -0.570 where: short stacking energy: -0.570 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -164.776138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.776138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.776138 (E_RNA) where: Base-Base interactions energy: -84.073 where: short stacking energy: -73.303 Base-Backbone interact. energy: -0.144 local terms energy: -80.559099 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -18.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -149.131176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.131176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.131176 (E_RNA) where: Base-Base interactions energy: -63.039 where: short stacking energy: -63.039 Base-Backbone interact. energy: -0.040 local terms energy: -86.051518 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -11.149 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -196.607692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.607692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.607692 (E_RNA) where: Base-Base interactions energy: -123.284 where: short stacking energy: -48.758 Base-Backbone interact. energy: -0.370 local terms energy: -72.953429 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -11.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -138.372183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.372183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.372183 (E_RNA) where: Base-Base interactions energy: -57.343 where: short stacking energy: -57.343 Base-Backbone interact. energy: -0.045 local terms energy: -80.984247 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -11.301 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -129.821703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.821703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.821703 (E_RNA) where: Base-Base interactions energy: -49.104 where: short stacking energy: -39.170 Base-Backbone interact. energy: -0.633 local terms energy: -80.084141 where: bonds (distance) C4'-P energy: -11.765 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -13.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -133.007015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.007015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.007015 (E_RNA) where: Base-Base interactions energy: -58.186 where: short stacking energy: -44.382 Base-Backbone interact. energy: -0.197 local terms energy: -74.624805 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -11.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -107.842873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.842873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.842873 (E_RNA) where: Base-Base interactions energy: -20.207 where: short stacking energy: -20.207 Base-Backbone interact. energy: -0.000 local terms energy: -87.635639 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -6.403 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -107.358797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.358797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.358797 (E_RNA) where: Base-Base interactions energy: -45.275 where: short stacking energy: -45.275 Base-Backbone interact. energy: -0.088 local terms energy: -61.995457 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -5.285 tors. eta vs tors. theta energy: -10.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -115.528271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.528271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.528271 (E_RNA) where: Base-Base interactions energy: -58.310 where: short stacking energy: -35.048 Base-Backbone interact. energy: -0.154 local terms energy: -57.064975 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -2.270 tors. eta vs tors. theta energy: 1.220 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: 2 Temperature: 1.350000 Total energy: -104.525978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.525978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.525978 (E_RNA) where: Base-Base interactions energy: -44.838 where: short stacking energy: -34.540 Base-Backbone interact. energy: -0.740 local terms energy: -58.948114 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -1.929 tors. eta vs tors. theta energy: -2.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -217.422495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.422495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.422495 (E_RNA) where: Base-Base interactions energy: -129.600 where: short stacking energy: -72.863 Base-Backbone interact. energy: -0.135 local terms energy: -87.688003 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -17.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -192.136079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.136079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.136079 (E_RNA) where: Base-Base interactions energy: -112.346 where: short stacking energy: -56.139 Base-Backbone interact. energy: -0.070 local terms energy: -79.720108 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -2.504 tors. eta vs tors. theta energy: -13.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -169.388714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.388714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.388714 (E_RNA) where: Base-Base interactions energy: -88.893 where: short stacking energy: -55.615 Base-Backbone interact. energy: -0.715 local terms energy: -79.780029 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -10.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -150.181603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.181603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.181603 (E_RNA) where: Base-Base interactions energy: -75.412 where: short stacking energy: -39.301 Base-Backbone interact. energy: 0.887 local terms energy: -75.656415 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -8.311 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: 3 Temperature: 1.100000 Total energy: -125.838506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.838506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.838506 (E_RNA) where: Base-Base interactions energy: -55.997 where: short stacking energy: -45.788 Base-Backbone interact. energy: -0.015 local terms energy: -69.826805 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -136.019574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.019574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.019574 (E_RNA) where: Base-Base interactions energy: -64.346 where: short stacking energy: -56.095 Base-Backbone interact. energy: -0.110 local terms energy: -71.563441 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -9.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -154.543015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.543015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.543015 (E_RNA) where: Base-Base interactions energy: -78.355 where: short stacking energy: -57.501 Base-Backbone interact. energy: -0.019 local terms energy: -76.169689 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -2.435 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -103.503805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.503805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.503805 (E_RNA) where: Base-Base interactions energy: -51.307 where: short stacking energy: -31.484 Base-Backbone interact. energy: -0.279 local terms energy: -51.917966 where: bonds (distance) C4'-P energy: -9.061 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -11.689 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -3.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -99.600277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.600277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.600277 (E_RNA) where: Base-Base interactions energy: -38.468 where: short stacking energy: -25.636 Base-Backbone interact. energy: -0.565 local terms energy: -60.566696 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: 3.782 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: 3 Temperature: 1.350000 Total energy: -97.859745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.859745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.859745 (E_RNA) where: Base-Base interactions energy: -31.365 where: short stacking energy: -31.365 Base-Backbone interact. energy: -0.227 local terms energy: -66.267013 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -1.759 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: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -241.010302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.010302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.010302 (E_RNA) where: Base-Base interactions energy: -138.457 where: short stacking energy: -84.642 Base-Backbone interact. energy: -1.300 local terms energy: -101.253396 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -26.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -224.235540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.235540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.235540 (E_RNA) where: Base-Base interactions energy: -139.540 where: short stacking energy: -69.603 Base-Backbone interact. energy: 0.546 local terms energy: -85.241327 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -12.374 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -19.494 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: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -181.172462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.172462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.172462 (E_RNA) where: Base-Base interactions energy: -104.522 where: short stacking energy: -62.632 Base-Backbone interact. energy: 1.642 local terms energy: -78.292071 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -12.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -172.782544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.782544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.782544 (E_RNA) where: Base-Base interactions energy: -93.049 where: short stacking energy: -61.031 Base-Backbone interact. energy: 1.107 local terms energy: -80.840447 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -12.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -159.936956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.936956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.936956 (E_RNA) where: Base-Base interactions energy: -77.843 where: short stacking energy: -61.740 Base-Backbone interact. energy: -0.946 local terms energy: -81.148041 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -13.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -122.432362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.432362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.432362 (E_RNA) where: Base-Base interactions energy: -57.706 where: short stacking energy: -52.639 Base-Backbone interact. energy: -0.031 local terms energy: -64.695208 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -1.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -128.160823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.160823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.160823 (E_RNA) where: Base-Base interactions energy: -60.703 where: short stacking energy: -37.447 Base-Backbone interact. energy: -0.292 local terms energy: -67.166105 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -3.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -111.844005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.844005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.844005 (E_RNA) where: Base-Base interactions energy: -47.839 where: short stacking energy: -35.166 Base-Backbone interact. energy: -0.760 local terms energy: -63.245363 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -1.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -103.391565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.391565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.391565 (E_RNA) where: Base-Base interactions energy: -32.348 where: short stacking energy: -25.455 Base-Backbone interact. energy: 0.995 local terms energy: -72.038727 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -3.553 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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -89.134206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.134206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.134206 (E_RNA) where: Base-Base interactions energy: -22.091 where: short stacking energy: -21.305 Base-Backbone interact. energy: -0.684 local terms energy: -66.359736 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -1.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -245.745579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.745579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.745579 (E_RNA) where: Base-Base interactions energy: -141.597 where: short stacking energy: -79.551 Base-Backbone interact. energy: -1.466 local terms energy: -102.683268 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -25.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -219.194572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.194572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.194572 (E_RNA) where: Base-Base interactions energy: -118.410 where: short stacking energy: -71.386 Base-Backbone interact. energy: -0.188 local terms energy: -100.596635 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -25.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -180.064217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.064217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.064217 (E_RNA) where: Base-Base interactions energy: -97.949 where: short stacking energy: -60.377 Base-Backbone interact. energy: 1.068 local terms energy: -83.183357 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -15.112 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: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -202.039268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.039268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.039268 (E_RNA) where: Base-Base interactions energy: -129.861 where: short stacking energy: -62.208 Base-Backbone interact. energy: -1.469 local terms energy: -70.709427 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -12.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -166.172967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.172967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.172967 (E_RNA) where: Base-Base interactions energy: -94.442 where: short stacking energy: -49.833 Base-Backbone interact. energy: -0.331 local terms energy: -71.399443 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -13.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -126.527566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.527566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.527566 (E_RNA) where: Base-Base interactions energy: -45.814 where: short stacking energy: -45.473 Base-Backbone interact. energy: -0.071 local terms energy: -80.642206 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -7.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -136.967334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.967334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.967334 (E_RNA) where: Base-Base interactions energy: -67.854 where: short stacking energy: -52.867 Base-Backbone interact. energy: -0.243 local terms energy: -68.870758 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -5.402 tors. eta vs tors. theta energy: -10.475 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: 5 Temperature: 1.250000 Total energy: -121.508583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.508583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.508583 (E_RNA) where: Base-Base interactions energy: -55.185 where: short stacking energy: -42.127 Base-Backbone interact. energy: -1.088 local terms energy: -65.235578 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -5.564 tors. eta vs tors. theta energy: -1.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -109.409863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.409863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.409863 (E_RNA) where: Base-Base interactions energy: -36.742 where: short stacking energy: -37.042 Base-Backbone interact. energy: -0.132 local terms energy: -72.536140 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -4.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -113.632492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.632492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.632492 (E_RNA) where: Base-Base interactions energy: -43.099 where: short stacking energy: -36.044 Base-Backbone interact. energy: 0.057 local terms energy: -70.590032 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -6.200 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: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -261.730415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.730415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.730415 (E_RNA) where: Base-Base interactions energy: -167.488 where: short stacking energy: -88.240 Base-Backbone interact. energy: -0.666 local terms energy: -93.577024 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -24.607 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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -218.062568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.062568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.062568 (E_RNA) where: Base-Base interactions energy: -125.034 where: short stacking energy: -71.456 Base-Backbone interact. energy: -0.086 local terms energy: -92.942976 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -16.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -218.918915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.918915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.918915 (E_RNA) where: Base-Base interactions energy: -145.512 where: short stacking energy: -62.307 Base-Backbone interact. energy: -0.526 local terms energy: -72.880973 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -5.425 tors. eta vs tors. theta energy: -9.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -179.346676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.346676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.346676 (E_RNA) where: Base-Base interactions energy: -109.626 where: short stacking energy: -42.415 Base-Backbone interact. energy: -0.217 local terms energy: -69.504087 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -9.567 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: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -145.682633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.682633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.682633 (E_RNA) where: Base-Base interactions energy: -64.112 where: short stacking energy: -53.268 Base-Backbone interact. energy: -0.200 local terms energy: -81.371088 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -9.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -166.312940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.312940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.312940 (E_RNA) where: Base-Base interactions energy: -90.597 where: short stacking energy: -42.946 Base-Backbone interact. energy: -0.256 local terms energy: -75.459776 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -12.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -114.426718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.426718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.426718 (E_RNA) where: Base-Base interactions energy: -48.004 where: short stacking energy: -45.573 Base-Backbone interact. energy: 0.105 local terms energy: -66.528123 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -3.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -119.265655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.265655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.265655 (E_RNA) where: Base-Base interactions energy: -53.663 where: short stacking energy: -43.588 Base-Backbone interact. energy: -0.109 local terms energy: -65.492806 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -5.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -103.841856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.841856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.841856 (E_RNA) where: Base-Base interactions energy: -41.725 where: short stacking energy: -39.309 Base-Backbone interact. energy: -0.299 local terms energy: -61.817385 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -3.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -92.874039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.874039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.874039 (E_RNA) where: Base-Base interactions energy: -31.953 where: short stacking energy: -16.134 Base-Backbone interact. energy: -0.454 local terms energy: -60.467175 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: 0.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -270.932788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.932788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.932788 (E_RNA) where: Base-Base interactions energy: -173.853 where: short stacking energy: -83.591 Base-Backbone interact. energy: -0.194 local terms energy: -96.885551 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -24.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -236.942984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.942984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.942984 (E_RNA) where: Base-Base interactions energy: -141.115 where: short stacking energy: -81.935 Base-Backbone interact. energy: -0.550 local terms energy: -95.277742 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -22.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -216.749533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.749533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.749533 (E_RNA) where: Base-Base interactions energy: -136.239 where: short stacking energy: -81.191 Base-Backbone interact. energy: -0.603 local terms energy: -79.908212 where: bonds (distance) C4'-P energy: -11.624 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -22.009 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: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -189.638478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.638478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.638478 (E_RNA) where: Base-Base interactions energy: -104.283 where: short stacking energy: -60.336 Base-Backbone interact. energy: -0.465 local terms energy: -84.890112 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -10.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -157.492038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.492038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.492038 (E_RNA) where: Base-Base interactions energy: -80.770 where: short stacking energy: -48.310 Base-Backbone interact. energy: -0.523 local terms energy: -76.198826 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -6.628 tors. eta vs tors. theta energy: -9.786 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: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -163.686756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.686756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.686756 (E_RNA) where: Base-Base interactions energy: -89.628 where: short stacking energy: -53.257 Base-Backbone interact. energy: 1.237 local terms energy: -75.295553 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -5.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -113.700125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.700125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.700125 (E_RNA) where: Base-Base interactions energy: -51.469 where: short stacking energy: -42.130 Base-Backbone interact. energy: -0.161 local terms energy: -62.070027 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -3.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -115.535015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.535015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.535015 (E_RNA) where: Base-Base interactions energy: -59.860 where: short stacking energy: -14.636 Base-Backbone interact. energy: 0.096 local terms energy: -55.770599 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: 6.102 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: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -105.138546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.138546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.138546 (E_RNA) where: Base-Base interactions energy: -49.917 where: short stacking energy: -38.482 Base-Backbone interact. energy: -0.569 local terms energy: -54.651613 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -12.511 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: 1.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -98.375771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.375771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.375771 (E_RNA) where: Base-Base interactions energy: -23.740 where: short stacking energy: -23.740 Base-Backbone interact. energy: -0.220 local terms energy: -74.415585 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -4.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -278.718457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.718457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.718457 (E_RNA) where: Base-Base interactions energy: -174.896 where: short stacking energy: -89.925 Base-Backbone interact. energy: -0.158 local terms energy: -103.664360 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -27.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -235.534862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.534862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.534862 (E_RNA) where: Base-Base interactions energy: -145.042 where: short stacking energy: -75.667 Base-Backbone interact. energy: -0.802 local terms energy: -89.691548 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -17.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -220.073405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.073405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.073405 (E_RNA) where: Base-Base interactions energy: -135.945 where: short stacking energy: -57.157 Base-Backbone interact. energy: 2.759 local terms energy: -86.888236 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -10.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -181.254706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.254706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.254706 (E_RNA) where: Base-Base interactions energy: -106.008 where: short stacking energy: -54.241 Base-Backbone interact. energy: 0.520 local terms energy: -75.766766 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -11.940 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -13.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -167.235593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.235593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.235593 (E_RNA) where: Base-Base interactions energy: -89.580 where: short stacking energy: -58.832 Base-Backbone interact. energy: 1.504 local terms energy: -79.159212 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -17.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -171.335691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.335691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.335691 (E_RNA) where: Base-Base interactions energy: -101.374 where: short stacking energy: -48.652 Base-Backbone interact. energy: 0.049 local terms energy: -70.010558 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -10.785 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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -115.046233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.046233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.046233 (E_RNA) where: Base-Base interactions energy: -48.036 where: short stacking energy: -31.659 Base-Backbone interact. energy: -0.056 local terms energy: -66.954545 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -9.790 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: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -116.424308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.424308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.424308 (E_RNA) where: Base-Base interactions energy: -45.836 where: short stacking energy: -41.823 Base-Backbone interact. energy: -0.070 local terms energy: -70.518176 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -5.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -121.417625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.417625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.417625 (E_RNA) where: Base-Base interactions energy: -53.374 where: short stacking energy: -31.144 Base-Backbone interact. energy: -0.352 local terms energy: -67.691153 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -1.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -109.874004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.874004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.874004 (E_RNA) where: Base-Base interactions energy: -59.841 where: short stacking energy: -28.052 Base-Backbone interact. energy: -0.010 local terms energy: -50.023194 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -10.731 flat angles P-C4'-P energy: -15.025 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: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -271.146291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.146291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.146291 (E_RNA) where: Base-Base interactions energy: -169.528 where: short stacking energy: -91.295 Base-Backbone interact. energy: -1.435 local terms energy: -100.184164 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -25.330 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: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -229.045623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.045623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.045623 (E_RNA) where: Base-Base interactions energy: -144.074 where: short stacking energy: -74.631 Base-Backbone interact. energy: 1.700 local terms energy: -86.671974 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -18.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -217.449306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.449306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.449306 (E_RNA) where: Base-Base interactions energy: -127.383 where: short stacking energy: -63.590 Base-Backbone interact. energy: -3.305 local terms energy: -86.761224 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -13.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -199.512833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.512833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.512833 (E_RNA) where: Base-Base interactions energy: -118.628 where: short stacking energy: -53.213 Base-Backbone interact. energy: -0.395 local terms energy: -80.490773 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -5.128 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: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -157.282697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.282697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.282697 (E_RNA) where: Base-Base interactions energy: -78.759 where: short stacking energy: -51.174 Base-Backbone interact. energy: -0.290 local terms energy: -78.234138 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -6.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -141.828487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.828487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.828487 (E_RNA) where: Base-Base interactions energy: -75.325 where: short stacking energy: -39.159 Base-Backbone interact. energy: -0.229 local terms energy: -66.274511 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -13.619 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -9.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -119.149804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.149804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.149804 (E_RNA) where: Base-Base interactions energy: -49.381 where: short stacking energy: -44.593 Base-Backbone interact. energy: -0.245 local terms energy: -69.523454 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -6.095 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: 9 Temperature: 1.250000 Total energy: -121.511773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.511773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.511773 (E_RNA) where: Base-Base interactions energy: -64.915 where: short stacking energy: -42.496 Base-Backbone interact. energy: -0.358 local terms energy: -56.239055 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: 0.957 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: 9 Temperature: 1.300000 Total energy: -111.144537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.144537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.144537 (E_RNA) where: Base-Base interactions energy: -57.857 where: short stacking energy: -35.299 Base-Backbone interact. energy: -0.416 local terms energy: -52.872029 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -5.532 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: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -102.380746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.380746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.380746 (E_RNA) where: Base-Base interactions energy: -52.160 where: short stacking energy: -41.205 Base-Backbone interact. energy: -0.139 local terms energy: -50.081421 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -11.872 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -0.840 tors. eta vs tors. theta energy: -0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -283.327443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.327443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.327443 (E_RNA) where: Base-Base interactions energy: -185.366 where: short stacking energy: -88.616 Base-Backbone interact. energy: -1.764 local terms energy: -96.196840 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -25.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -244.919889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.919889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.919889 (E_RNA) where: Base-Base interactions energy: -155.649 where: short stacking energy: -72.538 Base-Backbone interact. energy: -0.451 local terms energy: -88.819180 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -19.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -208.058016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.058016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.058016 (E_RNA) where: Base-Base interactions energy: -129.571 where: short stacking energy: -71.370 Base-Backbone interact. energy: -0.176 local terms energy: -78.310278 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -10.693 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -15.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -188.584564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.584564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.584564 (E_RNA) where: Base-Base interactions energy: -104.180 where: short stacking energy: -60.614 Base-Backbone interact. energy: -0.008 local terms energy: -84.396140 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -17.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -202.467628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.467628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.467628 (E_RNA) where: Base-Base interactions energy: -121.802 where: short stacking energy: -67.027 Base-Backbone interact. energy: 0.879 local terms energy: -81.545107 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -16.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -137.300868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.300868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.300868 (E_RNA) where: Base-Base interactions energy: -57.743 where: short stacking energy: -50.000 Base-Backbone interact. energy: -0.481 local terms energy: -79.076690 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -11.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -119.576715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.576715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.576715 (E_RNA) where: Base-Base interactions energy: -50.845 where: short stacking energy: -48.672 Base-Backbone interact. energy: -0.008 local terms energy: -68.723606 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -9.590 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: 10 Temperature: 1.250000 Total energy: -108.658632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.658632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.658632 (E_RNA) where: Base-Base interactions energy: -43.535 where: short stacking energy: -34.229 Base-Backbone interact. energy: -0.763 local terms energy: -64.359987 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: 2.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -118.805768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.805768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.805768 (E_RNA) where: Base-Base interactions energy: -41.884 where: short stacking energy: -35.048 Base-Backbone interact. energy: -0.994 local terms energy: -75.927449 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -3.200 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: 10 Temperature: 1.350000 Total energy: -95.405912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.405912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.405912 (E_RNA) where: Base-Base interactions energy: -38.283 where: short stacking energy: -32.833 Base-Backbone interact. energy: 0.121 local terms energy: -57.243558 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: 0.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -269.383721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.383721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.383721 (E_RNA) where: Base-Base interactions energy: -174.761 where: short stacking energy: -81.086 Base-Backbone interact. energy: -1.449 local terms energy: -93.174177 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -10.705 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: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -262.630957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.630957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.630957 (E_RNA) where: Base-Base interactions energy: -174.205 where: short stacking energy: -70.842 Base-Backbone interact. energy: -0.145 local terms energy: -88.281599 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -17.854 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: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -200.138862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.138862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.138862 (E_RNA) where: Base-Base interactions energy: -127.191 where: short stacking energy: -72.100 Base-Backbone interact. energy: -0.226 local terms energy: -72.722300 where: bonds (distance) C4'-P energy: -11.358 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -15.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -197.676692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.676692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.676692 (E_RNA) where: Base-Base interactions energy: -116.823 where: short stacking energy: -58.749 Base-Backbone interact. energy: -0.204 local terms energy: -80.649523 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -15.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -160.153620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.153620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.153620 (E_RNA) where: Base-Base interactions energy: -86.326 where: short stacking energy: -48.480 Base-Backbone interact. energy: -0.792 local terms energy: -73.034655 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -10.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -140.441407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.441407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.441407 (E_RNA) where: Base-Base interactions energy: -67.655 where: short stacking energy: -47.884 Base-Backbone interact. energy: 1.445 local terms energy: -74.231880 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -12.299 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -12.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -118.110692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.110692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.110692 (E_RNA) where: Base-Base interactions energy: -41.356 where: short stacking energy: -29.427 Base-Backbone interact. energy: 0.502 local terms energy: -77.255819 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -4.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -110.465810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.465810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.465810 (E_RNA) where: Base-Base interactions energy: -43.690 where: short stacking energy: -34.437 Base-Backbone interact. energy: -0.138 local terms energy: -66.637239 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -2.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -93.287511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.287511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.287511 (E_RNA) where: Base-Base interactions energy: -38.604 where: short stacking energy: -29.693 Base-Backbone interact. energy: -0.221 local terms energy: -54.462820 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -5.021 tors. eta vs tors. theta energy: -1.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -93.997386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.997386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.997386 (E_RNA) where: Base-Base interactions energy: -50.796 where: short stacking energy: -43.601 Base-Backbone interact. energy: -0.521 local terms energy: -42.680629 where: bonds (distance) C4'-P energy: -9.502 bonds (distance) P-C4' energy: -6.721 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -12.338 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: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -268.155600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.155600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.155600 (E_RNA) where: Base-Base interactions energy: -166.358 where: short stacking energy: -75.062 Base-Backbone interact. energy: -1.324 local terms energy: -100.473256 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -21.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -265.334168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.334168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.334168 (E_RNA) where: Base-Base interactions energy: -174.314 where: short stacking energy: -76.453 Base-Backbone interact. energy: -0.015 local terms energy: -91.004829 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -23.799 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: 12 Temperature: 1.000000 Total energy: -243.258021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.258021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.258021 (E_RNA) where: Base-Base interactions energy: -148.917 where: short stacking energy: -82.225 Base-Backbone interact. energy: -0.307 local terms energy: -94.034406 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -20.735 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: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -203.158057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.158057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.158057 (E_RNA) where: Base-Base interactions energy: -119.353 where: short stacking energy: -58.290 Base-Backbone interact. energy: -0.946 local terms energy: -82.859098 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -15.122 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: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -159.564385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.564385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.564385 (E_RNA) where: Base-Base interactions energy: -86.569 where: short stacking energy: -46.205 Base-Backbone interact. energy: -0.406 local terms energy: -72.588482 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -6.950 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: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -128.828866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.828866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.828866 (E_RNA) where: Base-Base interactions energy: -51.493 where: short stacking energy: -50.448 Base-Backbone interact. energy: -0.126 local terms energy: -77.209718 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -10.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -127.192527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.192527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.192527 (E_RNA) where: Base-Base interactions energy: -65.085 where: short stacking energy: -34.315 Base-Backbone interact. energy: -0.563 local terms energy: -61.544693 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: 0.125 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: 12 Temperature: 1.250000 Total energy: -97.939917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.939917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.939917 (E_RNA) where: Base-Base interactions energy: -32.351 where: short stacking energy: -31.172 Base-Backbone interact. energy: 0.148 local terms energy: -65.736404 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -3.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -101.913893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.913893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.913893 (E_RNA) where: Base-Base interactions energy: -32.684 where: short stacking energy: -22.455 Base-Backbone interact. energy: -1.090 local terms energy: -68.140173 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -3.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -81.913289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.913289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.913289 (E_RNA) where: Base-Base interactions energy: -29.122 where: short stacking energy: -15.729 Base-Backbone interact. energy: -0.823 local terms energy: -51.968720 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -3.667 tors. eta vs tors. theta energy: 5.296 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: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -271.930645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.930645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.930645 (E_RNA) where: Base-Base interactions energy: -170.528 where: short stacking energy: -97.003 Base-Backbone interact. energy: -0.007 local terms energy: -101.395572 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -23.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -268.439616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.439616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.439616 (E_RNA) where: Base-Base interactions energy: -179.716 where: short stacking energy: -74.339 Base-Backbone interact. energy: -0.457 local terms energy: -88.267244 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -20.370 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: 13 Temperature: 1.000000 Total energy: -254.998215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.998215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.998215 (E_RNA) where: Base-Base interactions energy: -162.060 where: short stacking energy: -80.376 Base-Backbone interact. energy: -0.380 local terms energy: -92.558432 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -19.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -237.682239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.682239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.682239 (E_RNA) where: Base-Base interactions energy: -151.504 where: short stacking energy: -58.477 Base-Backbone interact. energy: -0.415 local terms energy: -85.762596 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -17.068 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: 13 Temperature: 1.100000 Total energy: -167.950404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.950404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.950404 (E_RNA) where: Base-Base interactions energy: -87.537 where: short stacking energy: -58.438 Base-Backbone interact. energy: 0.602 local terms energy: -81.015342 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -16.526 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: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -126.543927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.543927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.543927 (E_RNA) where: Base-Base interactions energy: -56.214 where: short stacking energy: -50.927 Base-Backbone interact. energy: -0.115 local terms energy: -70.215476 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -8.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -118.268954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.268954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.268954 (E_RNA) where: Base-Base interactions energy: -60.011 where: short stacking energy: -37.438 Base-Backbone interact. energy: -0.476 local terms energy: -57.782256 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -3.171 tors. eta vs tors. theta energy: -2.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -115.115764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.115764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.115764 (E_RNA) where: Base-Base interactions energy: -41.621 where: short stacking energy: -39.835 Base-Backbone interact. energy: -0.118 local terms energy: -73.377466 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -11.589 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -7.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -113.177770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.177770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.177770 (E_RNA) where: Base-Base interactions energy: -55.582 where: short stacking energy: -42.219 Base-Backbone interact. energy: -0.248 local terms energy: -57.347867 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -5.711 tors. eta vs tors. theta energy: -1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -92.002541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.002541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.002541 (E_RNA) where: Base-Base interactions energy: -32.913 where: short stacking energy: -32.913 Base-Backbone interact. energy: -0.171 local terms energy: -58.918781 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -2.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -310.968553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.968553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.968553 (E_RNA) where: Base-Base interactions energy: -204.390 where: short stacking energy: -96.820 Base-Backbone interact. energy: -0.009 local terms energy: -106.569811 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -270.516940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.516940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.516940 (E_RNA) where: Base-Base interactions energy: -172.062 where: short stacking energy: -88.217 Base-Backbone interact. energy: -0.066 local terms energy: -98.388950 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -20.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -239.924874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.924874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.924874 (E_RNA) where: Base-Base interactions energy: -151.970 where: short stacking energy: -71.051 Base-Backbone interact. energy: -0.580 local terms energy: -87.374289 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -18.502 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: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -254.480971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.480971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.480971 (E_RNA) where: Base-Base interactions energy: -164.394 where: short stacking energy: -78.472 Base-Backbone interact. energy: -0.175 local terms energy: -89.911406 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -18.287 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: 14 Temperature: 1.100000 Total energy: -139.351402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.351402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.351402 (E_RNA) where: Base-Base interactions energy: -65.119 where: short stacking energy: -51.839 Base-Backbone interact. energy: -0.372 local terms energy: -73.859970 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -4.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -189.169478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.169478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.169478 (E_RNA) where: Base-Base interactions energy: -114.186 where: short stacking energy: -52.586 Base-Backbone interact. energy: -1.294 local terms energy: -73.688757 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -10.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -118.716533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.716533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.716533 (E_RNA) where: Base-Base interactions energy: -41.814 where: short stacking energy: -42.614 Base-Backbone interact. energy: -0.355 local terms energy: -76.547268 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -10.237 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: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -112.101158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.101158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.101158 (E_RNA) where: Base-Base interactions energy: -48.198 where: short stacking energy: -25.903 Base-Backbone interact. energy: 0.085 local terms energy: -63.988066 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -3.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -104.374923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.374923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.374923 (E_RNA) where: Base-Base interactions energy: -37.998 where: short stacking energy: -37.729 Base-Backbone interact. energy: -0.146 local terms energy: -66.230591 where: bonds (distance) C4'-P energy: -10.889 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -8.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -108.639769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.639769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.639769 (E_RNA) where: Base-Base interactions energy: -36.973 where: short stacking energy: -32.097 Base-Backbone interact. energy: -0.621 local terms energy: -71.045927 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -7.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -316.299982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.299982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.299982 (E_RNA) where: Base-Base interactions energy: -213.360 where: short stacking energy: -96.487 Base-Backbone interact. energy: 0.885 local terms energy: -103.824506 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -30.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -268.681432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.681432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.681432 (E_RNA) where: Base-Base interactions energy: -171.929 where: short stacking energy: -88.038 Base-Backbone interact. energy: -0.010 local terms energy: -96.743214 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -243.937216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.937216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.937216 (E_RNA) where: Base-Base interactions energy: -163.881 where: short stacking energy: -75.662 Base-Backbone interact. energy: -0.405 local terms energy: -79.650650 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -16.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -252.657982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.657982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.657982 (E_RNA) where: Base-Base interactions energy: -162.145 where: short stacking energy: -76.235 Base-Backbone interact. energy: -1.867 local terms energy: -88.646061 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -15.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -140.956848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.956848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.956848 (E_RNA) where: Base-Base interactions energy: -64.111 where: short stacking energy: -61.898 Base-Backbone interact. energy: -0.838 local terms energy: -76.007251 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: -11.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -209.158717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.158717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.158717 (E_RNA) where: Base-Base interactions energy: -128.969 where: short stacking energy: -57.239 Base-Backbone interact. energy: 2.311 local terms energy: -82.500532 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -10.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -111.783794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.783794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.783794 (E_RNA) where: Base-Base interactions energy: -47.624 where: short stacking energy: -38.660 Base-Backbone interact. energy: -1.620 local terms energy: -62.539387 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -7.367 tors. eta vs tors. theta energy: -2.967 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: 15 Temperature: 1.250000 Total energy: -99.931928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.931928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.931928 (E_RNA) where: Base-Base interactions energy: -35.666 where: short stacking energy: -33.355 Base-Backbone interact. energy: -0.203 local terms energy: -64.063056 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -1.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -109.254388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.254388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.254388 (E_RNA) where: Base-Base interactions energy: -44.718 where: short stacking energy: -44.718 Base-Backbone interact. energy: 0.133 local terms energy: -64.668643 where: bonds (distance) C4'-P energy: -7.934 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -6.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -112.773931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.773931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.773931 (E_RNA) where: Base-Base interactions energy: -50.232 where: short stacking energy: -26.461 Base-Backbone interact. energy: -0.917 local terms energy: -61.624839 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -5.479 tors. eta vs tors. theta energy: -2.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -335.587607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.587607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.587607 (E_RNA) where: Base-Base interactions energy: -226.055 where: short stacking energy: -104.467 Base-Backbone interact. energy: -1.508 local terms energy: -108.024087 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -32.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -267.664793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.664793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.664793 (E_RNA) where: Base-Base interactions energy: -173.560 where: short stacking energy: -84.505 Base-Backbone interact. energy: -0.062 local terms energy: -94.043194 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -22.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -263.410783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.410783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.410783 (E_RNA) where: Base-Base interactions energy: -170.309 where: short stacking energy: -84.865 Base-Backbone interact. energy: 0.125 local terms energy: -93.227312 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -247.258349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.258349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.258349 (E_RNA) where: Base-Base interactions energy: -164.486 where: short stacking energy: -73.670 Base-Backbone interact. energy: -0.250 local terms energy: -82.522343 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -18.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -244.942915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.942915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.942915 (E_RNA) where: Base-Base interactions energy: -164.553 where: short stacking energy: -77.384 Base-Backbone interact. energy: -0.092 local terms energy: -80.297487 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -16.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -115.761215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.761215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.761215 (E_RNA) where: Base-Base interactions energy: -38.427 where: short stacking energy: -37.988 Base-Backbone interact. energy: -0.200 local terms energy: -77.134382 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -6.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -125.729264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.729264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.729264 (E_RNA) where: Base-Base interactions energy: -58.930 where: short stacking energy: -42.573 Base-Backbone interact. energy: -0.461 local terms energy: -66.338664 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -6.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -110.306680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.306680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.306680 (E_RNA) where: Base-Base interactions energy: -53.417 where: short stacking energy: -42.955 Base-Backbone interact. energy: -0.282 local terms energy: -56.607865 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -3.793 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: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -207.746572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.746572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.746572 (E_RNA) where: Base-Base interactions energy: -145.436 where: short stacking energy: -63.041 Base-Backbone interact. energy: -0.274 local terms energy: -62.036678 where: bonds (distance) C4'-P energy: -8.133 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -6.955 tors. eta vs tors. theta energy: -13.195 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: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -99.863068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.863068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.863068 (E_RNA) where: Base-Base interactions energy: -40.286 where: short stacking energy: -32.155 Base-Backbone interact. energy: 0.656 local terms energy: -60.233314 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -11.897 flat angles P-C4'-P energy: -12.184 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: 17 Temperature: 0.900000 Total energy: -322.516350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.516350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.516350 (E_RNA) where: Base-Base interactions energy: -218.118 where: short stacking energy: -95.422 Base-Backbone interact. energy: -1.125 local terms energy: -103.273108 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -29.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -275.695742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.695742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.695742 (E_RNA) where: Base-Base interactions energy: -174.436 where: short stacking energy: -85.608 Base-Backbone interact. energy: -0.888 local terms energy: -100.371997 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -20.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -263.145026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.145026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.145026 (E_RNA) where: Base-Base interactions energy: -168.675 where: short stacking energy: -81.571 Base-Backbone interact. energy: -0.431 local terms energy: -94.038526 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -24.739 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: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -263.041626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.041626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.041626 (E_RNA) where: Base-Base interactions energy: -167.899 where: short stacking energy: -79.442 Base-Backbone interact. energy: -1.186 local terms energy: -93.956690 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -18.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -219.408976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.408976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.408976 (E_RNA) where: Base-Base interactions energy: -129.499 where: short stacking energy: -52.730 Base-Backbone interact. energy: -0.118 local terms energy: -89.792434 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -15.500 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: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -120.991828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.991828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.991828 (E_RNA) where: Base-Base interactions energy: -54.016 where: short stacking energy: -46.639 Base-Backbone interact. energy: -0.739 local terms energy: -66.236587 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -11.140 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -8.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -124.692288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.692288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.692288 (E_RNA) where: Base-Base interactions energy: -66.634 where: short stacking energy: -46.205 Base-Backbone interact. energy: -0.373 local terms energy: -57.685701 where: bonds (distance) C4'-P energy: -9.793 bonds (distance) P-C4' energy: -9.420 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -7.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -248.461602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.461602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.461602 (E_RNA) where: Base-Base interactions energy: -169.509 where: short stacking energy: -67.429 Base-Backbone interact. energy: -0.054 local terms energy: -78.898478 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -11.854 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -18.651 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: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -104.189978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.189978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.189978 (E_RNA) where: Base-Base interactions energy: -32.761 where: short stacking energy: -27.995 Base-Backbone interact. energy: -0.767 local terms energy: -70.661575 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -1.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -97.299732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.299732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.299732 (E_RNA) where: Base-Base interactions energy: -35.096 where: short stacking energy: -29.471 Base-Backbone interact. energy: -0.783 local terms energy: -61.420814 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -4.625 tors. eta vs tors. theta energy: -1.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -321.157517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.157517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.157517 (E_RNA) where: Base-Base interactions energy: -216.819 where: short stacking energy: -96.508 Base-Backbone interact. energy: -0.001 local terms energy: -104.337453 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -31.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -274.861295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.861295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.861295 (E_RNA) where: Base-Base interactions energy: -174.153 where: short stacking energy: -88.870 Base-Backbone interact. energy: -0.184 local terms energy: -100.525005 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -24.885 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: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -302.734059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.734059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.734059 (E_RNA) where: Base-Base interactions energy: -202.647 where: short stacking energy: -92.784 Base-Backbone interact. energy: -0.000 local terms energy: -100.086926 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -25.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -252.518241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.518241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.518241 (E_RNA) where: Base-Base interactions energy: -165.793 where: short stacking energy: -82.129 Base-Backbone interact. energy: -0.113 local terms energy: -86.612376 where: bonds (distance) C4'-P energy: -9.580 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -22.036 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: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -221.437795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.437795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.437795 (E_RNA) where: Base-Base interactions energy: -154.737 where: short stacking energy: -56.280 Base-Backbone interact. energy: -0.866 local terms energy: -65.834784 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -8.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -140.696214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.696214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.696214 (E_RNA) where: Base-Base interactions energy: -62.920 where: short stacking energy: -41.886 Base-Backbone interact. energy: -0.165 local terms energy: -77.610767 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -4.493 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: 18 Temperature: 1.200000 Total energy: -273.903528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.903528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.903528 (E_RNA) where: Base-Base interactions energy: -191.849 where: short stacking energy: -81.963 Base-Backbone interact. energy: -0.627 local terms energy: -81.427387 where: bonds (distance) C4'-P energy: -8.078 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -111.250836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.250836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.250836 (E_RNA) where: Base-Base interactions energy: -56.123 where: short stacking energy: -31.865 Base-Backbone interact. energy: 2.414 local terms energy: -57.541702 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -6.606 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -4.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -106.904769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.904769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.904769 (E_RNA) where: Base-Base interactions energy: -44.190 where: short stacking energy: -34.242 Base-Backbone interact. energy: 0.219 local terms energy: -62.933306 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -4.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -92.602907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.602907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.602907 (E_RNA) where: Base-Base interactions energy: -34.511 where: short stacking energy: -31.734 Base-Backbone interact. energy: -0.383 local terms energy: -57.709589 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -4.173 tors. eta vs tors. theta energy: -5.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -321.236438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.236438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.236438 (E_RNA) where: Base-Base interactions energy: -210.636 where: short stacking energy: -99.649 Base-Backbone interact. energy: -1.711 local terms energy: -108.888665 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -30.974 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: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -317.294043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.294043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.294043 (E_RNA) where: Base-Base interactions energy: -215.600 where: short stacking energy: -99.818 Base-Backbone interact. energy: -0.005 local terms energy: -101.689458 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -29.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -267.481156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.481156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.481156 (E_RNA) where: Base-Base interactions energy: -172.786 where: short stacking energy: -84.985 Base-Backbone interact. energy: -0.100 local terms energy: -94.594988 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -21.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -257.141362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.141362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.141362 (E_RNA) where: Base-Base interactions energy: -170.250 where: short stacking energy: -81.534 Base-Backbone interact. energy: -0.304 local terms energy: -86.587082 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -21.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -200.481275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.481275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.481275 (E_RNA) where: Base-Base interactions energy: -126.433 where: short stacking energy: -52.027 Base-Backbone interact. energy: 0.709 local terms energy: -74.757484 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -11.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -257.093720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.093720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.093720 (E_RNA) where: Base-Base interactions energy: -174.619 where: short stacking energy: -79.290 Base-Backbone interact. energy: -0.795 local terms energy: -81.679634 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -3.511 tors. eta vs tors. theta energy: -20.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -123.821327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.821327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.821327 (E_RNA) where: Base-Base interactions energy: -57.045 where: short stacking energy: -34.243 Base-Backbone interact. energy: -0.975 local terms energy: -65.801598 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -4.238 tors. eta vs tors. theta energy: -7.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -108.522625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.522625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.522625 (E_RNA) where: Base-Base interactions energy: -56.609 where: short stacking energy: -33.226 Base-Backbone interact. energy: -0.095 local terms energy: -51.817760 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -6.183 tors. eta vs tors. theta energy: -1.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -95.577530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.577530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.577530 (E_RNA) where: Base-Base interactions energy: -33.780 where: short stacking energy: -29.085 Base-Backbone interact. energy: 2.292 local terms energy: -64.089616 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -1.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -107.082877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.082877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.082877 (E_RNA) where: Base-Base interactions energy: -46.745 where: short stacking energy: -35.023 Base-Backbone interact. energy: -0.459 local terms energy: -59.879122 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: 2.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -327.784552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.784552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.784552 (E_RNA) where: Base-Base interactions energy: -216.309 where: short stacking energy: -99.908 Base-Backbone interact. energy: -0.991 local terms energy: -110.484933 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -32.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -310.746688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.746688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.746688 (E_RNA) where: Base-Base interactions energy: -207.559 where: short stacking energy: -97.117 Base-Backbone interact. energy: -0.001 local terms energy: -103.186545 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -30.086 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: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -266.574807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.574807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.574807 (E_RNA) where: Base-Base interactions energy: -167.648 where: short stacking energy: -72.945 Base-Backbone interact. energy: -1.221 local terms energy: -97.705327 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -22.933 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: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -262.115296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.115296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.115296 (E_RNA) where: Base-Base interactions energy: -171.801 where: short stacking energy: -73.012 Base-Backbone interact. energy: -0.019 local terms energy: -90.295721 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -20.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -291.114264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.114264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.114264 (E_RNA) where: Base-Base interactions energy: -191.130 where: short stacking energy: -86.683 Base-Backbone interact. energy: -0.037 local terms energy: -99.947406 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -30.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -204.923084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.923084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.923084 (E_RNA) where: Base-Base interactions energy: -133.960 where: short stacking energy: -56.542 Base-Backbone interact. energy: -1.151 local terms energy: -69.811342 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -13.037 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -11.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -104.438116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.438116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.438116 (E_RNA) where: Base-Base interactions energy: -34.840 where: short stacking energy: -31.873 Base-Backbone interact. energy: -0.140 local terms energy: -69.458216 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -4.641 tors. eta vs tors. theta energy: -7.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -107.698550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.698550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.698550 (E_RNA) where: Base-Base interactions energy: -48.964 where: short stacking energy: -36.272 Base-Backbone interact. energy: 0.564 local terms energy: -59.298876 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -10.828 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -5.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -95.729758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.729758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.729758 (E_RNA) where: Base-Base interactions energy: -38.398 where: short stacking energy: -32.944 Base-Backbone interact. energy: -0.171 local terms energy: -57.160560 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -12.847 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: 0.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -95.785735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.785735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.785735 (E_RNA) where: Base-Base interactions energy: -47.328 where: short stacking energy: -38.587 Base-Backbone interact. energy: 3.960 local terms energy: -52.417760 where: bonds (distance) C4'-P energy: -10.413 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: -3.639 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: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -339.469667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.469667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.469667 (E_RNA) where: Base-Base interactions energy: -236.892 where: short stacking energy: -103.040 Base-Backbone interact. energy: -0.002 local terms energy: -102.575383 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -328.841059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.841059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.841059 (E_RNA) where: Base-Base interactions energy: -227.123 where: short stacking energy: -106.880 Base-Backbone interact. energy: -0.635 local terms energy: -101.083765 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -29.432 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: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -298.514504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.514504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.514504 (E_RNA) where: Base-Base interactions energy: -203.476 where: short stacking energy: -93.048 Base-Backbone interact. energy: -0.014 local terms energy: -95.024497 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -302.827310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.827310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.827310 (E_RNA) where: Base-Base interactions energy: -209.152 where: short stacking energy: -100.550 Base-Backbone interact. energy: -0.019 local terms energy: -93.656773 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -253.350109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.350109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.350109 (E_RNA) where: Base-Base interactions energy: -158.843 where: short stacking energy: -73.307 Base-Backbone interact. energy: -0.088 local terms energy: -94.419282 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -12.034 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: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -201.980807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.980807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.980807 (E_RNA) where: Base-Base interactions energy: -124.073 where: short stacking energy: -68.392 Base-Backbone interact. energy: -0.245 local terms energy: -77.663138 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -13.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -116.107207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.107207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.107207 (E_RNA) where: Base-Base interactions energy: -67.937 where: short stacking energy: -30.369 Base-Backbone interact. energy: -0.733 local terms energy: -47.436611 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -11.584 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -4.594 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: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -104.402294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.402294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.402294 (E_RNA) where: Base-Base interactions energy: -37.651 where: short stacking energy: -27.942 Base-Backbone interact. energy: -0.431 local terms energy: -66.319947 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -1.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -110.907338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.907338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.907338 (E_RNA) where: Base-Base interactions energy: -39.622 where: short stacking energy: -26.686 Base-Backbone interact. energy: 0.387 local terms energy: -71.672333 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -2.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -91.606659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.606659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.606659 (E_RNA) where: Base-Base interactions energy: -34.595 where: short stacking energy: -31.065 Base-Backbone interact. energy: -0.205 local terms energy: -56.807476 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -10.636 flat angles P-C4'-P energy: -5.768 tors. eta vs tors. theta energy: -0.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -327.488468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.488468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.488468 (E_RNA) where: Base-Base interactions energy: -219.178 where: short stacking energy: -104.048 Base-Backbone interact. energy: -0.008 local terms energy: -108.302298 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -14.966 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: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -324.470911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.470911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.470911 (E_RNA) where: Base-Base interactions energy: -223.802 where: short stacking energy: -94.842 Base-Backbone interact. energy: -1.422 local terms energy: -99.247171 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -27.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -318.753421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.753421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.753421 (E_RNA) where: Base-Base interactions energy: -221.296 where: short stacking energy: -104.224 Base-Backbone interact. energy: 0.049 local terms energy: -97.506423 where: bonds (distance) C4'-P energy: -11.199 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -29.111 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: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -298.546792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.546792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.546792 (E_RNA) where: Base-Base interactions energy: -202.080 where: short stacking energy: -86.191 Base-Backbone interact. energy: -0.284 local terms energy: -96.183108 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -257.723335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.723335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.723335 (E_RNA) where: Base-Base interactions energy: -160.330 where: short stacking energy: -76.718 Base-Backbone interact. energy: 0.073 local terms energy: -97.466719 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -11.197 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: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -200.509589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.509589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.509589 (E_RNA) where: Base-Base interactions energy: -122.277 where: short stacking energy: -50.547 Base-Backbone interact. energy: -0.260 local terms energy: -77.972610 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -12.157 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -112.323303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.323303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.323303 (E_RNA) where: Base-Base interactions energy: -46.983 where: short stacking energy: -42.972 Base-Backbone interact. energy: 0.423 local terms energy: -65.763032 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -12.693 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: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -110.545139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.545139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.545139 (E_RNA) where: Base-Base interactions energy: -40.073 where: short stacking energy: -40.073 Base-Backbone interact. energy: -0.128 local terms energy: -70.344664 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -6.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -136.948037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.948037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.948037 (E_RNA) where: Base-Base interactions energy: -84.044 where: short stacking energy: -45.006 Base-Backbone interact. energy: 0.955 local terms energy: -53.858982 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -8.639 flat angles P-C4'-P energy: -3.606 tors. eta vs tors. theta energy: -10.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -100.601008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.601008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.601008 (E_RNA) where: Base-Base interactions energy: -49.808 where: short stacking energy: -31.051 Base-Backbone interact. energy: -1.912 local terms energy: -48.880868 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -10.642 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: 0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -333.194299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.194299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.194299 (E_RNA) where: Base-Base interactions energy: -231.845 where: short stacking energy: -104.630 Base-Backbone interact. energy: -0.105 local terms energy: -101.243845 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -31.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -320.363558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.363558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.363558 (E_RNA) where: Base-Base interactions energy: -215.611 where: short stacking energy: -97.674 Base-Backbone interact. energy: -0.060 local terms energy: -104.692546 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -28.589 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: 23 Temperature: 1.000000 Total energy: -308.989326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.989326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.989326 (E_RNA) where: Base-Base interactions energy: -213.016 where: short stacking energy: -97.825 Base-Backbone interact. energy: -0.004 local terms energy: -95.968734 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -10.622 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: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -312.746328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.746328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.746328 (E_RNA) where: Base-Base interactions energy: -213.647 where: short stacking energy: -96.466 Base-Backbone interact. energy: -1.187 local terms energy: -97.912729 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -30.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -257.414176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.414176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.414176 (E_RNA) where: Base-Base interactions energy: -169.241 where: short stacking energy: -81.584 Base-Backbone interact. energy: 0.579 local terms energy: -88.752182 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -22.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -122.331465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.331465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.331465 (E_RNA) where: Base-Base interactions energy: -48.629 where: short stacking energy: -38.644 Base-Backbone interact. energy: 0.836 local terms energy: -74.539060 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -5.495 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: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -190.911721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.911721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.911721 (E_RNA) where: Base-Base interactions energy: -105.696 where: short stacking energy: -57.871 Base-Backbone interact. energy: -0.698 local terms energy: -84.517628 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -13.656 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: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -141.363877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.363877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.363877 (E_RNA) where: Base-Base interactions energy: -81.686 where: short stacking energy: -44.355 Base-Backbone interact. energy: 4.522 local terms energy: -64.199359 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -11.229 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -10.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -105.016625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.016625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.016625 (E_RNA) where: Base-Base interactions energy: -47.576 where: short stacking energy: -41.197 Base-Backbone interact. energy: -0.197 local terms energy: -57.243004 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -4.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -108.990757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.990757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.990757 (E_RNA) where: Base-Base interactions energy: -49.217 where: short stacking energy: -27.355 Base-Backbone interact. energy: -0.330 local terms energy: -59.444117 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -7.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -310.109824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.109824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.109824 (E_RNA) where: Base-Base interactions energy: -208.076 where: short stacking energy: -89.618 Base-Backbone interact. energy: -0.177 local terms energy: -101.857275 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -27.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -324.823116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.823116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.823116 (E_RNA) where: Base-Base interactions energy: -215.288 where: short stacking energy: -92.471 Base-Backbone interact. energy: -0.480 local terms energy: -109.054912 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -321.628714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.628714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.628714 (E_RNA) where: Base-Base interactions energy: -216.656 where: short stacking energy: -96.828 Base-Backbone interact. energy: -0.074 local terms energy: -104.898914 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -301.780789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.780789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.780789 (E_RNA) where: Base-Base interactions energy: -201.382 where: short stacking energy: -90.851 Base-Backbone interact. energy: -0.222 local terms energy: -100.176637 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -254.344053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.344053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.344053 (E_RNA) where: Base-Base interactions energy: -164.147 where: short stacking energy: -77.754 Base-Backbone interact. energy: -0.080 local terms energy: -90.116722 where: bonds (distance) C4'-P energy: -11.684 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -21.460 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: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -128.072637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.072637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.072637 (E_RNA) where: Base-Base interactions energy: -58.002 where: short stacking energy: -46.153 Base-Backbone interact. energy: -0.241 local terms energy: -69.829811 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -6.074 tors. eta vs tors. theta energy: -6.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -167.360055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.360055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.360055 (E_RNA) where: Base-Base interactions energy: -103.219 where: short stacking energy: -50.911 Base-Backbone interact. energy: -1.044 local terms energy: -63.097193 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -12.565 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -8.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -126.279020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.279020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.279020 (E_RNA) where: Base-Base interactions energy: -65.114 where: short stacking energy: -37.016 Base-Backbone interact. energy: -0.270 local terms energy: -60.895549 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -2.459 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: 24 Temperature: 1.300000 Total energy: -101.262513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.262513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.262513 (E_RNA) where: Base-Base interactions energy: -44.193 where: short stacking energy: -37.560 Base-Backbone interact. energy: -0.647 local terms energy: -56.423074 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -12.845 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -7.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -97.778543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.778543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.778543 (E_RNA) where: Base-Base interactions energy: -43.152 where: short stacking energy: -25.830 Base-Backbone interact. energy: -1.201 local terms energy: -53.425682 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: 3.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -326.025349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.025349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.025349 (E_RNA) where: Base-Base interactions energy: -215.271 where: short stacking energy: -95.789 Base-Backbone interact. energy: -0.852 local terms energy: -109.902160 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -30.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -320.532513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.532513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.532513 (E_RNA) where: Base-Base interactions energy: -223.667 where: short stacking energy: -100.026 Base-Backbone interact. energy: -0.654 local terms energy: -96.211254 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -28.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -313.425924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.425924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.425924 (E_RNA) where: Base-Base interactions energy: -216.172 where: short stacking energy: -94.727 Base-Backbone interact. energy: -0.544 local terms energy: -96.709637 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -294.387451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.387451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.387451 (E_RNA) where: Base-Base interactions energy: -214.503 where: short stacking energy: -88.013 Base-Backbone interact. energy: -0.077 local terms energy: -79.806758 where: bonds (distance) C4'-P energy: -9.275 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -12.172 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -24.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -269.729451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.729451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.729451 (E_RNA) where: Base-Base interactions energy: -175.990 where: short stacking energy: -85.150 Base-Backbone interact. energy: -0.528 local terms energy: -93.211418 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -24.566 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: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -162.021365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.021365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.021365 (E_RNA) where: Base-Base interactions energy: -91.880 where: short stacking energy: -45.542 Base-Backbone interact. energy: 0.761 local terms energy: -70.902562 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -11.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -116.503971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.503971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.503971 (E_RNA) where: Base-Base interactions energy: -49.502 where: short stacking energy: -44.461 Base-Backbone interact. energy: -0.299 local terms energy: -66.703566 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: -3.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -119.393220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.393220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.393220 (E_RNA) where: Base-Base interactions energy: -65.209 where: short stacking energy: -42.106 Base-Backbone interact. energy: -0.496 local terms energy: -53.687982 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -14.795 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -2.557 tors. eta vs tors. theta energy: -3.402 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: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -109.906588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.906588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.906588 (E_RNA) where: Base-Base interactions energy: -45.903 where: short stacking energy: -30.138 Base-Backbone interact. energy: 0.493 local terms energy: -64.496396 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -0.051 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: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -101.161557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.161557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.161557 (E_RNA) where: Base-Base interactions energy: -39.869 where: short stacking energy: -33.174 Base-Backbone interact. energy: -0.226 local terms energy: -61.066836 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: 2.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -335.217973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.217973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.217973 (E_RNA) where: Base-Base interactions energy: -217.617 where: short stacking energy: -99.932 Base-Backbone interact. energy: -1.930 local terms energy: -115.670575 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -320.890748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.890748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.890748 (E_RNA) where: Base-Base interactions energy: -220.332 where: short stacking energy: -94.481 Base-Backbone interact. energy: -0.009 local terms energy: -100.549798 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -26.588 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: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -302.212907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.212907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.212907 (E_RNA) where: Base-Base interactions energy: -199.207 where: short stacking energy: -89.557 Base-Backbone interact. energy: -0.401 local terms energy: -102.605205 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -30.406 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: 26 Temperature: 1.050000 Total energy: -311.285795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.285795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.285795 (E_RNA) where: Base-Base interactions energy: -207.486 where: short stacking energy: -101.923 Base-Backbone interact. energy: -0.306 local terms energy: -103.493528 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -29.938 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: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -258.215165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.215165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.215165 (E_RNA) where: Base-Base interactions energy: -174.345 where: short stacking energy: -78.444 Base-Backbone interact. energy: -0.189 local terms energy: -83.681024 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -6.993 tors. eta vs tors. theta energy: -22.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -155.345745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.345745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.345745 (E_RNA) where: Base-Base interactions energy: -82.246 where: short stacking energy: -40.016 Base-Backbone interact. energy: -0.397 local terms energy: -72.702734 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -4.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -134.029501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.029501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.029501 (E_RNA) where: Base-Base interactions energy: -66.932 where: short stacking energy: -36.970 Base-Backbone interact. energy: -0.896 local terms energy: -66.201325 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -7.194 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: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -107.521823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.521823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.521823 (E_RNA) where: Base-Base interactions energy: -42.820 where: short stacking energy: -38.808 Base-Backbone interact. energy: -0.188 local terms energy: -64.514465 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -5.915 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: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -99.920367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.920367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.920367 (E_RNA) where: Base-Base interactions energy: -33.816 where: short stacking energy: -33.816 Base-Backbone interact. energy: -0.194 local terms energy: -65.910132 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -6.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -96.036589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.036589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.036589 (E_RNA) where: Base-Base interactions energy: -31.556 where: short stacking energy: -31.556 Base-Backbone interact. energy: 0.527 local terms energy: -65.006919 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -6.608 tors. eta vs tors. theta energy: -3.856 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: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -329.020395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.020395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.020395 (E_RNA) where: Base-Base interactions energy: -222.451 where: short stacking energy: -99.061 Base-Backbone interact. energy: -0.297 local terms energy: -106.272488 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -26.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -317.204754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.204754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.204754 (E_RNA) where: Base-Base interactions energy: -212.882 where: short stacking energy: -95.871 Base-Backbone interact. energy: -0.089 local terms energy: -104.233819 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -312.664122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.664122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.664122 (E_RNA) where: Base-Base interactions energy: -209.036 where: short stacking energy: -97.014 Base-Backbone interact. energy: -0.053 local terms energy: -103.575176 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -317.463838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.463838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.463838 (E_RNA) where: Base-Base interactions energy: -204.185 where: short stacking energy: -91.387 Base-Backbone interact. energy: -1.497 local terms energy: -111.782065 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -28.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -250.568321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.568321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.568321 (E_RNA) where: Base-Base interactions energy: -154.822 where: short stacking energy: -84.829 Base-Backbone interact. energy: -0.001 local terms energy: -95.745051 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -113.882225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.882225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.882225 (E_RNA) where: Base-Base interactions energy: -46.704 where: short stacking energy: -27.431 Base-Backbone interact. energy: -0.956 local terms energy: -66.221451 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -4.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -170.953154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.953154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.953154 (E_RNA) where: Base-Base interactions energy: -112.353 where: short stacking energy: -48.799 Base-Backbone interact. energy: -0.217 local terms energy: -58.383843 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -13.019 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -3.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -97.524922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.524922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.524922 (E_RNA) where: Base-Base interactions energy: -35.349 where: short stacking energy: -30.803 Base-Backbone interact. energy: -0.194 local terms energy: -61.982255 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: -2.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -98.703917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.703917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.703917 (E_RNA) where: Base-Base interactions energy: -30.239 where: short stacking energy: -29.586 Base-Backbone interact. energy: -0.703 local terms energy: -67.761952 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -12.753 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -1.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -90.098069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.098069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.098069 (E_RNA) where: Base-Base interactions energy: -43.706 where: short stacking energy: -35.551 Base-Backbone interact. energy: -0.743 local terms energy: -45.649347 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -4.929 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -4.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -325.787563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.787563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.787563 (E_RNA) where: Base-Base interactions energy: -220.920 where: short stacking energy: -94.378 Base-Backbone interact. energy: -0.287 local terms energy: -104.580189 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -29.120 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: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -313.865768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.865768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.865768 (E_RNA) where: Base-Base interactions energy: -213.556 where: short stacking energy: -99.855 Base-Backbone interact. energy: -0.018 local terms energy: -100.291583 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -27.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -310.354237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.354237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.354237 (E_RNA) where: Base-Base interactions energy: -212.226 where: short stacking energy: -96.264 Base-Backbone interact. energy: -0.004 local terms energy: -98.123995 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -30.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -310.831640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.831640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.831640 (E_RNA) where: Base-Base interactions energy: -208.404 where: short stacking energy: -91.550 Base-Backbone interact. energy: -0.073 local terms energy: -102.353966 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -27.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -262.321126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.321126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.321126 (E_RNA) where: Base-Base interactions energy: -166.361 where: short stacking energy: -84.872 Base-Backbone interact. energy: -0.025 local terms energy: -95.934976 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -22.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -121.408377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.408377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.408377 (E_RNA) where: Base-Base interactions energy: -46.019 where: short stacking energy: -43.289 Base-Backbone interact. energy: -0.021 local terms energy: -75.369038 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -8.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -202.045481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.045481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.045481 (E_RNA) where: Base-Base interactions energy: -119.473 where: short stacking energy: -66.088 Base-Backbone interact. energy: -0.109 local terms energy: -82.463125 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -14.285 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: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -97.334805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.334805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.334805 (E_RNA) where: Base-Base interactions energy: -29.200 where: short stacking energy: -25.773 Base-Backbone interact. energy: -0.111 local terms energy: -68.023207 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -5.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -107.622641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.622641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.622641 (E_RNA) where: Base-Base interactions energy: -49.230 where: short stacking energy: -42.539 Base-Backbone interact. energy: -0.084 local terms energy: -58.308429 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -1.956 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: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -95.491442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.491442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.491442 (E_RNA) where: Base-Base interactions energy: -43.787 where: short stacking energy: -37.511 Base-Backbone interact. energy: -0.691 local terms energy: -51.013010 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -8.907 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -3.226 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: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -330.118925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.118925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.118925 (E_RNA) where: Base-Base interactions energy: -218.141 where: short stacking energy: -100.893 Base-Backbone interact. energy: -0.187 local terms energy: -111.790759 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -30.004 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: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -306.819497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.819497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.819497 (E_RNA) where: Base-Base interactions energy: -206.875 where: short stacking energy: -94.609 Base-Backbone interact. energy: -0.001 local terms energy: -99.943359 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -25.473 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: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -308.133365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.133365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.133365 (E_RNA) where: Base-Base interactions energy: -204.593 where: short stacking energy: -92.896 Base-Backbone interact. energy: -0.920 local terms energy: -102.621054 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -305.422308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.422308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.422308 (E_RNA) where: Base-Base interactions energy: -203.240 where: short stacking energy: -92.915 Base-Backbone interact. energy: 0.093 local terms energy: -102.275832 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -27.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -257.569730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.569730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.569730 (E_RNA) where: Base-Base interactions energy: -164.968 where: short stacking energy: -87.380 Base-Backbone interact. energy: -0.831 local terms energy: -91.770233 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -25.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -217.461686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.461686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.461686 (E_RNA) where: Base-Base interactions energy: -134.904 where: short stacking energy: -67.741 Base-Backbone interact. energy: -0.091 local terms energy: -82.467387 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: -18.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -117.107416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.107416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.107416 (E_RNA) where: Base-Base interactions energy: -43.224 where: short stacking energy: -29.138 Base-Backbone interact. energy: -0.089 local terms energy: -73.794522 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -8.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -136.885690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.885690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.885690 (E_RNA) where: Base-Base interactions energy: -61.012 where: short stacking energy: -57.064 Base-Backbone interact. energy: -0.006 local terms energy: -75.868119 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -10.097 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: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -95.639271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.639271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.639271 (E_RNA) where: Base-Base interactions energy: -39.746 where: short stacking energy: -37.321 Base-Backbone interact. energy: 0.632 local terms energy: -56.525409 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -5.345 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -4.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -96.780868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.780868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.780868 (E_RNA) where: Base-Base interactions energy: -25.101 where: short stacking energy: -25.101 Base-Backbone interact. energy: -0.230 local terms energy: -71.450637 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -8.557 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: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -321.083593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.083593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.083593 (E_RNA) where: Base-Base interactions energy: -218.187 where: short stacking energy: -102.783 Base-Backbone interact. energy: -0.002 local terms energy: -102.894547 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -30.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -318.602012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.602012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.602012 (E_RNA) where: Base-Base interactions energy: -212.081 where: short stacking energy: -90.471 Base-Backbone interact. energy: -0.103 local terms energy: -106.418151 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -29.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -312.321156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.321156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.321156 (E_RNA) where: Base-Base interactions energy: -212.461 where: short stacking energy: -93.122 Base-Backbone interact. energy: -0.508 local terms energy: -99.351891 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -315.178063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.178063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.178063 (E_RNA) where: Base-Base interactions energy: -202.730 where: short stacking energy: -94.797 Base-Backbone interact. energy: -1.970 local terms energy: -110.478954 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -32.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -263.314022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.314022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.314022 (E_RNA) where: Base-Base interactions energy: -173.964 where: short stacking energy: -80.216 Base-Backbone interact. energy: -0.373 local terms energy: -88.976779 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -23.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -247.801897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.801897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.801897 (E_RNA) where: Base-Base interactions energy: -166.896 where: short stacking energy: -74.647 Base-Backbone interact. energy: 3.611 local terms energy: -84.516312 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -16.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -109.246246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.246246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.246246 (E_RNA) where: Base-Base interactions energy: -41.882 where: short stacking energy: -41.619 Base-Backbone interact. energy: -0.086 local terms energy: -67.279000 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -4.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -135.370393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.370393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.370393 (E_RNA) where: Base-Base interactions energy: -62.588 where: short stacking energy: -42.747 Base-Backbone interact. energy: 0.406 local terms energy: -73.188135 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -11.458 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -10.991 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: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -118.333081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.333081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.333081 (E_RNA) where: Base-Base interactions energy: -68.567 where: short stacking energy: -37.812 Base-Backbone interact. energy: -0.546 local terms energy: -49.219734 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -8.107 flat angles C4'-P-C4' energy: -11.002 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -3.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -94.463411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.463411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.463411 (E_RNA) where: Base-Base interactions energy: -35.823 where: short stacking energy: -34.488 Base-Backbone interact. energy: -0.848 local terms energy: -57.792328 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -3.999 tors. eta vs tors. theta energy: 3.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -326.257956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.257956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.257956 (E_RNA) where: Base-Base interactions energy: -223.270 where: short stacking energy: -99.615 Base-Backbone interact. energy: -0.704 local terms energy: -102.284427 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -30.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -324.552328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.552328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.552328 (E_RNA) where: Base-Base interactions energy: -210.838 where: short stacking energy: -98.746 Base-Backbone interact. energy: -0.961 local terms energy: -112.753292 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -33.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -311.050615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.050615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.050615 (E_RNA) where: Base-Base interactions energy: -214.671 where: short stacking energy: -95.685 Base-Backbone interact. energy: -0.083 local terms energy: -96.296501 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -27.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -266.810124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.810124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.810124 (E_RNA) where: Base-Base interactions energy: -174.466 where: short stacking energy: -87.986 Base-Backbone interact. energy: -0.234 local terms energy: -92.110460 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -22.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -313.124775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.124775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.124775 (E_RNA) where: Base-Base interactions energy: -210.549 where: short stacking energy: -96.802 Base-Backbone interact. energy: -0.238 local terms energy: -102.337698 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -15.100 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: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -275.397910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.397910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.397910 (E_RNA) where: Base-Base interactions energy: -189.377 where: short stacking energy: -76.508 Base-Backbone interact. energy: -0.168 local terms energy: -85.853134 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -22.902 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: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -112.647714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.647714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.647714 (E_RNA) where: Base-Base interactions energy: -47.216 where: short stacking energy: -39.645 Base-Backbone interact. energy: -0.084 local terms energy: -65.348269 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -13.583 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -6.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -129.736076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.736076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.736076 (E_RNA) where: Base-Base interactions energy: -64.804 where: short stacking energy: -29.425 Base-Backbone interact. energy: -1.490 local terms energy: -63.441684 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -7.412 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: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -101.784574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.784574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.784574 (E_RNA) where: Base-Base interactions energy: -40.292 where: short stacking energy: -40.292 Base-Backbone interact. energy: -1.296 local terms energy: -60.196536 where: bonds (distance) C4'-P energy: -10.047 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: -9.198 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: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -98.017464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.017464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.017464 (E_RNA) where: Base-Base interactions energy: -46.243 where: short stacking energy: -22.095 Base-Backbone interact. energy: 0.857 local terms energy: -52.631048 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: 4.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -325.896849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.896849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.896849 (E_RNA) where: Base-Base interactions energy: -222.970 where: short stacking energy: -94.404 Base-Backbone interact. energy: 0.808 local terms energy: -103.734421 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -29.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -325.606260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.606260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.606260 (E_RNA) where: Base-Base interactions energy: -216.090 where: short stacking energy: -99.896 Base-Backbone interact. energy: -0.728 local terms energy: -108.787705 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -18.402 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: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -282.817567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.817567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.817567 (E_RNA) where: Base-Base interactions energy: -180.485 where: short stacking energy: -88.925 Base-Backbone interact. energy: -0.001 local terms energy: -102.331624 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -27.789 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: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -303.597714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.597714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.597714 (E_RNA) where: Base-Base interactions energy: -201.946 where: short stacking energy: -89.224 Base-Backbone interact. energy: -0.029 local terms energy: -101.622970 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -30.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -286.611549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.611549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.611549 (E_RNA) where: Base-Base interactions energy: -191.194 where: short stacking energy: -76.467 Base-Backbone interact. energy: -0.380 local terms energy: -95.037538 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -24.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -296.021245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.021245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.021245 (E_RNA) where: Base-Base interactions energy: -210.960 where: short stacking energy: -93.258 Base-Backbone interact. energy: 1.417 local terms energy: -86.478365 where: bonds (distance) C4'-P energy: -11.398 bonds (distance) P-C4' energy: -13.590 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -27.126 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: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -119.055290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.055290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.055290 (E_RNA) where: Base-Base interactions energy: -60.678 where: short stacking energy: -31.848 Base-Backbone interact. energy: -0.229 local terms energy: -58.148432 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -5.526 tors. eta vs tors. theta energy: 0.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -111.876065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.876065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.876065 (E_RNA) where: Base-Base interactions energy: -38.658 where: short stacking energy: -38.316 Base-Backbone interact. energy: 0.969 local terms energy: -74.187385 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -10.717 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -13.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -139.910138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.910138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.910138 (E_RNA) where: Base-Base interactions energy: -80.493 where: short stacking energy: -36.835 Base-Backbone interact. energy: 1.830 local terms energy: -61.246515 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -12.763 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -2.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -104.817215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.817215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.817215 (E_RNA) where: Base-Base interactions energy: -49.089 where: short stacking energy: -35.459 Base-Backbone interact. energy: -0.581 local terms energy: -55.146998 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: 1.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -326.709815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.709815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.709815 (E_RNA) where: Base-Base interactions energy: -223.719 where: short stacking energy: -102.799 Base-Backbone interact. energy: -0.009 local terms energy: -102.981649 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -30.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -313.755286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.755286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.755286 (E_RNA) where: Base-Base interactions energy: -215.692 where: short stacking energy: -94.133 Base-Backbone interact. energy: -0.053 local terms energy: -98.009838 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -25.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -272.040377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.040377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.040377 (E_RNA) where: Base-Base interactions energy: -173.406 where: short stacking energy: -79.966 Base-Backbone interact. energy: -0.165 local terms energy: -98.469036 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -23.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -307.316555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.316555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.316555 (E_RNA) where: Base-Base interactions energy: -212.381 where: short stacking energy: -102.409 Base-Backbone interact. energy: -0.059 local terms energy: -94.876812 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -31.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -264.693420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.693420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.693420 (E_RNA) where: Base-Base interactions energy: -175.227 where: short stacking energy: -70.726 Base-Backbone interact. energy: -0.916 local terms energy: -88.550497 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -17.213 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: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -310.439942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.439942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.439942 (E_RNA) where: Base-Base interactions energy: -207.588 where: short stacking energy: -94.116 Base-Backbone interact. energy: -0.237 local terms energy: -102.614994 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -123.226152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.226152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.226152 (E_RNA) where: Base-Base interactions energy: -45.581 where: short stacking energy: -37.666 Base-Backbone interact. energy: 3.301 local terms energy: -80.946187 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -13.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -112.757086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.757086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.757086 (E_RNA) where: Base-Base interactions energy: -41.536 where: short stacking energy: -39.501 Base-Backbone interact. energy: -0.107 local terms energy: -71.114229 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -5.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -117.214200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.214200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.214200 (E_RNA) where: Base-Base interactions energy: -43.818 where: short stacking energy: -39.601 Base-Backbone interact. energy: 1.243 local terms energy: -74.639817 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -1.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -97.092275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.092275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.092275 (E_RNA) where: Base-Base interactions energy: -43.079 where: short stacking energy: -30.846 Base-Backbone interact. energy: 2.145 local terms energy: -56.159041 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: 2.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -330.577197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.577197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.577197 (E_RNA) where: Base-Base interactions energy: -223.348 where: short stacking energy: -104.547 Base-Backbone interact. energy: -0.004 local terms energy: -107.225519 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -31.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -316.002344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.002344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.002344 (E_RNA) where: Base-Base interactions energy: -212.748 where: short stacking energy: -94.233 Base-Backbone interact. energy: -0.702 local terms energy: -102.552627 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -30.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -324.971439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.971439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.971439 (E_RNA) where: Base-Base interactions energy: -221.506 where: short stacking energy: -100.976 Base-Backbone interact. energy: -0.454 local terms energy: -103.011202 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -30.560 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: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -271.092371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.092371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.092371 (E_RNA) where: Base-Base interactions energy: -174.850 where: short stacking energy: -82.026 Base-Backbone interact. energy: -0.008 local terms energy: -96.234676 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -20.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -305.930335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.930335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.930335 (E_RNA) where: Base-Base interactions energy: -208.871 where: short stacking energy: -89.673 Base-Backbone interact. energy: -0.834 local terms energy: -96.225382 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -269.629188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.629188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.629188 (E_RNA) where: Base-Base interactions energy: -176.219 where: short stacking energy: -74.967 Base-Backbone interact. energy: -0.104 local terms energy: -93.305924 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -20.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -110.290082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.290082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.290082 (E_RNA) where: Base-Base interactions energy: -36.939 where: short stacking energy: -32.159 Base-Backbone interact. energy: 0.039 local terms energy: -73.390329 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -7.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -102.952892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.952892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.952892 (E_RNA) where: Base-Base interactions energy: -35.518 where: short stacking energy: -35.518 Base-Backbone interact. energy: -0.214 local terms energy: -67.221067 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -6.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -102.174444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.174444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.174444 (E_RNA) where: Base-Base interactions energy: -34.014 where: short stacking energy: -34.014 Base-Backbone interact. energy: -0.146 local terms energy: -68.014411 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -6.519 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: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -95.122879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.122879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.122879 (E_RNA) where: Base-Base interactions energy: -40.501 where: short stacking energy: -31.588 Base-Backbone interact. energy: -1.212 local terms energy: -53.409526 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -10.588 flat angles P-C4'-P energy: -4.911 tors. eta vs tors. theta energy: -1.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -326.488813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.488813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.488813 (E_RNA) where: Base-Base interactions energy: -217.870 where: short stacking energy: -100.237 Base-Backbone interact. energy: 0.265 local terms energy: -108.883907 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -28.826 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: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -329.922739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.922739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.922739 (E_RNA) where: Base-Base interactions energy: -219.628 where: short stacking energy: -98.028 Base-Backbone interact. energy: -1.205 local terms energy: -109.089740 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -28.706 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: 35 Temperature: 1.000000 Total energy: -317.602116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.602116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.602116 (E_RNA) where: Base-Base interactions energy: -212.155 where: short stacking energy: -101.755 Base-Backbone interact. energy: -0.894 local terms energy: -104.552724 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -31.671 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: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -303.425986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.425986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.425986 (E_RNA) where: Base-Base interactions energy: -203.301 where: short stacking energy: -91.229 Base-Backbone interact. energy: 0.296 local terms energy: -100.420920 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -269.848156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.848156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.848156 (E_RNA) where: Base-Base interactions energy: -178.215 where: short stacking energy: -80.369 Base-Backbone interact. energy: -0.624 local terms energy: -91.008861 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -21.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -276.094888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.094888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.094888 (E_RNA) where: Base-Base interactions energy: -180.585 where: short stacking energy: -87.299 Base-Backbone interact. energy: 0.179 local terms energy: -95.688466 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -23.769 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: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -122.980602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.980602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.980602 (E_RNA) where: Base-Base interactions energy: -56.787 where: short stacking energy: -48.365 Base-Backbone interact. energy: -0.335 local terms energy: -65.858782 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -8.081 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: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -102.626480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.626480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.626480 (E_RNA) where: Base-Base interactions energy: -52.231 where: short stacking energy: -23.397 Base-Backbone interact. energy: -1.167 local terms energy: -49.227614 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -11.373 flat angles P-C4'-P energy: -4.039 tors. eta vs tors. theta energy: 3.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -97.089332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.089332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.089332 (E_RNA) where: Base-Base interactions energy: -37.484 where: short stacking energy: -37.363 Base-Backbone interact. energy: -0.212 local terms energy: -59.393247 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -0.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -136.310926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.310926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.310926 (E_RNA) where: Base-Base interactions energy: -62.099 where: short stacking energy: -41.432 Base-Backbone interact. energy: 0.621 local terms energy: -74.831997 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -3.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -310.378628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.378628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.378628 (E_RNA) where: Base-Base interactions energy: -209.457 where: short stacking energy: -100.839 Base-Backbone interact. energy: -0.248 local terms energy: -100.672891 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -318.500211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.500211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.500211 (E_RNA) where: Base-Base interactions energy: -222.313 where: short stacking energy: -91.221 Base-Backbone interact. energy: -0.839 local terms energy: -95.348464 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -27.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -320.240112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.240112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.240112 (E_RNA) where: Base-Base interactions energy: -215.370 where: short stacking energy: -95.839 Base-Backbone interact. energy: -0.986 local terms energy: -103.883905 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -298.418980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.418980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.418980 (E_RNA) where: Base-Base interactions energy: -196.370 where: short stacking energy: -82.766 Base-Backbone interact. energy: -0.138 local terms energy: -101.911282 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -26.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -260.628534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.628534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.628534 (E_RNA) where: Base-Base interactions energy: -166.423 where: short stacking energy: -76.936 Base-Backbone interact. energy: -0.005 local terms energy: -94.200573 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -23.882 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: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -204.707860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.707860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.707860 (E_RNA) where: Base-Base interactions energy: -123.923 where: short stacking energy: -55.295 Base-Backbone interact. energy: -0.203 local terms energy: -80.582149 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -13.429 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: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -103.137097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.137097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.137097 (E_RNA) where: Base-Base interactions energy: -43.660 where: short stacking energy: -33.118 Base-Backbone interact. energy: -0.167 local terms energy: -59.310629 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -0.058 tors. eta vs tors. theta energy: -0.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -107.864828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.864828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.864828 (E_RNA) where: Base-Base interactions energy: -40.879 where: short stacking energy: -40.879 Base-Backbone interact. energy: -0.880 local terms energy: -66.105862 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -4.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -135.865767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.865767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.865767 (E_RNA) where: Base-Base interactions energy: -85.598 where: short stacking energy: -28.772 Base-Backbone interact. energy: 1.924 local terms energy: -52.192443 where: bonds (distance) C4'-P energy: -10.274 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -5.045 tors. eta vs tors. theta energy: -5.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -103.544295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.544295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.544295 (E_RNA) where: Base-Base interactions energy: -39.696 where: short stacking energy: -38.149 Base-Backbone interact. energy: -0.202 local terms energy: -63.646682 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -0.830 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: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -324.569806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.569806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.569806 (E_RNA) where: Base-Base interactions energy: -218.821 where: short stacking energy: -106.165 Base-Backbone interact. energy: 3.074 local terms energy: -108.822457 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -28.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -327.696807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.696807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.696807 (E_RNA) where: Base-Base interactions energy: -212.971 where: short stacking energy: -94.028 Base-Backbone interact. energy: -0.003 local terms energy: -114.722861 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -17.352 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: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -315.933709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.933709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.933709 (E_RNA) where: Base-Base interactions energy: -209.736 where: short stacking energy: -91.267 Base-Backbone interact. energy: -0.084 local terms energy: -106.113484 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -258.244994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.244994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.244994 (E_RNA) where: Base-Base interactions energy: -164.813 where: short stacking energy: -81.759 Base-Backbone interact. energy: -0.932 local terms energy: -92.499909 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -13.407 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -27.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -285.513877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.513877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.513877 (E_RNA) where: Base-Base interactions energy: -185.621 where: short stacking energy: -93.297 Base-Backbone interact. energy: -0.255 local terms energy: -99.638397 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -27.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -266.863089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.863089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.863089 (E_RNA) where: Base-Base interactions energy: -175.047 where: short stacking energy: -86.442 Base-Backbone interact. energy: -1.075 local terms energy: -90.740652 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -23.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -121.185630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.185630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.185630 (E_RNA) where: Base-Base interactions energy: -46.203 where: short stacking energy: -43.560 Base-Backbone interact. energy: -0.115 local terms energy: -74.867302 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -8.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -122.057114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.057114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.057114 (E_RNA) where: Base-Base interactions energy: -53.596 where: short stacking energy: -35.703 Base-Backbone interact. energy: -0.099 local terms energy: -68.362125 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -8.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -102.582071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.582071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.582071 (E_RNA) where: Base-Base interactions energy: -40.358 where: short stacking energy: -36.646 Base-Backbone interact. energy: -0.128 local terms energy: -62.096562 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -12.152 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -1.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -91.106488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.106488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.106488 (E_RNA) where: Base-Base interactions energy: -37.054 where: short stacking energy: -28.027 Base-Backbone interact. energy: -0.178 local terms energy: -53.874427 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -5.108 tors. eta vs tors. theta energy: 0.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -323.922739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.922739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.922739 (E_RNA) where: Base-Base interactions energy: -215.005 where: short stacking energy: -101.070 Base-Backbone interact. energy: -0.007 local terms energy: -108.911056 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -15.566 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: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -312.436436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.436436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.436436 (E_RNA) where: Base-Base interactions energy: -214.932 where: short stacking energy: -99.498 Base-Backbone interact. energy: -0.002 local terms energy: -97.502091 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -27.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -312.240957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.240957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.240957 (E_RNA) where: Base-Base interactions energy: -210.683 where: short stacking energy: -88.858 Base-Backbone interact. energy: -0.548 local terms energy: -101.010271 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -29.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -267.131904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.131904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.131904 (E_RNA) where: Base-Base interactions energy: -166.619 where: short stacking energy: -77.781 Base-Backbone interact. energy: 0.105 local terms energy: -100.618453 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -24.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -302.552738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.552738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.552738 (E_RNA) where: Base-Base interactions energy: -200.492 where: short stacking energy: -83.653 Base-Backbone interact. energy: -2.838 local terms energy: -99.223245 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -28.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -245.292699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.292699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.292699 (E_RNA) where: Base-Base interactions energy: -161.846 where: short stacking energy: -72.939 Base-Backbone interact. energy: -0.812 local terms energy: -82.634293 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -20.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -157.963481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.963481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.963481 (E_RNA) where: Base-Base interactions energy: -84.706 where: short stacking energy: -55.085 Base-Backbone interact. energy: 1.438 local terms energy: -74.695508 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -12.479 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: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -128.192517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.192517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.192517 (E_RNA) where: Base-Base interactions energy: -52.431 where: short stacking energy: -42.089 Base-Backbone interact. energy: -0.057 local terms energy: -75.704250 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -16.442 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: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -106.586951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.586951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.586951 (E_RNA) where: Base-Base interactions energy: -40.941 where: short stacking energy: -40.941 Base-Backbone interact. energy: -0.402 local terms energy: -65.244421 where: bonds (distance) C4'-P energy: -10.825 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -11.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -97.562320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.562320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.562320 (E_RNA) where: Base-Base interactions energy: -37.304 where: short stacking energy: -33.251 Base-Backbone interact. energy: -0.257 local terms energy: -60.000858 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -13.559 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: 1.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -326.135118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.135118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.135118 (E_RNA) where: Base-Base interactions energy: -220.389 where: short stacking energy: -100.905 Base-Backbone interact. energy: -0.165 local terms energy: -105.581030 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -29.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -323.817234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.817234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.817234 (E_RNA) where: Base-Base interactions energy: -222.708 where: short stacking energy: -97.829 Base-Backbone interact. energy: -0.021 local terms energy: -101.089172 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -27.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -313.689304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.689304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.689304 (E_RNA) where: Base-Base interactions energy: -211.306 where: short stacking energy: -100.316 Base-Backbone interact. energy: -0.113 local terms energy: -102.270589 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -28.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -309.591513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.591513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.591513 (E_RNA) where: Base-Base interactions energy: -204.529 where: short stacking energy: -95.740 Base-Backbone interact. energy: -0.305 local terms energy: -104.758104 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -30.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -245.041520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.041520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.041520 (E_RNA) where: Base-Base interactions energy: -157.353 where: short stacking energy: -75.626 Base-Backbone interact. energy: -0.865 local terms energy: -86.823887 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -20.404 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: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -239.749267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.749267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.749267 (E_RNA) where: Base-Base interactions energy: -166.554 where: short stacking energy: -74.727 Base-Backbone interact. energy: -0.406 local terms energy: -72.789237 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -11.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -125.596606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.596606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.596606 (E_RNA) where: Base-Base interactions energy: -59.365 where: short stacking energy: -35.252 Base-Backbone interact. energy: -0.457 local terms energy: -65.775022 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -10.289 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: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -128.153152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.153152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.153152 (E_RNA) where: Base-Base interactions energy: -75.399 where: short stacking energy: -28.656 Base-Backbone interact. energy: -0.034 local terms energy: -52.720881 where: bonds (distance) C4'-P energy: -9.959 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -9.744 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: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -101.400472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.400472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.400472 (E_RNA) where: Base-Base interactions energy: -37.982 where: short stacking energy: -33.699 Base-Backbone interact. energy: -0.231 local terms energy: -63.187891 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: 0.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -96.951833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.951833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.951833 (E_RNA) where: Base-Base interactions energy: -36.591 where: short stacking energy: -25.665 Base-Backbone interact. energy: -0.747 local terms energy: -59.613974 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: 3.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -320.830933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.830933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.830933 (E_RNA) where: Base-Base interactions energy: -224.372 where: short stacking energy: -99.790 Base-Backbone interact. energy: 0.506 local terms energy: -96.965038 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -27.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -324.344839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.344839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.344839 (E_RNA) where: Base-Base interactions energy: -217.272 where: short stacking energy: -98.111 Base-Backbone interact. energy: -0.042 local terms energy: -107.030284 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -16.092 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: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -310.411023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.411023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.411023 (E_RNA) where: Base-Base interactions energy: -214.488 where: short stacking energy: -98.175 Base-Backbone interact. energy: -0.173 local terms energy: -95.749646 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -29.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -316.457183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.457183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.457183 (E_RNA) where: Base-Base interactions energy: -213.406 where: short stacking energy: -101.708 Base-Backbone interact. energy: -0.742 local terms energy: -102.309444 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -30.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -264.421800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.421800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.421800 (E_RNA) where: Base-Base interactions energy: -184.066 where: short stacking energy: -83.759 Base-Backbone interact. energy: -0.660 local terms energy: -79.696608 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -8.651 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: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -237.029179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.029179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.029179 (E_RNA) where: Base-Base interactions energy: -149.542 where: short stacking energy: -67.451 Base-Backbone interact. energy: -0.020 local terms energy: -87.467112 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -119.781843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.781843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.781843 (E_RNA) where: Base-Base interactions energy: -48.422 where: short stacking energy: -29.861 Base-Backbone interact. energy: -1.135 local terms energy: -70.224466 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -1.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -100.892385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.892385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.892385 (E_RNA) where: Base-Base interactions energy: -41.319 where: short stacking energy: -26.102 Base-Backbone interact. energy: 0.058 local terms energy: -59.631224 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -4.745 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: 40 Temperature: 1.300000 Total energy: -108.319692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.319692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.319692 (E_RNA) where: Base-Base interactions energy: -38.760 where: short stacking energy: -38.760 Base-Backbone interact. energy: 0.437 local terms energy: -69.996363 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -6.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -107.186408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.186408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.186408 (E_RNA) where: Base-Base interactions energy: -31.872 where: short stacking energy: -30.143 Base-Backbone interact. energy: -0.227 local terms energy: -75.087341 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -6.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -323.706090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.706090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.706090 (E_RNA) where: Base-Base interactions energy: -216.426 where: short stacking energy: -99.930 Base-Backbone interact. energy: -0.001 local terms energy: -107.279451 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -29.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -311.215508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.215508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.215508 (E_RNA) where: Base-Base interactions energy: -202.634 where: short stacking energy: -95.679 Base-Backbone interact. energy: -2.001 local terms energy: -106.580823 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -28.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -300.361768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.361768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.361768 (E_RNA) where: Base-Base interactions energy: -203.061 where: short stacking energy: -81.180 Base-Backbone interact. energy: -0.876 local terms energy: -96.425138 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -11.676 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: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -310.208755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.208755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.208755 (E_RNA) where: Base-Base interactions energy: -215.699 where: short stacking energy: -96.928 Base-Backbone interact. energy: -1.502 local terms energy: -93.008344 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -28.381 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: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -263.072782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.072782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.072782 (E_RNA) where: Base-Base interactions energy: -182.039 where: short stacking energy: -75.042 Base-Backbone interact. energy: -0.484 local terms energy: -80.550517 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -16.171 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: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -237.956138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.956138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.956138 (E_RNA) where: Base-Base interactions energy: -160.021 where: short stacking energy: -72.803 Base-Backbone interact. energy: -0.036 local terms energy: -77.899197 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -12.421 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -22.509 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: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -119.017880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.017880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.017880 (E_RNA) where: Base-Base interactions energy: -47.493 where: short stacking energy: -41.930 Base-Backbone interact. energy: -0.174 local terms energy: -71.350649 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -13.872 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -7.831 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: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -110.180207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.180207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.180207 (E_RNA) where: Base-Base interactions energy: -40.699 where: short stacking energy: -36.774 Base-Backbone interact. energy: -0.323 local terms energy: -69.158017 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -6.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -106.592801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.592801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.592801 (E_RNA) where: Base-Base interactions energy: -37.704 where: short stacking energy: -32.834 Base-Backbone interact. energy: -0.053 local terms energy: -68.835219 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -1.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -107.534302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.534302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.534302 (E_RNA) where: Base-Base interactions energy: -34.246 where: short stacking energy: -23.432 Base-Backbone interact. energy: -0.280 local terms energy: -73.008027 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -4.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -326.019582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.019582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.019582 (E_RNA) where: Base-Base interactions energy: -223.890 where: short stacking energy: -101.335 Base-Backbone interact. energy: -0.020 local terms energy: -102.109573 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -28.631 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: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -316.858007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.858007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.858007 (E_RNA) where: Base-Base interactions energy: -212.197 where: short stacking energy: -99.023 Base-Backbone interact. energy: -1.717 local terms energy: -102.943892 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -19.337 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: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -316.379083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.379083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.379083 (E_RNA) where: Base-Base interactions energy: -207.802 where: short stacking energy: -94.247 Base-Backbone interact. energy: -0.177 local terms energy: -108.399511 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -29.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -281.281071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.281071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.281071 (E_RNA) where: Base-Base interactions energy: -194.200 where: short stacking energy: -79.633 Base-Backbone interact. energy: -0.002 local terms energy: -87.079766 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -26.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -261.127959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.127959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.127959 (E_RNA) where: Base-Base interactions energy: -171.530 where: short stacking energy: -84.968 Base-Backbone interact. energy: -1.052 local terms energy: -88.546119 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -259.224542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.224542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.224542 (E_RNA) where: Base-Base interactions energy: -175.473 where: short stacking energy: -84.678 Base-Backbone interact. energy: -0.053 local terms energy: -83.698665 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -22.111 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: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -121.525800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.525800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.525800 (E_RNA) where: Base-Base interactions energy: -48.821 where: short stacking energy: -45.102 Base-Backbone interact. energy: -0.152 local terms energy: -72.552426 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -12.377 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: 42 Temperature: 1.250000 Total energy: -111.084596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.084596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.084596 (E_RNA) where: Base-Base interactions energy: -42.010 where: short stacking energy: -40.126 Base-Backbone interact. energy: -0.104 local terms energy: -68.970770 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -7.149 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: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -105.019677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.019677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.019677 (E_RNA) where: Base-Base interactions energy: -38.988 where: short stacking energy: -38.988 Base-Backbone interact. energy: 3.884 local terms energy: -69.915731 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -93.744886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.744886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.744886 (E_RNA) where: Base-Base interactions energy: -33.641 where: short stacking energy: -28.329 Base-Backbone interact. energy: -0.200 local terms energy: -59.902917 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: 2.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -328.831859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.831859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.831859 (E_RNA) where: Base-Base interactions energy: -225.285 where: short stacking energy: -98.517 Base-Backbone interact. energy: -0.300 local terms energy: -103.247626 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -30.350 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: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -330.091100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.091100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.091100 (E_RNA) where: Base-Base interactions energy: -220.220 where: short stacking energy: -100.805 Base-Backbone interact. energy: -0.386 local terms energy: -109.484583 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -18.087 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: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -321.802608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.802608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.802608 (E_RNA) where: Base-Base interactions energy: -223.618 where: short stacking energy: -104.840 Base-Backbone interact. energy: -0.224 local terms energy: -97.960726 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -28.422 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: 43 Temperature: 1.050000 Total energy: -258.994665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.994665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.994665 (E_RNA) where: Base-Base interactions energy: -168.218 where: short stacking energy: -85.320 Base-Backbone interact. energy: -0.009 local terms energy: -90.768224 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -24.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -280.582943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.582943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.582943 (E_RNA) where: Base-Base interactions energy: -181.380 where: short stacking energy: -82.969 Base-Backbone interact. energy: -0.517 local terms energy: -98.685786 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -26.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -245.890464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.890464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.890464 (E_RNA) where: Base-Base interactions energy: -160.654 where: short stacking energy: -67.432 Base-Backbone interact. energy: -0.072 local terms energy: -85.164234 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -15.586 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: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -120.952993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.952993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.952993 (E_RNA) where: Base-Base interactions energy: -47.897 where: short stacking energy: -38.764 Base-Backbone interact. energy: -0.397 local terms energy: -72.658793 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -7.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -101.208263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.208263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.208263 (E_RNA) where: Base-Base interactions energy: -35.058 where: short stacking energy: -35.058 Base-Backbone interact. energy: -0.470 local terms energy: -65.679747 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -5.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -94.654910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.654910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.654910 (E_RNA) where: Base-Base interactions energy: -34.453 where: short stacking energy: -26.859 Base-Backbone interact. energy: -0.396 local terms energy: -59.806154 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -11.439 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -5.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -97.836696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.836696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.836696 (E_RNA) where: Base-Base interactions energy: -39.474 where: short stacking energy: -31.742 Base-Backbone interact. energy: -0.234 local terms energy: -58.129090 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -10.623 flat angles P-C4'-P energy: -11.291 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: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -329.791145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.791145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.791145 (E_RNA) where: Base-Base interactions energy: -222.483 where: short stacking energy: -96.514 Base-Backbone interact. energy: -0.000 local terms energy: -107.307763 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -30.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -334.668970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.668970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.668970 (E_RNA) where: Base-Base interactions energy: -225.731 where: short stacking energy: -97.213 Base-Backbone interact. energy: -0.389 local terms energy: -108.549832 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -17.191 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: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -314.738183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.738183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.738183 (E_RNA) where: Base-Base interactions energy: -208.194 where: short stacking energy: -92.217 Base-Backbone interact. energy: -0.628 local terms energy: -105.915830 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -15.627 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: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -264.489885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.489885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.489885 (E_RNA) where: Base-Base interactions energy: -176.630 where: short stacking energy: -76.423 Base-Backbone interact. energy: -0.897 local terms energy: -86.962740 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -278.595421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.595421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.595421 (E_RNA) where: Base-Base interactions energy: -187.555 where: short stacking energy: -88.464 Base-Backbone interact. energy: -1.610 local terms energy: -89.430121 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -12.882 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -24.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -234.142295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.142295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.142295 (E_RNA) where: Base-Base interactions energy: -156.387 where: short stacking energy: -61.176 Base-Backbone interact. energy: -1.317 local terms energy: -76.438181 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -13.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -153.232247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.232247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.232247 (E_RNA) where: Base-Base interactions energy: -84.430 where: short stacking energy: -51.015 Base-Backbone interact. energy: -0.335 local terms energy: -68.467411 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -10.087 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -8.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -102.529474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.529474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.529474 (E_RNA) where: Base-Base interactions energy: -36.203 where: short stacking energy: -29.939 Base-Backbone interact. energy: -0.494 local terms energy: -65.832476 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -3.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -96.625408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.625408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.625408 (E_RNA) where: Base-Base interactions energy: -35.941 where: short stacking energy: -31.329 Base-Backbone interact. energy: -1.707 local terms energy: -58.978175 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -0.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -95.857408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.857408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.857408 (E_RNA) where: Base-Base interactions energy: -36.406 where: short stacking energy: -36.406 Base-Backbone interact. energy: -0.178 local terms energy: -59.272873 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -6.249 tors. eta vs tors. theta energy: -4.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -333.291030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.291030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.291030 (E_RNA) where: Base-Base interactions energy: -226.382 where: short stacking energy: -103.334 Base-Backbone interact. energy: -1.122 local terms energy: -105.786899 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -11.039 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: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -315.981231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.981231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.981231 (E_RNA) where: Base-Base interactions energy: -214.436 where: short stacking energy: -98.318 Base-Backbone interact. energy: -0.048 local terms energy: -101.496954 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -28.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -318.507130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.507130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.507130 (E_RNA) where: Base-Base interactions energy: -216.222 where: short stacking energy: -95.852 Base-Backbone interact. energy: -1.527 local terms energy: -100.757754 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -27.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -298.507735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.507735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.507735 (E_RNA) where: Base-Base interactions energy: -204.125 where: short stacking energy: -86.795 Base-Backbone interact. energy: -0.218 local terms energy: -94.164793 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -243.210959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.210959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.210959 (E_RNA) where: Base-Base interactions energy: -151.414 where: short stacking energy: -61.605 Base-Backbone interact. energy: -0.021 local terms energy: -91.775684 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -21.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -261.452930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.452930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.452930 (E_RNA) where: Base-Base interactions energy: -170.344 where: short stacking energy: -77.721 Base-Backbone interact. energy: 0.371 local terms energy: -91.480383 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -18.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -190.319483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.319483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.319483 (E_RNA) where: Base-Base interactions energy: -119.865 where: short stacking energy: -53.376 Base-Backbone interact. energy: -0.219 local terms energy: -70.235150 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -5.822 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: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -106.619898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.619898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.619898 (E_RNA) where: Base-Base interactions energy: -41.027 where: short stacking energy: -33.089 Base-Backbone interact. energy: -0.040 local terms energy: -65.552669 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -10.532 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -6.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -97.079510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.079510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.079510 (E_RNA) where: Base-Base interactions energy: -28.795 where: short stacking energy: -27.709 Base-Backbone interact. energy: -0.228 local terms energy: -68.056235 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -11.468 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: 45 Temperature: 1.350000 Total energy: -98.219191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.219191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.219191 (E_RNA) where: Base-Base interactions energy: -39.641 where: short stacking energy: -21.571 Base-Backbone interact. energy: 1.477 local terms energy: -60.054845 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: 7.957 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: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -330.360153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.360153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.360153 (E_RNA) where: Base-Base interactions energy: -222.111 where: short stacking energy: -103.812 Base-Backbone interact. energy: -1.899 local terms energy: -106.349877 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -30.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -327.126897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.126897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.126897 (E_RNA) where: Base-Base interactions energy: -225.003 where: short stacking energy: -98.802 Base-Backbone interact. energy: -0.540 local terms energy: -101.583521 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -308.276488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.276488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.276488 (E_RNA) where: Base-Base interactions energy: -198.933 where: short stacking energy: -88.518 Base-Backbone interact. energy: -0.324 local terms energy: -109.019515 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -28.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -295.620993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.620993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.620993 (E_RNA) where: Base-Base interactions energy: -197.934 where: short stacking energy: -88.764 Base-Backbone interact. energy: -0.088 local terms energy: -97.598691 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -26.482 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: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -281.354786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.354786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.354786 (E_RNA) where: Base-Base interactions energy: -199.255 where: short stacking energy: -76.457 Base-Backbone interact. energy: -0.619 local terms energy: -81.481275 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -21.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -255.520324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.520324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.520324 (E_RNA) where: Base-Base interactions energy: -165.829 where: short stacking energy: -81.645 Base-Backbone interact. energy: 0.091 local terms energy: -89.782233 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -21.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -123.747138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.747138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.747138 (E_RNA) where: Base-Base interactions energy: -53.397 where: short stacking energy: -51.656 Base-Backbone interact. energy: -0.019 local terms energy: -70.331162 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -11.339 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -13.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -184.870258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.870258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.870258 (E_RNA) where: Base-Base interactions energy: -113.343 where: short stacking energy: -40.235 Base-Backbone interact. energy: 0.077 local terms energy: -71.603645 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -5.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -101.292721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.292721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.292721 (E_RNA) where: Base-Base interactions energy: -48.182 where: short stacking energy: -39.681 Base-Backbone interact. energy: -1.005 local terms energy: -52.105940 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -12.104 flat angles P-C4'-P energy: -2.521 tors. eta vs tors. theta energy: -4.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -93.212996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.212996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.212996 (E_RNA) where: Base-Base interactions energy: -33.369 where: short stacking energy: -29.752 Base-Backbone interact. energy: -0.349 local terms energy: -59.494845 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -12.301 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -4.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -324.919968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.919968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.919968 (E_RNA) where: Base-Base interactions energy: -221.605 where: short stacking energy: -100.569 Base-Backbone interact. energy: -1.043 local terms energy: -102.271899 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -29.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -321.661498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.661498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.661498 (E_RNA) where: Base-Base interactions energy: -213.051 where: short stacking energy: -94.509 Base-Backbone interact. energy: -0.224 local terms energy: -108.386225 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -30.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -326.727893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.727893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.727893 (E_RNA) where: Base-Base interactions energy: -219.524 where: short stacking energy: -98.296 Base-Backbone interact. energy: -1.498 local terms energy: -105.705620 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -30.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -301.583474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.583474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.583474 (E_RNA) where: Base-Base interactions energy: -202.478 where: short stacking energy: -90.997 Base-Backbone interact. energy: -0.026 local terms energy: -99.079414 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -28.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -258.938328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.938328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.938328 (E_RNA) where: Base-Base interactions energy: -176.249 where: short stacking energy: -68.515 Base-Backbone interact. energy: -0.812 local terms energy: -81.876792 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -18.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -254.361751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.361751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.361751 (E_RNA) where: Base-Base interactions energy: -159.731 where: short stacking energy: -78.791 Base-Backbone interact. energy: 0.570 local terms energy: -95.200776 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -21.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -118.197822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.197822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.197822 (E_RNA) where: Base-Base interactions energy: -45.642 where: short stacking energy: -34.631 Base-Backbone interact. energy: -0.145 local terms energy: -72.410614 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -4.154 tors. eta vs tors. theta energy: -7.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -178.472501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.472501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.472501 (E_RNA) where: Base-Base interactions energy: -120.343 where: short stacking energy: -55.331 Base-Backbone interact. energy: -0.398 local terms energy: -57.731939 where: bonds (distance) C4'-P energy: -7.867 bonds (distance) P-C4' energy: -8.829 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -11.031 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: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -98.500979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.500979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.500979 (E_RNA) where: Base-Base interactions energy: -43.520 where: short stacking energy: -35.514 Base-Backbone interact. energy: -0.382 local terms energy: -54.598206 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -3.956 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: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -94.503729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.503729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.503729 (E_RNA) where: Base-Base interactions energy: -34.779 where: short stacking energy: -34.622 Base-Backbone interact. energy: -0.184 local terms energy: -59.540857 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -3.993 tors. eta vs tors. theta energy: -0.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -321.585800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.585800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.585800 (E_RNA) where: Base-Base interactions energy: -217.431 where: short stacking energy: -104.525 Base-Backbone interact. energy: -1.197 local terms energy: -102.957998 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -311.923480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.923480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.923480 (E_RNA) where: Base-Base interactions energy: -217.055 where: short stacking energy: -95.797 Base-Backbone interact. energy: -0.449 local terms energy: -94.419802 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -25.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -301.063293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.063293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.063293 (E_RNA) where: Base-Base interactions energy: -206.863 where: short stacking energy: -94.277 Base-Backbone interact. energy: -0.062 local terms energy: -94.138885 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -25.202 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: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -298.601186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.601186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.601186 (E_RNA) where: Base-Base interactions energy: -208.641 where: short stacking energy: -84.471 Base-Backbone interact. energy: -0.181 local terms energy: -89.779099 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -23.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -264.373939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.373939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.373939 (E_RNA) where: Base-Base interactions energy: -175.568 where: short stacking energy: -58.588 Base-Backbone interact. energy: -0.304 local terms energy: -88.501953 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -13.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -232.200870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.200870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.200870 (E_RNA) where: Base-Base interactions energy: -151.371 where: short stacking energy: -73.720 Base-Backbone interact. energy: 0.021 local terms energy: -80.850991 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -15.169 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: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -202.112453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.112453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.112453 (E_RNA) where: Base-Base interactions energy: -123.696 where: short stacking energy: -50.095 Base-Backbone interact. energy: -0.145 local terms energy: -78.270634 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -8.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -120.919482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.919482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.919482 (E_RNA) where: Base-Base interactions energy: -53.356 where: short stacking energy: -30.156 Base-Backbone interact. energy: -0.299 local terms energy: -67.264862 where: bonds (distance) C4'-P energy: -11.903 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -6.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -96.511459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.511459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.511459 (E_RNA) where: Base-Base interactions energy: -40.181 where: short stacking energy: -34.436 Base-Backbone interact. energy: 0.920 local terms energy: -57.250510 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -6.469 tors. eta vs tors. theta energy: -0.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -100.053167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.053167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.053167 (E_RNA) where: Base-Base interactions energy: -46.826 where: short stacking energy: -28.541 Base-Backbone interact. energy: -0.237 local terms energy: -52.990684 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -11.062 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -0.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -326.073983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.073983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.073983 (E_RNA) where: Base-Base interactions energy: -216.307 where: short stacking energy: -93.240 Base-Backbone interact. energy: -1.511 local terms energy: -108.255284 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -27.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -322.803675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.803675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.803675 (E_RNA) where: Base-Base interactions energy: -215.776 where: short stacking energy: -95.443 Base-Backbone interact. energy: -1.014 local terms energy: -106.013181 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -28.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -310.096305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.096305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.096305 (E_RNA) where: Base-Base interactions energy: -209.536 where: short stacking energy: -94.671 Base-Backbone interact. energy: -0.613 local terms energy: -99.947078 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -25.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -302.083305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.083305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.083305 (E_RNA) where: Base-Base interactions energy: -204.112 where: short stacking energy: -91.383 Base-Backbone interact. energy: -0.295 local terms energy: -97.676671 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -28.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -278.438519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.438519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.438519 (E_RNA) where: Base-Base interactions energy: -186.654 where: short stacking energy: -69.733 Base-Backbone interact. energy: -0.003 local terms energy: -91.781626 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -16.924 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: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -248.440023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.440023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.440023 (E_RNA) where: Base-Base interactions energy: -164.408 where: short stacking energy: -74.631 Base-Backbone interact. energy: -0.060 local terms energy: -83.972556 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -15.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -237.174448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.174448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.174448 (E_RNA) where: Base-Base interactions energy: -160.731 where: short stacking energy: -71.856 Base-Backbone interact. energy: -0.967 local terms energy: -75.475910 where: bonds (distance) C4'-P energy: -10.594 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -14.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -103.735785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.735785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.735785 (E_RNA) where: Base-Base interactions energy: -34.703 where: short stacking energy: -34.533 Base-Backbone interact. energy: 0.425 local terms energy: -69.457848 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -3.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -107.890831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.890831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.890831 (E_RNA) where: Base-Base interactions energy: -40.513 where: short stacking energy: -36.514 Base-Backbone interact. energy: -0.396 local terms energy: -66.982214 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -0.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -103.811289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.811289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.811289 (E_RNA) where: Base-Base interactions energy: -36.857 where: short stacking energy: -33.777 Base-Backbone interact. energy: -0.131 local terms energy: -66.823094 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: 5.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -321.572888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.572888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.572888 (E_RNA) where: Base-Base interactions energy: -219.152 where: short stacking energy: -99.453 Base-Backbone interact. energy: -0.068 local terms energy: -102.352775 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -27.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -325.416698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.416698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.416698 (E_RNA) where: Base-Base interactions energy: -222.369 where: short stacking energy: -99.969 Base-Backbone interact. energy: -0.001 local terms energy: -103.047169 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -30.314 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: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -315.022465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.022465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.022465 (E_RNA) where: Base-Base interactions energy: -208.967 where: short stacking energy: -99.376 Base-Backbone interact. energy: -0.832 local terms energy: -105.223573 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -30.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -307.813932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.813932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.813932 (E_RNA) where: Base-Base interactions energy: -204.426 where: short stacking energy: -94.683 Base-Backbone interact. energy: -0.692 local terms energy: -102.695737 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -31.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -273.338379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.338379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.338379 (E_RNA) where: Base-Base interactions energy: -174.311 where: short stacking energy: -70.632 Base-Backbone interact. energy: -0.814 local terms energy: -98.213420 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -20.243 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: 50 Temperature: 1.150000 Total energy: -223.810939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.810939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.810939 (E_RNA) where: Base-Base interactions energy: -149.524 where: short stacking energy: -58.670 Base-Backbone interact. energy: 2.453 local terms energy: -76.740161 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -13.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -235.300298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.300298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.300298 (E_RNA) where: Base-Base interactions energy: -141.410 where: short stacking energy: -64.606 Base-Backbone interact. energy: -1.686 local terms energy: -92.204319 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -17.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -115.583563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.583563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.583563 (E_RNA) where: Base-Base interactions energy: -51.097 where: short stacking energy: -44.092 Base-Backbone interact. energy: -1.187 local terms energy: -63.299904 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -1.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -108.198584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.198584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.198584 (E_RNA) where: Base-Base interactions energy: -40.224 where: short stacking energy: -39.667 Base-Backbone interact. energy: -0.784 local terms energy: -67.190473 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -5.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -94.316975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.316975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.316975 (E_RNA) where: Base-Base interactions energy: -43.920 where: short stacking energy: -36.644 Base-Backbone interact. energy: -0.106 local terms energy: -50.290527 where: bonds (distance) C4'-P energy: -10.418 bonds (distance) P-C4' energy: -12.057 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -1.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -327.357460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.357460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.357460 (E_RNA) where: Base-Base interactions energy: -220.113 where: short stacking energy: -92.971 Base-Backbone interact. energy: -0.109 local terms energy: -107.135355 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -28.141 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: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -320.144954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.144954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.144954 (E_RNA) where: Base-Base interactions energy: -215.317 where: short stacking energy: -97.125 Base-Backbone interact. energy: -0.662 local terms energy: -104.165849 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -31.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -314.690807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.690807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.690807 (E_RNA) where: Base-Base interactions energy: -207.572 where: short stacking energy: -94.649 Base-Backbone interact. energy: -1.889 local terms energy: -105.229431 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -28.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -281.711038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.711038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.711038 (E_RNA) where: Base-Base interactions energy: -190.012 where: short stacking energy: -76.243 Base-Backbone interact. energy: -0.420 local terms energy: -91.279016 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -25.204 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: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -254.436486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.436486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.436486 (E_RNA) where: Base-Base interactions energy: -167.226 where: short stacking energy: -66.513 Base-Backbone interact. energy: -0.150 local terms energy: -87.060238 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -21.359 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: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -235.088840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.088840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.088840 (E_RNA) where: Base-Base interactions energy: -152.338 where: short stacking energy: -65.026 Base-Backbone interact. energy: -0.264 local terms energy: -82.486236 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -15.136 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: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -240.123321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.123321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.123321 (E_RNA) where: Base-Base interactions energy: -150.675 where: short stacking energy: -68.708 Base-Backbone interact. energy: -0.593 local terms energy: -88.855112 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -14.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -122.977179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.977179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.977179 (E_RNA) where: Base-Base interactions energy: -61.596 where: short stacking energy: -44.117 Base-Backbone interact. energy: -0.549 local terms energy: -60.831748 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -6.232 tors. eta vs tors. theta energy: -2.698 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: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -106.884071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.884071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.884071 (E_RNA) where: Base-Base interactions energy: -49.844 where: short stacking energy: -28.967 Base-Backbone interact. energy: -0.936 local terms energy: -56.104079 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -14.093 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: 1.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -100.788972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.788972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.788972 (E_RNA) where: Base-Base interactions energy: -32.840 where: short stacking energy: -30.198 Base-Backbone interact. energy: -0.003 local terms energy: -67.945909 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -0.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -329.374826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.374826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.374826 (E_RNA) where: Base-Base interactions energy: -225.553 where: short stacking energy: -104.131 Base-Backbone interact. energy: -0.338 local terms energy: -103.484134 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -30.757 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: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -328.069860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.069860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.069860 (E_RNA) where: Base-Base interactions energy: -222.912 where: short stacking energy: -100.430 Base-Backbone interact. energy: -0.743 local terms energy: -104.414310 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -31.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -304.747213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.747213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.747213 (E_RNA) where: Base-Base interactions energy: -207.720 where: short stacking energy: -96.770 Base-Backbone interact. energy: 0.556 local terms energy: -97.583721 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -29.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -310.469310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.469310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.469310 (E_RNA) where: Base-Base interactions energy: -214.288 where: short stacking energy: -95.798 Base-Backbone interact. energy: -0.797 local terms energy: -95.384163 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -253.139438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.139438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.139438 (E_RNA) where: Base-Base interactions energy: -156.738 where: short stacking energy: -71.758 Base-Backbone interact. energy: -1.255 local terms energy: -95.147050 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -18.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -267.737916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.737916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.737916 (E_RNA) where: Base-Base interactions energy: -175.956 where: short stacking energy: -67.727 Base-Backbone interact. energy: -0.520 local terms energy: -91.261879 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -17.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -220.143166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.143166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.143166 (E_RNA) where: Base-Base interactions energy: -139.379 where: short stacking energy: -64.869 Base-Backbone interact. energy: -0.361 local terms energy: -80.402814 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -18.146 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: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -114.102254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.102254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.102254 (E_RNA) where: Base-Base interactions energy: -56.789 where: short stacking energy: -34.775 Base-Backbone interact. energy: -0.209 local terms energy: -57.103920 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: 0.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -102.554597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.554597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.554597 (E_RNA) where: Base-Base interactions energy: -36.212 where: short stacking energy: -34.823 Base-Backbone interact. energy: -0.199 local terms energy: -66.144199 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -3.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -93.162745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.162745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.162745 (E_RNA) where: Base-Base interactions energy: -38.317 where: short stacking energy: -38.278 Base-Backbone interact. energy: 1.453 local terms energy: -56.298570 where: bonds (distance) C4'-P energy: -11.786 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -6.770 tors. eta vs tors. theta energy: -4.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -326.599691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.599691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.599691 (E_RNA) where: Base-Base interactions energy: -229.869 where: short stacking energy: -96.723 Base-Backbone interact. energy: -0.489 local terms energy: -96.241910 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -325.799832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.799832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.799832 (E_RNA) where: Base-Base interactions energy: -221.139 where: short stacking energy: -100.810 Base-Backbone interact. energy: -0.210 local terms energy: -104.451378 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -31.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -312.059548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.059548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.059548 (E_RNA) where: Base-Base interactions energy: -205.424 where: short stacking energy: -96.055 Base-Backbone interact. energy: -0.011 local terms energy: -106.624742 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -16.019 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: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -312.082155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.082155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.082155 (E_RNA) where: Base-Base interactions energy: -210.256 where: short stacking energy: -85.651 Base-Backbone interact. energy: -0.359 local terms energy: -101.466696 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -24.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -243.570692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.570692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.570692 (E_RNA) where: Base-Base interactions energy: -149.678 where: short stacking energy: -71.138 Base-Backbone interact. energy: 0.088 local terms energy: -93.980882 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -20.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -276.367988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.367988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.367988 (E_RNA) where: Base-Base interactions energy: -187.908 where: short stacking energy: -76.615 Base-Backbone interact. energy: -0.052 local terms energy: -88.407934 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -25.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -236.386913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.386913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.386913 (E_RNA) where: Base-Base interactions energy: -146.071 where: short stacking energy: -73.404 Base-Backbone interact. energy: -0.141 local terms energy: -90.175323 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -18.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -110.320650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.320650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.320650 (E_RNA) where: Base-Base interactions energy: -52.150 where: short stacking energy: -33.474 Base-Backbone interact. energy: 1.504 local terms energy: -59.674532 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -7.618 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: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -103.635017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.635017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.635017 (E_RNA) where: Base-Base interactions energy: -45.429 where: short stacking energy: -33.218 Base-Backbone interact. energy: -0.217 local terms energy: -57.988813 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -5.222 tors. eta vs tors. theta energy: 1.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -92.727603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.727603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.727603 (E_RNA) where: Base-Base interactions energy: -26.646 where: short stacking energy: -21.723 Base-Backbone interact. energy: -0.410 local terms energy: -65.672204 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: 4.216 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: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -326.751941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.751941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.751941 (E_RNA) where: Base-Base interactions energy: -222.214 where: short stacking energy: -105.771 Base-Backbone interact. energy: -0.002 local terms energy: -104.536589 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -30.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -315.750718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.750718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.750718 (E_RNA) where: Base-Base interactions energy: -206.051 where: short stacking energy: -95.964 Base-Backbone interact. energy: -1.429 local terms energy: -108.271513 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -15.137 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: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -325.231587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.231587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.231587 (E_RNA) where: Base-Base interactions energy: -218.596 where: short stacking energy: -99.470 Base-Backbone interact. energy: -0.633 local terms energy: -106.002754 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -30.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -303.497344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.497344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.497344 (E_RNA) where: Base-Base interactions energy: -204.995 where: short stacking energy: -88.683 Base-Backbone interact. energy: -0.829 local terms energy: -97.673806 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -26.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -281.161376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.161376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.161376 (E_RNA) where: Base-Base interactions energy: -192.460 where: short stacking energy: -86.856 Base-Backbone interact. energy: 0.890 local terms energy: -89.591107 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -240.242468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.242468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.242468 (E_RNA) where: Base-Base interactions energy: -159.116 where: short stacking energy: -71.984 Base-Backbone interact. energy: -1.451 local terms energy: -79.674796 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -20.870 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: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -243.365301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.365301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.365301 (E_RNA) where: Base-Base interactions energy: -166.204 where: short stacking energy: -79.611 Base-Backbone interact. energy: 0.321 local terms energy: -77.481933 where: bonds (distance) C4'-P energy: -9.245 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -9.175 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -26.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -108.214918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.214918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.214918 (E_RNA) where: Base-Base interactions energy: -44.971 where: short stacking energy: -44.303 Base-Backbone interact. energy: -0.150 local terms energy: -63.093331 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -8.969 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: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -102.960136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.960136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.960136 (E_RNA) where: Base-Base interactions energy: -48.186 where: short stacking energy: -35.951 Base-Backbone interact. energy: -0.031 local terms energy: -54.743277 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -12.392 flat angles P-C4'-P energy: -3.173 tors. eta vs tors. theta energy: 0.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -98.473789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.473789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.473789 (E_RNA) where: Base-Base interactions energy: -36.827 where: short stacking energy: -25.515 Base-Backbone interact. energy: -0.154 local terms energy: -61.493307 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: 0.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -321.997413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.997413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.997413 (E_RNA) where: Base-Base interactions energy: -212.227 where: short stacking energy: -94.605 Base-Backbone interact. energy: -0.653 local terms energy: -109.116842 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -26.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -324.625158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.625158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.625158 (E_RNA) where: Base-Base interactions energy: -218.468 where: short stacking energy: -100.306 Base-Backbone interact. energy: -1.316 local terms energy: -104.841305 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -29.744 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: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -312.648211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.648211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.648211 (E_RNA) where: Base-Base interactions energy: -204.027 where: short stacking energy: -87.159 Base-Backbone interact. energy: -1.244 local terms energy: -107.377407 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -311.875008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.875008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.875008 (E_RNA) where: Base-Base interactions energy: -211.087 where: short stacking energy: -95.287 Base-Backbone interact. energy: -0.670 local terms energy: -100.117261 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -12.365 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: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -285.142154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.142154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.142154 (E_RNA) where: Base-Base interactions energy: -187.963 where: short stacking energy: -77.339 Base-Backbone interact. energy: -0.387 local terms energy: -96.791617 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -17.134 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: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -236.945218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.945218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.945218 (E_RNA) where: Base-Base interactions energy: -149.122 where: short stacking energy: -70.009 Base-Backbone interact. energy: -0.325 local terms energy: -87.498897 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -19.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -223.449538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.449538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.449538 (E_RNA) where: Base-Base interactions energy: -146.562 where: short stacking energy: -62.526 Base-Backbone interact. energy: 0.096 local terms energy: -76.983773 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -10.819 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: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -108.017728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.017728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.017728 (E_RNA) where: Base-Base interactions energy: -42.479 where: short stacking energy: -37.543 Base-Backbone interact. energy: -0.312 local terms energy: -65.227429 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -7.448 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -6.422 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: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -102.170089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.170089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.170089 (E_RNA) where: Base-Base interactions energy: -37.308 where: short stacking energy: -37.129 Base-Backbone interact. energy: 0.845 local terms energy: -65.706822 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -7.658 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: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -93.426921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.426921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.426921 (E_RNA) where: Base-Base interactions energy: -31.533 where: short stacking energy: -23.735 Base-Backbone interact. energy: -0.655 local terms energy: -61.238377 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -3.299 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: 56 Temperature: 0.900000 Total energy: -332.435312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.435312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.435312 (E_RNA) where: Base-Base interactions energy: -225.844 where: short stacking energy: -100.558 Base-Backbone interact. energy: -0.068 local terms energy: -106.523704 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -320.590631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.590631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.590631 (E_RNA) where: Base-Base interactions energy: -211.676 where: short stacking energy: -90.327 Base-Backbone interact. energy: -0.507 local terms energy: -108.408544 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -29.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -313.196121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.196121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.196121 (E_RNA) where: Base-Base interactions energy: -204.262 where: short stacking energy: -91.749 Base-Backbone interact. energy: -0.429 local terms energy: -108.505154 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -15.121 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: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -313.485533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.485533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.485533 (E_RNA) where: Base-Base interactions energy: -222.067 where: short stacking energy: -93.774 Base-Backbone interact. energy: -0.756 local terms energy: -90.661969 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -26.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -259.291798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.291798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.291798 (E_RNA) where: Base-Base interactions energy: -166.048 where: short stacking energy: -84.114 Base-Backbone interact. energy: -0.090 local terms energy: -93.153549 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -22.265 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: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -277.097370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.097370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.097370 (E_RNA) where: Base-Base interactions energy: -190.437 where: short stacking energy: -75.344 Base-Backbone interact. energy: -0.375 local terms energy: -86.285537 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -13.305 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -17.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -163.121886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.121886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.121886 (E_RNA) where: Base-Base interactions energy: -90.965 where: short stacking energy: -54.727 Base-Backbone interact. energy: 0.070 local terms energy: -72.226549 where: bonds (distance) C4'-P energy: -10.600 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -10.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -103.920718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.920718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.920718 (E_RNA) where: Base-Base interactions energy: -39.368 where: short stacking energy: -33.489 Base-Backbone interact. energy: 0.084 local terms energy: -64.636929 where: bonds (distance) C4'-P energy: -9.889 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -12.115 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -8.076 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: 56 Temperature: 1.300000 Total energy: -101.580372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.580372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.580372 (E_RNA) where: Base-Base interactions energy: -38.536 where: short stacking energy: -35.973 Base-Backbone interact. energy: -0.177 local terms energy: -62.866773 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -7.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -111.242026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.242026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.242026 (E_RNA) where: Base-Base interactions energy: -55.192 where: short stacking energy: -41.333 Base-Backbone interact. energy: -0.260 local terms energy: -55.789690 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -13.014 flat angles P-C4'-P energy: -5.451 tors. eta vs tors. theta energy: -6.698 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: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -324.983762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.983762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.983762 (E_RNA) where: Base-Base interactions energy: -221.685 where: short stacking energy: -102.606 Base-Backbone interact. energy: -0.016 local terms energy: -103.282950 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -28.599 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: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -325.080477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.080477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.080477 (E_RNA) where: Base-Base interactions energy: -230.182 where: short stacking energy: -107.391 Base-Backbone interact. energy: -0.005 local terms energy: -94.893810 where: bonds (distance) C4'-P energy: -9.315 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -31.671 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: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -310.949016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.949016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.949016 (E_RNA) where: Base-Base interactions energy: -212.281 where: short stacking energy: -92.554 Base-Backbone interact. energy: -0.131 local terms energy: -98.536837 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -26.944 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: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -300.125969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.125969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.125969 (E_RNA) where: Base-Base interactions energy: -195.897 where: short stacking energy: -87.574 Base-Backbone interact. energy: -0.041 local terms energy: -104.188227 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -28.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -255.046924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.046924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.046924 (E_RNA) where: Base-Base interactions energy: -172.285 where: short stacking energy: -91.754 Base-Backbone interact. energy: -0.106 local terms energy: -82.656164 where: bonds (distance) C4'-P energy: -10.222 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -22.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -272.961863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.961863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.961863 (E_RNA) where: Base-Base interactions energy: -187.463 where: short stacking energy: -72.908 Base-Backbone interact. energy: -0.570 local terms energy: -84.928210 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -17.167 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: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -160.790175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.790175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.790175 (E_RNA) where: Base-Base interactions energy: -93.107 where: short stacking energy: -49.508 Base-Backbone interact. energy: 0.418 local terms energy: -68.101119 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -5.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -103.009821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.009821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.009821 (E_RNA) where: Base-Base interactions energy: -47.917 where: short stacking energy: -25.628 Base-Backbone interact. energy: 0.309 local terms energy: -55.401561 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -13.038 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -1.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -94.440684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.440684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.440684 (E_RNA) where: Base-Base interactions energy: -25.932 where: short stacking energy: -22.093 Base-Backbone interact. energy: -0.633 local terms energy: -67.876089 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -4.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -94.088178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.088178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.088178 (E_RNA) where: Base-Base interactions energy: -30.245 where: short stacking energy: -29.645 Base-Backbone interact. energy: 0.058 local terms energy: -63.902054 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -6.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -326.942485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.942485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.942485 (E_RNA) where: Base-Base interactions energy: -218.124 where: short stacking energy: -98.537 Base-Backbone interact. energy: -0.125 local terms energy: -108.693369 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -31.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -325.525779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.525779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.525779 (E_RNA) where: Base-Base interactions energy: -221.032 where: short stacking energy: -98.934 Base-Backbone interact. energy: -0.154 local terms energy: -104.340473 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -15.221 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: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -306.871943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.871943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.871943 (E_RNA) where: Base-Base interactions energy: -205.264 where: short stacking energy: -96.013 Base-Backbone interact. energy: -0.070 local terms energy: -101.538357 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -25.567 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: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -302.753834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.753834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.753834 (E_RNA) where: Base-Base interactions energy: -208.773 where: short stacking energy: -90.710 Base-Backbone interact. energy: -0.001 local terms energy: -93.980294 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -282.228556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.228556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.228556 (E_RNA) where: Base-Base interactions energy: -193.073 where: short stacking energy: -83.130 Base-Backbone interact. energy: -0.761 local terms energy: -88.394066 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -23.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -246.428627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.428627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.428627 (E_RNA) where: Base-Base interactions energy: -154.066 where: short stacking energy: -67.341 Base-Backbone interact. energy: -0.921 local terms energy: -91.442311 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -19.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -171.411449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.411449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.411449 (E_RNA) where: Base-Base interactions energy: -113.774 where: short stacking energy: -50.460 Base-Backbone interact. energy: 1.851 local terms energy: -59.488686 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -4.159 tors. eta vs tors. theta energy: -5.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -126.223015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.223015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.223015 (E_RNA) where: Base-Base interactions energy: -68.749 where: short stacking energy: -24.048 Base-Backbone interact. energy: -0.056 local terms energy: -57.418803 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -10.763 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -3.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -119.744129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.744129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.744129 (E_RNA) where: Base-Base interactions energy: -46.065 where: short stacking energy: -44.311 Base-Backbone interact. energy: -0.439 local terms energy: -73.239906 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -9.799 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: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -87.886006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.886006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.886006 (E_RNA) where: Base-Base interactions energy: -31.913 where: short stacking energy: -18.856 Base-Backbone interact. energy: -0.221 local terms energy: -55.752284 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -11.884 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -0.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -323.684541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.684541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.684541 (E_RNA) where: Base-Base interactions energy: -217.771 where: short stacking energy: -97.992 Base-Backbone interact. energy: -1.616 local terms energy: -104.297304 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -29.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -320.364678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.364678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.364678 (E_RNA) where: Base-Base interactions energy: -214.450 where: short stacking energy: -100.466 Base-Backbone interact. energy: -0.019 local terms energy: -105.894927 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -30.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -313.774930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.774930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.774930 (E_RNA) where: Base-Base interactions energy: -208.879 where: short stacking energy: -99.675 Base-Backbone interact. energy: -0.459 local terms energy: -104.437142 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -27.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -304.939960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.939960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.939960 (E_RNA) where: Base-Base interactions energy: -205.164 where: short stacking energy: -90.784 Base-Backbone interact. energy: -0.990 local terms energy: -98.786003 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -28.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -281.006510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.006510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.006510 (E_RNA) where: Base-Base interactions energy: -195.662 where: short stacking energy: -78.183 Base-Backbone interact. energy: -0.651 local terms energy: -84.693610 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -19.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -244.046245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.046245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.046245 (E_RNA) where: Base-Base interactions energy: -150.755 where: short stacking energy: -76.743 Base-Backbone interact. energy: -0.014 local terms energy: -93.278086 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -21.628 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: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -195.637249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.637249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.637249 (E_RNA) where: Base-Base interactions energy: -121.927 where: short stacking energy: -56.091 Base-Backbone interact. energy: -0.272 local terms energy: -73.437437 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -9.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -149.146374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.146374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.146374 (E_RNA) where: Base-Base interactions energy: -77.010 where: short stacking energy: -48.748 Base-Backbone interact. energy: -0.096 local terms energy: -72.040332 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -7.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -125.282049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.282049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.282049 (E_RNA) where: Base-Base interactions energy: -72.980 where: short stacking energy: -35.831 Base-Backbone interact. energy: -0.248 local terms energy: -52.054592 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -11.864 flat angles P-C4'-P energy: -10.210 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: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -101.749683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.749683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.749683 (E_RNA) where: Base-Base interactions energy: -40.302 where: short stacking energy: -33.487 Base-Backbone interact. energy: -0.754 local terms energy: -60.693440 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -6.679 tors. eta vs tors. theta energy: -2.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -329.716599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.716599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.716599 (E_RNA) where: Base-Base interactions energy: -217.527 where: short stacking energy: -98.048 Base-Backbone interact. energy: -0.057 local terms energy: -112.131879 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -32.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -316.886303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.886303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.886303 (E_RNA) where: Base-Base interactions energy: -213.305 where: short stacking energy: -89.462 Base-Backbone interact. energy: -0.335 local terms energy: -103.246301 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -27.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -315.799796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.799796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.799796 (E_RNA) where: Base-Base interactions energy: -210.436 where: short stacking energy: -90.754 Base-Backbone interact. energy: -0.389 local terms energy: -104.974425 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -28.815 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: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -289.378711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.378711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.378711 (E_RNA) where: Base-Base interactions energy: -196.489 where: short stacking energy: -82.053 Base-Backbone interact. energy: -0.079 local terms energy: -92.810948 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -22.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -276.392841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.392841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.392841 (E_RNA) where: Base-Base interactions energy: -180.299 where: short stacking energy: -83.786 Base-Backbone interact. energy: -0.717 local terms energy: -95.376323 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -248.361415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.361415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.361415 (E_RNA) where: Base-Base interactions energy: -160.745 where: short stacking energy: -76.810 Base-Backbone interact. energy: -0.718 local terms energy: -86.897791 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -21.600 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: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -212.501673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.501673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.501673 (E_RNA) where: Base-Base interactions energy: -142.021 where: short stacking energy: -55.155 Base-Backbone interact. energy: -0.128 local terms energy: -70.352520 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -15.217 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: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -206.359851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.359851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.359851 (E_RNA) where: Base-Base interactions energy: -121.804 where: short stacking energy: -70.929 Base-Backbone interact. energy: -0.097 local terms energy: -84.458858 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -16.107 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: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -108.302171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.302171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.302171 (E_RNA) where: Base-Base interactions energy: -42.811 where: short stacking energy: -24.560 Base-Backbone interact. energy: 2.480 local terms energy: -67.971451 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -11.262 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: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -92.550478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.550478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.550478 (E_RNA) where: Base-Base interactions energy: -31.886 where: short stacking energy: -28.313 Base-Backbone interact. energy: -0.709 local terms energy: -59.955024 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -3.541 tors. eta vs tors. theta energy: -5.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -323.631494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.631494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.631494 (E_RNA) where: Base-Base interactions energy: -211.122 where: short stacking energy: -96.014 Base-Backbone interact. energy: -1.821 local terms energy: -110.688908 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -30.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -321.158219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.158219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.158219 (E_RNA) where: Base-Base interactions energy: -212.233 where: short stacking energy: -98.229 Base-Backbone interact. energy: -0.073 local terms energy: -108.852193 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -30.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -311.204437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.204437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.204437 (E_RNA) where: Base-Base interactions energy: -212.441 where: short stacking energy: -88.752 Base-Backbone interact. energy: -0.582 local terms energy: -98.181728 where: bonds (distance) C4'-P energy: -12.063 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -30.617 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: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -283.324565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.324565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.324565 (E_RNA) where: Base-Base interactions energy: -189.532 where: short stacking energy: -81.602 Base-Backbone interact. energy: -1.446 local terms energy: -92.346655 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -22.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -286.027325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.027325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.027325 (E_RNA) where: Base-Base interactions energy: -196.301 where: short stacking energy: -88.747 Base-Backbone interact. energy: -0.624 local terms energy: -89.102203 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -13.256 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -24.443 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: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -249.326940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.326940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.326940 (E_RNA) where: Base-Base interactions energy: -163.857 where: short stacking energy: -84.608 Base-Backbone interact. energy: -0.005 local terms energy: -85.464384 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -182.140783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.140783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.140783 (E_RNA) where: Base-Base interactions energy: -109.813 where: short stacking energy: -49.750 Base-Backbone interact. energy: -0.187 local terms energy: -72.140344 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -12.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -168.686357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.686357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.686357 (E_RNA) where: Base-Base interactions energy: -107.398 where: short stacking energy: -47.885 Base-Backbone interact. energy: -0.312 local terms energy: -60.976708 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -9.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -113.998634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.998634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.998634 (E_RNA) where: Base-Base interactions energy: -57.921 where: short stacking energy: -35.417 Base-Backbone interact. energy: -0.258 local terms energy: -55.819311 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -5.141 tors. eta vs tors. theta energy: -3.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -101.664624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.664624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.664624 (E_RNA) where: Base-Base interactions energy: -43.647 where: short stacking energy: -42.024 Base-Backbone interact. energy: 0.359 local terms energy: -58.377283 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -2.582 tors. eta vs tors. theta energy: -8.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -328.750259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.750259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.750259 (E_RNA) where: Base-Base interactions energy: -217.853 where: short stacking energy: -103.174 Base-Backbone interact. energy: -0.198 local terms energy: -110.699385 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -33.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -325.970714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.970714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.970714 (E_RNA) where: Base-Base interactions energy: -219.134 where: short stacking energy: -99.817 Base-Backbone interact. energy: -0.588 local terms energy: -106.249209 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -14.412 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: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -295.295166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.295166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.295166 (E_RNA) where: Base-Base interactions energy: -198.268 where: short stacking energy: -77.000 Base-Backbone interact. energy: -0.073 local terms energy: -96.953839 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -23.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -307.728156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.728156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.728156 (E_RNA) where: Base-Base interactions energy: -205.425 where: short stacking energy: -93.559 Base-Backbone interact. energy: -0.098 local terms energy: -102.205498 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -26.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -291.960859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.960859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.960859 (E_RNA) where: Base-Base interactions energy: -193.413 where: short stacking energy: -89.323 Base-Backbone interact. energy: 0.068 local terms energy: -98.615372 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -26.635 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: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -228.724956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.724956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.724956 (E_RNA) where: Base-Base interactions energy: -141.864 where: short stacking energy: -63.129 Base-Backbone interact. energy: -0.075 local terms energy: -86.785888 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -18.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -161.221462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.221462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.221462 (E_RNA) where: Base-Base interactions energy: -96.013 where: short stacking energy: -52.277 Base-Backbone interact. energy: -0.620 local terms energy: -64.588509 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -4.107 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: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -185.613966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.613966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.613966 (E_RNA) where: Base-Base interactions energy: -117.648 where: short stacking energy: -55.043 Base-Backbone interact. energy: -0.429 local terms energy: -67.536436 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -8.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -90.599591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.599591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.599591 (E_RNA) where: Base-Base interactions energy: -33.340 where: short stacking energy: -27.630 Base-Backbone interact. energy: 0.440 local terms energy: -57.699603 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -3.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -95.838456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.838456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.838456 (E_RNA) where: Base-Base interactions energy: -33.700 where: short stacking energy: -17.913 Base-Backbone interact. energy: -1.008 local terms energy: -61.130273 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -6.248 tors. eta vs tors. theta energy: -0.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -332.641244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.641244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.641244 (E_RNA) where: Base-Base interactions energy: -221.535 where: short stacking energy: -96.473 Base-Backbone interact. energy: -0.000 local terms energy: -111.105992 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -29.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -324.117322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.117322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.117322 (E_RNA) where: Base-Base interactions energy: -221.446 where: short stacking energy: -98.660 Base-Backbone interact. energy: -1.130 local terms energy: -101.540698 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -15.026 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: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -286.371728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.371728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.371728 (E_RNA) where: Base-Base interactions energy: -194.890 where: short stacking energy: -78.666 Base-Backbone interact. energy: -0.577 local terms energy: -90.905102 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -22.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -303.699757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.699757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.699757 (E_RNA) where: Base-Base interactions energy: -201.160 where: short stacking energy: -95.603 Base-Backbone interact. energy: -0.000 local terms energy: -102.539471 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -28.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -294.065302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.065302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.065302 (E_RNA) where: Base-Base interactions energy: -196.076 where: short stacking energy: -90.985 Base-Backbone interact. energy: -0.018 local terms energy: -97.972008 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -26.588 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: 63 Temperature: 1.150000 Total energy: -239.558866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.558866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.558866 (E_RNA) where: Base-Base interactions energy: -156.668 where: short stacking energy: -75.829 Base-Backbone interact. energy: -0.979 local terms energy: -81.912282 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -20.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -186.912795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.912795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.912795 (E_RNA) where: Base-Base interactions energy: -108.799 where: short stacking energy: -53.884 Base-Backbone interact. energy: -0.259 local terms energy: -77.854444 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -14.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -202.563961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.563961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.563961 (E_RNA) where: Base-Base interactions energy: -137.660 where: short stacking energy: -56.484 Base-Backbone interact. energy: -0.232 local terms energy: -64.671872 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -7.449 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -13.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -107.462630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.462630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.462630 (E_RNA) where: Base-Base interactions energy: -44.759 where: short stacking energy: -43.379 Base-Backbone interact. energy: -0.303 local terms energy: -62.401158 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -11.833 flat angles P-C4'-P energy: -9.958 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: 63 Temperature: 1.350000 Total energy: -92.654030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.654030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.654030 (E_RNA) where: Base-Base interactions energy: -27.779 where: short stacking energy: -25.379 Base-Backbone interact. energy: 0.985 local terms energy: -65.859513 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -0.302 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: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -325.177952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.177952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.177952 (E_RNA) where: Base-Base interactions energy: -218.243 where: short stacking energy: -102.236 Base-Backbone interact. energy: -0.059 local terms energy: -106.875800 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -11.182 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: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -325.922479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.922479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.922479 (E_RNA) where: Base-Base interactions energy: -217.513 where: short stacking energy: -98.617 Base-Backbone interact. energy: -0.536 local terms energy: -107.873912 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -31.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -310.034943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.034943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.034943 (E_RNA) where: Base-Base interactions energy: -209.332 where: short stacking energy: -92.023 Base-Backbone interact. energy: -0.001 local terms energy: -100.701940 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -29.357 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: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -280.843308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.843308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.843308 (E_RNA) where: Base-Base interactions energy: -190.032 where: short stacking energy: -76.146 Base-Backbone interact. energy: -0.142 local terms energy: -90.669287 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -24.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -296.580828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.580828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.580828 (E_RNA) where: Base-Base interactions energy: -198.595 where: short stacking energy: -95.345 Base-Backbone interact. energy: -0.402 local terms energy: -97.584004 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -28.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -233.223233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.223233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.223233 (E_RNA) where: Base-Base interactions energy: -147.595 where: short stacking energy: -74.704 Base-Backbone interact. energy: 0.415 local terms energy: -86.043498 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -18.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -219.199585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.199585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.199585 (E_RNA) where: Base-Base interactions energy: -138.444 where: short stacking energy: -72.805 Base-Backbone interact. energy: -1.298 local terms energy: -79.457974 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -15.825 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: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -172.103111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.103111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.103111 (E_RNA) where: Base-Base interactions energy: -105.282 where: short stacking energy: -53.367 Base-Backbone interact. energy: -0.473 local terms energy: -66.347886 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -9.054 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: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -96.983071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.983071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.983071 (E_RNA) where: Base-Base interactions energy: -41.100 where: short stacking energy: -36.896 Base-Backbone interact. energy: -0.493 local terms energy: -55.390037 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -5.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -103.361001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.361001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.361001 (E_RNA) where: Base-Base interactions energy: -33.319 where: short stacking energy: -24.220 Base-Backbone interact. energy: 0.295 local terms energy: -70.337074 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -9.692 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: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -324.793749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.793749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.793749 (E_RNA) where: Base-Base interactions energy: -214.408 where: short stacking energy: -99.324 Base-Backbone interact. energy: 1.402 local terms energy: -111.787845 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -32.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -325.183590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.183590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.183590 (E_RNA) where: Base-Base interactions energy: -216.195 where: short stacking energy: -95.584 Base-Backbone interact. energy: -0.621 local terms energy: -108.367550 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -28.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -306.394881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.394881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.394881 (E_RNA) where: Base-Base interactions energy: -204.213 where: short stacking energy: -89.142 Base-Backbone interact. energy: -0.060 local terms energy: -102.121932 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -24.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -299.901918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.901918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.901918 (E_RNA) where: Base-Base interactions energy: -207.867 where: short stacking energy: -91.978 Base-Backbone interact. energy: 0.391 local terms energy: -92.426201 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -25.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -267.626133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.626133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.626133 (E_RNA) where: Base-Base interactions energy: -187.678 where: short stacking energy: -70.871 Base-Backbone interact. energy: 0.995 local terms energy: -80.942489 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -9.858 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: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -244.820817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.820817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.820817 (E_RNA) where: Base-Base interactions energy: -165.170 where: short stacking energy: -68.465 Base-Backbone interact. energy: -0.306 local terms energy: -79.345038 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -17.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -205.976495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.976495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.976495 (E_RNA) where: Base-Base interactions energy: -126.689 where: short stacking energy: -64.165 Base-Backbone interact. energy: -0.134 local terms energy: -79.153227 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -18.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -118.524022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.524022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.524022 (E_RNA) where: Base-Base interactions energy: -43.085 where: short stacking energy: -39.470 Base-Backbone interact. energy: -0.339 local terms energy: -75.099789 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -10.708 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: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -172.455709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.455709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.455709 (E_RNA) where: Base-Base interactions energy: -96.081 where: short stacking energy: -42.121 Base-Backbone interact. energy: -0.470 local terms energy: -75.904589 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -12.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -94.562728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.562728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.562728 (E_RNA) where: Base-Base interactions energy: -38.455 where: short stacking energy: -31.874 Base-Backbone interact. energy: -0.240 local terms energy: -55.867122 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: 6.983 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: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -324.039433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.039433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.039433 (E_RNA) where: Base-Base interactions energy: -218.834 where: short stacking energy: -102.544 Base-Backbone interact. energy: -0.004 local terms energy: -105.201735 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -28.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -325.562505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.562505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.562505 (E_RNA) where: Base-Base interactions energy: -217.729 where: short stacking energy: -96.919 Base-Backbone interact. energy: -0.318 local terms energy: -107.515331 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -29.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -318.718064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.718064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.718064 (E_RNA) where: Base-Base interactions energy: -218.204 where: short stacking energy: -99.850 Base-Backbone interact. energy: -0.009 local terms energy: -100.504706 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -15.982 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: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -303.060956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.060956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.060956 (E_RNA) where: Base-Base interactions energy: -200.550 where: short stacking energy: -87.999 Base-Backbone interact. energy: -0.120 local terms energy: -102.391281 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -21.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -267.608312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.608312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.608312 (E_RNA) where: Base-Base interactions energy: -188.489 where: short stacking energy: -71.622 Base-Backbone interact. energy: 0.039 local terms energy: -79.158360 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -20.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -242.909332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.909332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.909332 (E_RNA) where: Base-Base interactions energy: -167.891 where: short stacking energy: -71.266 Base-Backbone interact. energy: -0.700 local terms energy: -74.318306 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -3.231 tors. eta vs tors. theta energy: -14.260 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: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -223.757410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.757410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.757410 (E_RNA) where: Base-Base interactions energy: -145.045 where: short stacking energy: -69.144 Base-Backbone interact. energy: -0.246 local terms energy: -78.466353 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -19.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -111.704894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.704894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.704894 (E_RNA) where: Base-Base interactions energy: -36.645 where: short stacking energy: -36.645 Base-Backbone interact. energy: -0.167 local terms energy: -74.893350 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -8.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -103.596520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.596520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.596520 (E_RNA) where: Base-Base interactions energy: -48.895 where: short stacking energy: -39.479 Base-Backbone interact. energy: -0.307 local terms energy: -54.394020 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -4.122 tors. eta vs tors. theta energy: 0.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -158.255002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.255002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.255002 (E_RNA) where: Base-Base interactions energy: -94.563 where: short stacking energy: -46.274 Base-Backbone interact. energy: -0.538 local terms energy: -63.154049 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -10.588 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -6.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -324.480382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.480382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.480382 (E_RNA) where: Base-Base interactions energy: -216.040 where: short stacking energy: -98.059 Base-Backbone interact. energy: -0.702 local terms energy: -107.738199 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -314.562798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.562798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.562798 (E_RNA) where: Base-Base interactions energy: -213.087 where: short stacking energy: -95.607 Base-Backbone interact. energy: -0.029 local terms energy: -101.446545 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -26.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -311.133332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.133332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.133332 (E_RNA) where: Base-Base interactions energy: -205.337 where: short stacking energy: -93.484 Base-Backbone interact. energy: -1.915 local terms energy: -103.880861 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -27.893 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: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -308.916938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.916938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.916938 (E_RNA) where: Base-Base interactions energy: -208.182 where: short stacking energy: -94.881 Base-Backbone interact. energy: -1.103 local terms energy: -99.631548 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -24.138 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: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -282.292610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.292610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.292610 (E_RNA) where: Base-Base interactions energy: -188.728 where: short stacking energy: -89.284 Base-Backbone interact. energy: 0.677 local terms energy: -94.240880 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -29.171 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: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -264.636855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.636855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.636855 (E_RNA) where: Base-Base interactions energy: -178.898 where: short stacking energy: -67.726 Base-Backbone interact. energy: -0.422 local terms energy: -85.316792 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -20.650 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: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -237.227502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.227502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.227502 (E_RNA) where: Base-Base interactions energy: -154.159 where: short stacking energy: -74.504 Base-Backbone interact. energy: -0.057 local terms energy: -83.012019 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -18.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -108.435000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.435000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.435000 (E_RNA) where: Base-Base interactions energy: -44.944 where: short stacking energy: -38.709 Base-Backbone interact. energy: -0.454 local terms energy: -63.037649 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -2.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -95.220286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.220286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.220286 (E_RNA) where: Base-Base interactions energy: -35.408 where: short stacking energy: -27.385 Base-Backbone interact. energy: 1.063 local terms energy: -60.875455 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -1.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -134.751850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.751850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.751850 (E_RNA) where: Base-Base interactions energy: -76.461 where: short stacking energy: -38.330 Base-Backbone interact. energy: -0.145 local terms energy: -58.145737 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -10.411 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -4.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -324.897263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.897263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.897263 (E_RNA) where: Base-Base interactions energy: -220.728 where: short stacking energy: -96.393 Base-Backbone interact. energy: -0.967 local terms energy: -103.202264 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -28.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -322.957323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.957323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.957323 (E_RNA) where: Base-Base interactions energy: -215.181 where: short stacking energy: -99.966 Base-Backbone interact. energy: -0.001 local terms energy: -107.774926 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -28.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -326.685457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.685457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.685457 (E_RNA) where: Base-Base interactions energy: -216.448 where: short stacking energy: -95.297 Base-Backbone interact. energy: -0.800 local terms energy: -109.436858 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -30.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -302.690377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.690377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.690377 (E_RNA) where: Base-Base interactions energy: -202.087 where: short stacking energy: -90.911 Base-Backbone interact. energy: -0.101 local terms energy: -100.502389 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -27.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -281.507974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.507974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.507974 (E_RNA) where: Base-Base interactions energy: -176.811 where: short stacking energy: -82.045 Base-Backbone interact. energy: -0.491 local terms energy: -104.206658 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -26.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -280.664318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.664318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.664318 (E_RNA) where: Base-Base interactions energy: -191.664 where: short stacking energy: -82.657 Base-Backbone interact. energy: -0.232 local terms energy: -88.767838 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -19.963 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: 68 Temperature: 1.200000 Total energy: -246.378217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.378217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.378217 (E_RNA) where: Base-Base interactions energy: -157.925 where: short stacking energy: -74.660 Base-Backbone interact. energy: -0.637 local terms energy: -87.816771 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -21.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -120.227992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.227992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.227992 (E_RNA) where: Base-Base interactions energy: -51.399 where: short stacking energy: -41.864 Base-Backbone interact. energy: 0.640 local terms energy: -69.469038 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -13.592 flat angles P-C4'-P energy: -8.363 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: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -119.190118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.190118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.190118 (E_RNA) where: Base-Base interactions energy: -61.758 where: short stacking energy: -26.166 Base-Backbone interact. energy: 0.684 local terms energy: -58.115534 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -11.854 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -5.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -90.489009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.489009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.489009 (E_RNA) where: Base-Base interactions energy: -29.358 where: short stacking energy: -24.834 Base-Backbone interact. energy: -0.423 local terms energy: -60.708190 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: 2.164 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: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -332.938414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.938414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.938414 (E_RNA) where: Base-Base interactions energy: -228.003 where: short stacking energy: -108.062 Base-Backbone interact. energy: -0.080 local terms energy: -104.855495 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -30.394 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: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -317.258735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.258735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.258735 (E_RNA) where: Base-Base interactions energy: -221.748 where: short stacking energy: -89.710 Base-Backbone interact. energy: -0.489 local terms energy: -95.021450 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -315.060531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.060531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.060531 (E_RNA) where: Base-Base interactions energy: -215.502 where: short stacking energy: -93.726 Base-Backbone interact. energy: -0.010 local terms energy: -99.548543 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -27.932 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: 69 Temperature: 1.050000 Total energy: -300.829543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.829543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.829543 (E_RNA) where: Base-Base interactions energy: -203.932 where: short stacking energy: -92.627 Base-Backbone interact. energy: -0.005 local terms energy: -96.892530 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -26.092 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: 69 Temperature: 1.100000 Total energy: -263.031254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.031254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.031254 (E_RNA) where: Base-Base interactions energy: -167.788 where: short stacking energy: -84.074 Base-Backbone interact. energy: -0.001 local terms energy: -95.242369 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -23.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -275.315518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.315518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.315518 (E_RNA) where: Base-Base interactions energy: -189.501 where: short stacking energy: -82.327 Base-Backbone interact. energy: -0.163 local terms energy: -85.651972 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -3.124 tors. eta vs tors. theta energy: -24.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -224.728034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.728034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.728034 (E_RNA) where: Base-Base interactions energy: -138.046 where: short stacking energy: -68.768 Base-Backbone interact. energy: 0.193 local terms energy: -86.874775 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -17.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -125.199497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.199497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.199497 (E_RNA) where: Base-Base interactions energy: -57.630 where: short stacking energy: -37.495 Base-Backbone interact. energy: -0.116 local terms energy: -67.453891 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -14.888 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: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -107.021506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.021506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.021506 (E_RNA) where: Base-Base interactions energy: -48.415 where: short stacking energy: -21.597 Base-Backbone interact. energy: -0.166 local terms energy: -58.440318 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -6.129 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: 1.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -106.616409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.616409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.616409 (E_RNA) where: Base-Base interactions energy: -43.702 where: short stacking energy: -34.331 Base-Backbone interact. energy: -0.711 local terms energy: -62.203434 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: 3.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -324.737925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.737925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.737925 (E_RNA) where: Base-Base interactions energy: -216.074 where: short stacking energy: -102.356 Base-Backbone interact. energy: -0.140 local terms energy: -108.523700 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -30.789 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: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -317.438519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.438519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.438519 (E_RNA) where: Base-Base interactions energy: -217.928 where: short stacking energy: -95.835 Base-Backbone interact. energy: -0.041 local terms energy: -99.469633 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -28.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -315.679923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.679923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.679923 (E_RNA) where: Base-Base interactions energy: -219.236 where: short stacking energy: -96.716 Base-Backbone interact. energy: -0.236 local terms energy: -96.208222 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -301.788901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.788901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.788901 (E_RNA) where: Base-Base interactions energy: -207.320 where: short stacking energy: -90.108 Base-Backbone interact. energy: -0.044 local terms energy: -94.424323 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -25.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -280.078300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.078300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.078300 (E_RNA) where: Base-Base interactions energy: -183.314 where: short stacking energy: -72.381 Base-Backbone interact. energy: -0.137 local terms energy: -96.627348 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -23.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -274.446534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.446534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.446534 (E_RNA) where: Base-Base interactions energy: -188.602 where: short stacking energy: -71.265 Base-Backbone interact. energy: -0.127 local terms energy: -85.717355 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -19.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -225.000331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.000331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.000331 (E_RNA) where: Base-Base interactions energy: -142.013 where: short stacking energy: -62.780 Base-Backbone interact. energy: -0.138 local terms energy: -82.849044 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -15.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -104.989508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.989508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.989508 (E_RNA) where: Base-Base interactions energy: -35.134 where: short stacking energy: -30.911 Base-Backbone interact. energy: 0.899 local terms energy: -70.754502 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -11.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -106.373214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.373214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.373214 (E_RNA) where: Base-Base interactions energy: -39.410 where: short stacking energy: -37.885 Base-Backbone interact. energy: -0.725 local terms energy: -66.238830 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -6.496 tors. eta vs tors. theta energy: -5.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -107.304576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.304576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.304576 (E_RNA) where: Base-Base interactions energy: -43.294 where: short stacking energy: -40.064 Base-Backbone interact. energy: -1.963 local terms energy: -62.046964 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -2.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -325.915449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.915449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.915449 (E_RNA) where: Base-Base interactions energy: -224.589 where: short stacking energy: -102.349 Base-Backbone interact. energy: -0.610 local terms energy: -100.716270 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -30.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -331.090336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.090336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.090336 (E_RNA) where: Base-Base interactions energy: -220.107 where: short stacking energy: -103.824 Base-Backbone interact. energy: -0.890 local terms energy: -110.093413 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -29.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -305.862089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.862089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.862089 (E_RNA) where: Base-Base interactions energy: -203.579 where: short stacking energy: -94.305 Base-Backbone interact. energy: -0.256 local terms energy: -102.026852 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -29.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -314.624715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.624715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.624715 (E_RNA) where: Base-Base interactions energy: -224.461 where: short stacking energy: -99.774 Base-Backbone interact. energy: -0.017 local terms energy: -90.146848 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -26.931 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: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -263.899552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.899552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.899552 (E_RNA) where: Base-Base interactions energy: -175.348 where: short stacking energy: -78.354 Base-Backbone interact. energy: 3.148 local terms energy: -91.699571 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -20.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -265.254262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.254262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.254262 (E_RNA) where: Base-Base interactions energy: -180.493 where: short stacking energy: -70.972 Base-Backbone interact. energy: -0.148 local terms energy: -84.612660 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -19.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -235.066245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.066245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.066245 (E_RNA) where: Base-Base interactions energy: -147.601 where: short stacking energy: -67.026 Base-Backbone interact. energy: -0.032 local terms energy: -87.432691 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -19.340 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: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -115.942344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.942344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.942344 (E_RNA) where: Base-Base interactions energy: -47.292 where: short stacking energy: -46.910 Base-Backbone interact. energy: -0.900 local terms energy: -67.750497 where: bonds (distance) C4'-P energy: -10.837 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -8.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -106.727904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.727904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.727904 (E_RNA) where: Base-Base interactions energy: -35.566 where: short stacking energy: -35.566 Base-Backbone interact. energy: -0.195 local terms energy: -70.967040 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -0.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -97.826676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.826676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.826676 (E_RNA) where: Base-Base interactions energy: -35.690 where: short stacking energy: -35.358 Base-Backbone interact. energy: 0.226 local terms energy: -62.362684 where: bonds (distance) C4'-P energy: -7.022 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -5.659 tors. eta vs tors. theta energy: -7.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -329.130935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.130935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.130935 (E_RNA) where: Base-Base interactions energy: -229.097 where: short stacking energy: -95.367 Base-Backbone interact. energy: 0.000 local terms energy: -100.034153 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -26.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -326.219371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.219371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.219371 (E_RNA) where: Base-Base interactions energy: -218.048 where: short stacking energy: -92.755 Base-Backbone interact. energy: -1.338 local terms energy: -106.832559 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -29.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -312.232212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.232212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.232212 (E_RNA) where: Base-Base interactions energy: -212.486 where: short stacking energy: -98.244 Base-Backbone interact. energy: -0.284 local terms energy: -99.461972 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -29.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -305.593669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.593669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.593669 (E_RNA) where: Base-Base interactions energy: -201.678 where: short stacking energy: -91.298 Base-Backbone interact. energy: -0.008 local terms energy: -103.908525 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -27.366 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: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -274.191887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.191887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.191887 (E_RNA) where: Base-Base interactions energy: -179.889 where: short stacking energy: -73.980 Base-Backbone interact. energy: -1.787 local terms energy: -92.515818 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -19.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -273.548705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.548705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.548705 (E_RNA) where: Base-Base interactions energy: -189.250 where: short stacking energy: -74.830 Base-Backbone interact. energy: -0.096 local terms energy: -84.202309 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -15.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -249.450165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.450165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.450165 (E_RNA) where: Base-Base interactions energy: -165.880 where: short stacking energy: -72.959 Base-Backbone interact. energy: 0.648 local terms energy: -84.218181 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -16.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -139.758971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.758971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.758971 (E_RNA) where: Base-Base interactions energy: -69.994 where: short stacking energy: -51.612 Base-Backbone interact. energy: 0.482 local terms energy: -70.246418 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -10.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -102.609513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.609513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.609513 (E_RNA) where: Base-Base interactions energy: -38.088 where: short stacking energy: -34.698 Base-Backbone interact. energy: -0.370 local terms energy: -64.151060 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -6.960 tors. eta vs tors. theta energy: -1.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -104.951579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.951579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.951579 (E_RNA) where: Base-Base interactions energy: -36.707 where: short stacking energy: -31.364 Base-Backbone interact. energy: 0.888 local terms energy: -69.131786 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -5.815 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: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -326.529348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.529348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.529348 (E_RNA) where: Base-Base interactions energy: -216.306 where: short stacking energy: -92.804 Base-Backbone interact. energy: -0.652 local terms energy: -109.571260 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -29.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -321.363913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.363913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.363913 (E_RNA) where: Base-Base interactions energy: -211.393 where: short stacking energy: -97.156 Base-Backbone interact. energy: -0.065 local terms energy: -109.906257 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -29.024 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: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -315.131936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.131936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.131936 (E_RNA) where: Base-Base interactions energy: -212.869 where: short stacking energy: -91.254 Base-Backbone interact. energy: -0.443 local terms energy: -101.820223 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -30.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -296.475134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.475134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.475134 (E_RNA) where: Base-Base interactions energy: -202.967 where: short stacking energy: -89.220 Base-Backbone interact. energy: -0.473 local terms energy: -93.035410 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -26.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -301.711839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.711839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.711839 (E_RNA) where: Base-Base interactions energy: -204.978 where: short stacking energy: -93.491 Base-Backbone interact. energy: -0.096 local terms energy: -96.637460 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -25.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -265.618904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.618904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.618904 (E_RNA) where: Base-Base interactions energy: -182.257 where: short stacking energy: -69.139 Base-Backbone interact. energy: -0.031 local terms energy: -83.330495 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -18.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -239.204643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.204643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.204643 (E_RNA) where: Base-Base interactions energy: -169.547 where: short stacking energy: -79.184 Base-Backbone interact. energy: 1.622 local terms energy: -71.279333 where: bonds (distance) C4'-P energy: -8.973 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -19.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -116.068587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.068587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.068587 (E_RNA) where: Base-Base interactions energy: -49.170 where: short stacking energy: -44.802 Base-Backbone interact. energy: -0.538 local terms energy: -66.360328 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -8.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -100.661018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.661018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.661018 (E_RNA) where: Base-Base interactions energy: -38.066 where: short stacking energy: -35.653 Base-Backbone interact. energy: -0.463 local terms energy: -62.132469 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -5.979 tors. eta vs tors. theta energy: -3.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -88.336412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.336412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.336412 (E_RNA) where: Base-Base interactions energy: -21.167 where: short stacking energy: -20.900 Base-Backbone interact. energy: -0.847 local terms energy: -66.322243 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -10.538 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: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -322.426862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.426862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.426862 (E_RNA) where: Base-Base interactions energy: -227.368 where: short stacking energy: -98.789 Base-Backbone interact. energy: -0.281 local terms energy: -94.777084 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -27.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -322.261745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.261745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.261745 (E_RNA) where: Base-Base interactions energy: -215.490 where: short stacking energy: -99.285 Base-Backbone interact. energy: -0.275 local terms energy: -106.497002 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -31.630 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: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -318.040348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.040348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.040348 (E_RNA) where: Base-Base interactions energy: -212.612 where: short stacking energy: -93.865 Base-Backbone interact. energy: -0.707 local terms energy: -104.721510 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -26.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -286.108136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.108136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.108136 (E_RNA) where: Base-Base interactions energy: -194.571 where: short stacking energy: -82.069 Base-Backbone interact. energy: -0.038 local terms energy: -91.499117 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -23.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -285.136589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.136589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.136589 (E_RNA) where: Base-Base interactions energy: -195.208 where: short stacking energy: -93.668 Base-Backbone interact. energy: -0.333 local terms energy: -89.594727 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -10.781 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -273.644677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.644677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.644677 (E_RNA) where: Base-Base interactions energy: -182.803 where: short stacking energy: -74.133 Base-Backbone interact. energy: -0.117 local terms energy: -90.725251 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -21.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -213.199838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.199838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.199838 (E_RNA) where: Base-Base interactions energy: -143.682 where: short stacking energy: -66.000 Base-Backbone interact. energy: 0.075 local terms energy: -69.592538 where: bonds (distance) C4'-P energy: -10.814 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -14.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -109.235119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.235119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.235119 (E_RNA) where: Base-Base interactions energy: -42.798 where: short stacking energy: -39.144 Base-Backbone interact. energy: -0.275 local terms energy: -66.161696 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -2.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -100.312333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.312333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.312333 (E_RNA) where: Base-Base interactions energy: -41.472 where: short stacking energy: -32.550 Base-Backbone interact. energy: 0.442 local terms energy: -59.282472 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -4.860 tors. eta vs tors. theta energy: -4.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -94.018377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.018377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.018377 (E_RNA) where: Base-Base interactions energy: -45.195 where: short stacking energy: -27.351 Base-Backbone interact. energy: 0.916 local terms energy: -49.738803 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: 6.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -327.635281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.635281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.635281 (E_RNA) where: Base-Base interactions energy: -220.483 where: short stacking energy: -101.644 Base-Backbone interact. energy: -1.391 local terms energy: -105.762148 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -29.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -315.057121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.057121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.057121 (E_RNA) where: Base-Base interactions energy: -213.789 where: short stacking energy: -96.667 Base-Backbone interact. energy: -0.002 local terms energy: -101.266658 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -28.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -317.103168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.103168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.103168 (E_RNA) where: Base-Base interactions energy: -212.869 where: short stacking energy: -102.555 Base-Backbone interact. energy: -1.030 local terms energy: -103.204704 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -30.362 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: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -283.904630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.904630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.904630 (E_RNA) where: Base-Base interactions energy: -190.739 where: short stacking energy: -82.837 Base-Backbone interact. energy: -0.530 local terms energy: -92.635634 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -271.820878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.820878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.820878 (E_RNA) where: Base-Base interactions energy: -183.719 where: short stacking energy: -76.590 Base-Backbone interact. energy: -0.959 local terms energy: -87.143650 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -17.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -244.035684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.035684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.035684 (E_RNA) where: Base-Base interactions energy: -153.991 where: short stacking energy: -71.821 Base-Backbone interact. energy: -0.335 local terms energy: -89.709337 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -20.200 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: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -248.346375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.346375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.346375 (E_RNA) where: Base-Base interactions energy: -183.436 where: short stacking energy: -65.449 Base-Backbone interact. energy: 5.069 local terms energy: -69.979180 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -11.443 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -11.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -112.897485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.897485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.897485 (E_RNA) where: Base-Base interactions energy: -60.408 where: short stacking energy: -23.830 Base-Backbone interact. energy: -0.631 local terms energy: -51.858297 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -5.751 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -7.585 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: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -99.274542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.274542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.274542 (E_RNA) where: Base-Base interactions energy: -30.335 where: short stacking energy: -29.663 Base-Backbone interact. energy: -0.510 local terms energy: -68.429402 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -10.465 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -5.645 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: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -93.584503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.584503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.584503 (E_RNA) where: Base-Base interactions energy: -40.442 where: short stacking energy: -36.307 Base-Backbone interact. energy: -0.909 local terms energy: -52.233246 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: 0.350 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: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -327.493677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.493677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.493677 (E_RNA) where: Base-Base interactions energy: -219.309 where: short stacking energy: -101.303 Base-Backbone interact. energy: -2.305 local terms energy: -105.879944 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -32.343 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: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -318.530831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.530831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.530831 (E_RNA) where: Base-Base interactions energy: -213.803 where: short stacking energy: -96.723 Base-Backbone interact. energy: -0.328 local terms energy: -104.399406 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -30.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -315.279676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.279676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.279676 (E_RNA) where: Base-Base interactions energy: -212.199 where: short stacking energy: -86.910 Base-Backbone interact. energy: -0.028 local terms energy: -103.052670 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -28.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -286.078012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.078012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.078012 (E_RNA) where: Base-Base interactions energy: -188.168 where: short stacking energy: -78.519 Base-Backbone interact. energy: -0.198 local terms energy: -97.711972 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -27.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -259.633790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.633790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.633790 (E_RNA) where: Base-Base interactions energy: -167.832 where: short stacking energy: -74.720 Base-Backbone interact. energy: -1.544 local terms energy: -90.257768 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -19.379 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: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -258.710138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.710138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.710138 (E_RNA) where: Base-Base interactions energy: -171.849 where: short stacking energy: -75.593 Base-Backbone interact. energy: -0.744 local terms energy: -86.117211 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -20.398 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: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -260.242401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.242401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.242401 (E_RNA) where: Base-Base interactions energy: -180.927 where: short stacking energy: -65.395 Base-Backbone interact. energy: -0.091 local terms energy: -79.224869 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -10.109 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -22.590 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: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -108.429373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.429373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.429373 (E_RNA) where: Base-Base interactions energy: -39.925 where: short stacking energy: -36.917 Base-Backbone interact. energy: -0.170 local terms energy: -68.334369 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -4.856 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: 76 Temperature: 1.300000 Total energy: -113.653885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.653885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.653885 (E_RNA) where: Base-Base interactions energy: -49.274 where: short stacking energy: -37.107 Base-Backbone interact. energy: 0.802 local terms energy: -65.182458 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -4.600 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -5.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -112.669843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.669843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.669843 (E_RNA) where: Base-Base interactions energy: -45.939 where: short stacking energy: -42.589 Base-Backbone interact. energy: -0.249 local terms energy: -66.482131 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -7.508 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: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -325.706730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.706730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.706730 (E_RNA) where: Base-Base interactions energy: -221.049 where: short stacking energy: -100.585 Base-Backbone interact. energy: 0.041 local terms energy: -104.698051 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -16.179 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: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -326.794263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.794263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.794263 (E_RNA) where: Base-Base interactions energy: -220.908 where: short stacking energy: -102.980 Base-Backbone interact. energy: -1.356 local terms energy: -104.530434 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -31.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -319.919615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.919615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.919615 (E_RNA) where: Base-Base interactions energy: -214.687 where: short stacking energy: -99.555 Base-Backbone interact. energy: -0.012 local terms energy: -105.220523 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -306.280980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.280980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.280980 (E_RNA) where: Base-Base interactions energy: -205.345 where: short stacking energy: -91.064 Base-Backbone interact. energy: -0.475 local terms energy: -100.461311 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -30.132 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: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -258.596656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.596656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.596656 (E_RNA) where: Base-Base interactions energy: -166.854 where: short stacking energy: -78.312 Base-Backbone interact. energy: -0.933 local terms energy: -90.810386 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -20.900 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: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -259.230144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.230144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.230144 (E_RNA) where: Base-Base interactions energy: -175.849 where: short stacking energy: -69.810 Base-Backbone interact. energy: -0.398 local terms energy: -82.983097 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -24.723 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: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -256.403863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.403863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.403863 (E_RNA) where: Base-Base interactions energy: -173.745 where: short stacking energy: -68.818 Base-Backbone interact. energy: -2.225 local terms energy: -80.433584 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -14.245 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -19.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -109.708729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.708729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.708729 (E_RNA) where: Base-Base interactions energy: -39.429 where: short stacking energy: -39.429 Base-Backbone interact. energy: -0.267 local terms energy: -70.012527 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -4.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -97.305859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.305859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.305859 (E_RNA) where: Base-Base interactions energy: -32.842 where: short stacking energy: -12.965 Base-Backbone interact. energy: -2.269 local terms energy: -62.194783 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: 4.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -119.412631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.412631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.412631 (E_RNA) where: Base-Base interactions energy: -61.442 where: short stacking energy: -42.451 Base-Backbone interact. energy: -0.376 local terms energy: -57.595458 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -2.831 tors. eta vs tors. theta energy: -4.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -326.155297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.155297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.155297 (E_RNA) where: Base-Base interactions energy: -220.677 where: short stacking energy: -105.260 Base-Backbone interact. energy: -0.001 local terms energy: -105.477465 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -28.227 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: 78 Temperature: 0.950000 Total energy: -326.625887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.625887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.625887 (E_RNA) where: Base-Base interactions energy: -224.426 where: short stacking energy: -97.166 Base-Backbone interact. energy: -0.032 local terms energy: -102.168104 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -14.992 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: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -314.520001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.520001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.520001 (E_RNA) where: Base-Base interactions energy: -216.452 where: short stacking energy: -97.448 Base-Backbone interact. energy: -0.171 local terms energy: -97.896662 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -28.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -305.545848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.545848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.545848 (E_RNA) where: Base-Base interactions energy: -204.193 where: short stacking energy: -88.291 Base-Backbone interact. energy: -0.005 local terms energy: -101.347628 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -27.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -268.670201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.670201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.670201 (E_RNA) where: Base-Base interactions energy: -174.187 where: short stacking energy: -69.007 Base-Backbone interact. energy: -1.319 local terms energy: -93.164050 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -21.010 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: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -237.758494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.758494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.758494 (E_RNA) where: Base-Base interactions energy: -156.467 where: short stacking energy: -76.778 Base-Backbone interact. energy: -0.199 local terms energy: -81.093153 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -11.911 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -268.306891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.306891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.306891 (E_RNA) where: Base-Base interactions energy: -183.438 where: short stacking energy: -77.104 Base-Backbone interact. energy: 0.707 local terms energy: -85.575611 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -22.000 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: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -109.533368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.533368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.533368 (E_RNA) where: Base-Base interactions energy: -44.045 where: short stacking energy: -44.045 Base-Backbone interact. energy: -0.083 local terms energy: -65.404946 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -6.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -126.742231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.742231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.742231 (E_RNA) where: Base-Base interactions energy: -66.214 where: short stacking energy: -41.270 Base-Backbone interact. energy: -1.233 local terms energy: -59.295409 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -11.046 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -6.783 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: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -104.254805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.254805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.254805 (E_RNA) where: Base-Base interactions energy: -34.707 where: short stacking energy: -33.430 Base-Backbone interact. energy: -0.328 local terms energy: -69.219560 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -10.844 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -9.079 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: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -328.573960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.573960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.573960 (E_RNA) where: Base-Base interactions energy: -222.516 where: short stacking energy: -107.639 Base-Backbone interact. energy: -0.415 local terms energy: -105.642300 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -33.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -316.696379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.696379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.696379 (E_RNA) where: Base-Base interactions energy: -217.290 where: short stacking energy: -93.936 Base-Backbone interact. energy: -0.001 local terms energy: -99.405986 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -29.825 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: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -315.038729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.038729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.038729 (E_RNA) where: Base-Base interactions energy: -216.371 where: short stacking energy: -96.593 Base-Backbone interact. energy: -2.113 local terms energy: -96.554540 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -29.802 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: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -292.611571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.611571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.611571 (E_RNA) where: Base-Base interactions energy: -198.434 where: short stacking energy: -86.522 Base-Backbone interact. energy: -0.840 local terms energy: -93.337260 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -26.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -305.703075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.703075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.703075 (E_RNA) where: Base-Base interactions energy: -202.118 where: short stacking energy: -87.943 Base-Backbone interact. energy: -0.662 local terms energy: -102.923710 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -29.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -274.580890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.580890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.580890 (E_RNA) where: Base-Base interactions energy: -195.011 where: short stacking energy: -81.645 Base-Backbone interact. energy: -0.138 local terms energy: -79.432084 where: bonds (distance) C4'-P energy: -10.923 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -17.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -234.158468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.158468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.158468 (E_RNA) where: Base-Base interactions energy: -148.603 where: short stacking energy: -71.376 Base-Backbone interact. energy: -0.009 local terms energy: -85.547373 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -27.347 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: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -109.159951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.159951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.159951 (E_RNA) where: Base-Base interactions energy: -43.996 where: short stacking energy: -30.831 Base-Backbone interact. energy: -0.137 local terms energy: -65.027878 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: 1.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -110.052554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.052554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.052554 (E_RNA) where: Base-Base interactions energy: -37.671 where: short stacking energy: -34.142 Base-Backbone interact. energy: -0.104 local terms energy: -72.277565 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -6.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -99.171133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.171133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.171133 (E_RNA) where: Base-Base interactions energy: -32.534 where: short stacking energy: -27.822 Base-Backbone interact. energy: -0.036 local terms energy: -66.601149 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -6.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -329.185914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.185914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.185914 (E_RNA) where: Base-Base interactions energy: -224.072 where: short stacking energy: -105.546 Base-Backbone interact. energy: -0.742 local terms energy: -104.371071 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -11.113 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: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -326.496996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.496996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.496996 (E_RNA) where: Base-Base interactions energy: -219.344 where: short stacking energy: -104.233 Base-Backbone interact. energy: -0.873 local terms energy: -106.279505 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -30.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -299.259425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.259425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.259425 (E_RNA) where: Base-Base interactions energy: -195.755 where: short stacking energy: -84.998 Base-Backbone interact. energy: -0.868 local terms energy: -102.636704 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -26.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -302.832137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.832137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.832137 (E_RNA) where: Base-Base interactions energy: -199.479 where: short stacking energy: -91.442 Base-Backbone interact. energy: -0.030 local terms energy: -103.322924 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -27.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -307.205864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.205864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.205864 (E_RNA) where: Base-Base interactions energy: -210.195 where: short stacking energy: -92.357 Base-Backbone interact. energy: -0.511 local terms energy: -96.500067 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -27.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -258.973935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.973935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.973935 (E_RNA) where: Base-Base interactions energy: -175.053 where: short stacking energy: -77.144 Base-Backbone interact. energy: -0.374 local terms energy: -83.546898 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -17.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -120.090553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.090553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.090553 (E_RNA) where: Base-Base interactions energy: -60.649 where: short stacking energy: -38.295 Base-Backbone interact. energy: -0.387 local terms energy: -59.054417 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -11.908 flat angles P-C4'-P energy: -4.909 tors. eta vs tors. theta energy: -6.219 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: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -245.216983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.216983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.216983 (E_RNA) where: Base-Base interactions energy: -152.737 where: short stacking energy: -69.092 Base-Backbone interact. energy: -0.664 local terms energy: -91.815682 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -20.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -100.207775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.207775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.207775 (E_RNA) where: Base-Base interactions energy: -42.539 where: short stacking energy: -39.900 Base-Backbone interact. energy: -0.311 local terms energy: -57.358406 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: 0.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -99.909340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.909340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.909340 (E_RNA) where: Base-Base interactions energy: -44.291 where: short stacking energy: -42.084 Base-Backbone interact. energy: -0.290 local terms energy: -55.329142 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -5.487 tors. eta vs tors. theta energy: 1.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -333.344161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.344161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.344161 (E_RNA) where: Base-Base interactions energy: -217.312 where: short stacking energy: -101.601 Base-Backbone interact. energy: -2.128 local terms energy: -113.904100 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -33.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -314.613518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.613518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.613518 (E_RNA) where: Base-Base interactions energy: -213.221 where: short stacking energy: -97.121 Base-Backbone interact. energy: 1.159 local terms energy: -102.551166 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -28.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -295.790009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.790009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.790009 (E_RNA) where: Base-Base interactions energy: -199.885 where: short stacking energy: -85.658 Base-Backbone interact. energy: -0.035 local terms energy: -95.870362 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -29.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -322.565712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.565712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.565712 (E_RNA) where: Base-Base interactions energy: -215.737 where: short stacking energy: -96.896 Base-Backbone interact. energy: -1.690 local terms energy: -105.138821 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -29.674 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: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -299.182015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.182015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.182015 (E_RNA) where: Base-Base interactions energy: -193.007 where: short stacking energy: -82.288 Base-Backbone interact. energy: -1.318 local terms energy: -104.857938 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -215.604815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.604815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.604815 (E_RNA) where: Base-Base interactions energy: -140.962 where: short stacking energy: -67.817 Base-Backbone interact. energy: -0.092 local terms energy: -74.550728 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -13.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -107.209130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.209130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.209130 (E_RNA) where: Base-Base interactions energy: -45.979 where: short stacking energy: -38.860 Base-Backbone interact. energy: 0.120 local terms energy: -61.350445 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -12.657 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -4.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -231.551735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.551735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.551735 (E_RNA) where: Base-Base interactions energy: -139.178 where: short stacking energy: -79.160 Base-Backbone interact. energy: -0.067 local terms energy: -92.306815 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -23.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -105.511080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.511080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.511080 (E_RNA) where: Base-Base interactions energy: -39.941 where: short stacking energy: -39.941 Base-Backbone interact. energy: -0.223 local terms energy: -65.346948 where: bonds (distance) C4'-P energy: -12.382 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -7.563 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: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -99.162942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.162942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.162942 (E_RNA) where: Base-Base interactions energy: -40.887 where: short stacking energy: -27.336 Base-Backbone interact. energy: -0.065 local terms energy: -58.211222 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: 0.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -318.959562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.959562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.959562 (E_RNA) where: Base-Base interactions energy: -211.876 where: short stacking energy: -98.500 Base-Backbone interact. energy: -0.224 local terms energy: -106.859441 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -28.721 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: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -316.311942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.311942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.311942 (E_RNA) where: Base-Base interactions energy: -213.571 where: short stacking energy: -87.639 Base-Backbone interact. energy: 0.573 local terms energy: -103.314678 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -25.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -310.282271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.282271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.282271 (E_RNA) where: Base-Base interactions energy: -214.429 where: short stacking energy: -95.492 Base-Backbone interact. energy: -0.141 local terms energy: -95.711939 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -24.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -300.906967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.906967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.906967 (E_RNA) where: Base-Base interactions energy: -195.904 where: short stacking energy: -79.807 Base-Backbone interact. energy: -1.040 local terms energy: -103.963061 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -27.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -292.160076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.160076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.160076 (E_RNA) where: Base-Base interactions energy: -196.190 where: short stacking energy: -92.102 Base-Backbone interact. energy: 0.376 local terms energy: -96.346696 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -24.803 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: 82 Temperature: 1.150000 Total energy: -223.099642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.099642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.099642 (E_RNA) where: Base-Base interactions energy: -135.545 where: short stacking energy: -63.941 Base-Backbone interact. energy: -0.081 local terms energy: -87.473285 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -19.104 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: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -229.817542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.817542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.817542 (E_RNA) where: Base-Base interactions energy: -148.208 where: short stacking energy: -74.875 Base-Backbone interact. energy: -0.008 local terms energy: -81.601142 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -16.818 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: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -101.301673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.301673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.301673 (E_RNA) where: Base-Base interactions energy: -33.084 where: short stacking energy: -29.381 Base-Backbone interact. energy: -0.124 local terms energy: -68.093782 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -2.026 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: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -102.362715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.362715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.362715 (E_RNA) where: Base-Base interactions energy: -42.253 where: short stacking energy: -34.001 Base-Backbone interact. energy: 4.704 local terms energy: -64.813040 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -2.689 tors. eta vs tors. theta energy: -4.348 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: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -92.918129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.918129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.918129 (E_RNA) where: Base-Base interactions energy: -31.315 where: short stacking energy: -23.359 Base-Backbone interact. energy: -0.427 local terms energy: -61.175663 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -8.206 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) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -317.934851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.934851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.934851 (E_RNA) where: Base-Base interactions energy: -212.179 where: short stacking energy: -100.114 Base-Backbone interact. energy: -1.254 local terms energy: -104.502010 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -28.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -318.146236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.146236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.146236 (E_RNA) where: Base-Base interactions energy: -215.145 where: short stacking energy: -95.204 Base-Backbone interact. energy: -0.004 local terms energy: -102.997685 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -30.589 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: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -313.338558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.338558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.338558 (E_RNA) where: Base-Base interactions energy: -218.327 where: short stacking energy: -98.350 Base-Backbone interact. energy: -0.052 local terms energy: -94.959369 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -28.067 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: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -290.734477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.734477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.734477 (E_RNA) where: Base-Base interactions energy: -192.869 where: short stacking energy: -79.632 Base-Backbone interact. energy: -0.761 local terms energy: -97.104261 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -27.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -284.063386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.063386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.063386 (E_RNA) where: Base-Base interactions energy: -189.300 where: short stacking energy: -74.554 Base-Backbone interact. energy: 0.859 local terms energy: -95.622132 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -237.462627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.462627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.462627 (E_RNA) where: Base-Base interactions energy: -145.852 where: short stacking energy: -71.309 Base-Backbone interact. energy: -0.121 local terms energy: -91.489103 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -21.430 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: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -216.149875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.149875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.149875 (E_RNA) where: Base-Base interactions energy: -142.427 where: short stacking energy: -56.192 Base-Backbone interact. energy: -0.028 local terms energy: -73.695018 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -11.837 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -14.658 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: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -101.043333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.043333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.043333 (E_RNA) where: Base-Base interactions energy: -31.595 where: short stacking energy: -24.935 Base-Backbone interact. energy: -0.346 local terms energy: -69.102581 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -4.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -109.878655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.878655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.878655 (E_RNA) where: Base-Base interactions energy: -41.530 where: short stacking energy: -40.209 Base-Backbone interact. energy: -1.453 local terms energy: -66.895295 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -2.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -96.479300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.479300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.479300 (E_RNA) where: Base-Base interactions energy: -29.165 where: short stacking energy: -27.757 Base-Backbone interact. energy: -0.268 local terms energy: -67.045658 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -10.441 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: 84 Temperature: 0.900000 Total energy: -333.074179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.074179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.074179 (E_RNA) where: Base-Base interactions energy: -231.972 where: short stacking energy: -105.993 Base-Backbone interact. energy: -1.732 local terms energy: -99.369762 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -29.148 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: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -307.153053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.153053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.153053 (E_RNA) where: Base-Base interactions energy: -200.750 where: short stacking energy: -90.664 Base-Backbone interact. energy: 0.094 local terms energy: -106.497307 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -26.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -314.095484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.095484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.095484 (E_RNA) where: Base-Base interactions energy: -212.949 where: short stacking energy: -97.542 Base-Backbone interact. energy: 0.099 local terms energy: -101.245767 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -29.582 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: 84 Temperature: 1.050000 Total energy: -313.828044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.828044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.828044 (E_RNA) where: Base-Base interactions energy: -211.491 where: short stacking energy: -94.123 Base-Backbone interact. energy: -0.027 local terms energy: -102.310014 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -27.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -281.561897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.561897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.561897 (E_RNA) where: Base-Base interactions energy: -192.237 where: short stacking energy: -78.115 Base-Backbone interact. energy: -0.085 local terms energy: -89.240043 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -24.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -240.071053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.071053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.071053 (E_RNA) where: Base-Base interactions energy: -155.983 where: short stacking energy: -77.558 Base-Backbone interact. energy: 0.253 local terms energy: -84.340569 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -23.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -199.204290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.204290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.204290 (E_RNA) where: Base-Base interactions energy: -124.824 where: short stacking energy: -57.007 Base-Backbone interact. energy: -0.211 local terms energy: -74.169015 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -14.263 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: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -110.145840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.145840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.145840 (E_RNA) where: Base-Base interactions energy: -41.656 where: short stacking energy: -31.885 Base-Backbone interact. energy: 0.709 local terms energy: -69.199235 where: bonds (distance) C4'-P energy: -9.417 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -9.590 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: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -101.987294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.987294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.987294 (E_RNA) where: Base-Base interactions energy: -31.038 where: short stacking energy: -31.038 Base-Backbone interact. energy: -0.014 local terms energy: -70.934490 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -6.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -92.234138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.234138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.234138 (E_RNA) where: Base-Base interactions energy: -30.087 where: short stacking energy: -25.003 Base-Backbone interact. energy: -0.069 local terms energy: -62.078461 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -2.621 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: 85 Temperature: 0.900000 Total energy: -327.607462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.607462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.607462 (E_RNA) where: Base-Base interactions energy: -226.905 where: short stacking energy: -97.016 Base-Backbone interact. energy: -0.216 local terms energy: -100.486448 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -13.406 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: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -319.268383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.268383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.268383 (E_RNA) where: Base-Base interactions energy: -221.835 where: short stacking energy: -96.578 Base-Backbone interact. energy: -0.032 local terms energy: -97.401774 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -28.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -316.606571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.606571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.606571 (E_RNA) where: Base-Base interactions energy: -211.984 where: short stacking energy: -97.652 Base-Backbone interact. energy: -0.293 local terms energy: -104.329135 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -30.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -294.844100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.844100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.844100 (E_RNA) where: Base-Base interactions energy: -192.351 where: short stacking energy: -93.957 Base-Backbone interact. energy: 0.304 local terms energy: -102.797379 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -27.027 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: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -274.494161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.494161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.494161 (E_RNA) where: Base-Base interactions energy: -193.073 where: short stacking energy: -84.358 Base-Backbone interact. energy: 1.118 local terms energy: -82.539375 where: bonds (distance) C4'-P energy: -10.583 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -245.098541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.098541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.098541 (E_RNA) where: Base-Base interactions energy: -164.265 where: short stacking energy: -73.543 Base-Backbone interact. energy: -0.124 local terms energy: -80.709832 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -17.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -193.545543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.545543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.545543 (E_RNA) where: Base-Base interactions energy: -124.509 where: short stacking energy: -66.292 Base-Backbone interact. energy: -0.973 local terms energy: -68.063596 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -13.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -109.358154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.358154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.358154 (E_RNA) where: Base-Base interactions energy: -32.807 where: short stacking energy: -32.807 Base-Backbone interact. energy: -0.059 local terms energy: -76.492701 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -5.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -169.726603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.726603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.726603 (E_RNA) where: Base-Base interactions energy: -94.237 where: short stacking energy: -53.893 Base-Backbone interact. energy: -0.062 local terms energy: -75.427928 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -12.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -101.752234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.752234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.752234 (E_RNA) where: Base-Base interactions energy: -37.855 where: short stacking energy: -37.855 Base-Backbone interact. energy: 0.705 local terms energy: -64.602397 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -13.303 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -4.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -327.795814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.795814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.795814 (E_RNA) where: Base-Base interactions energy: -222.441 where: short stacking energy: -101.099 Base-Backbone interact. energy: -0.910 local terms energy: -104.444751 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -31.864 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: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -314.904169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.904169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.904169 (E_RNA) where: Base-Base interactions energy: -214.818 where: short stacking energy: -99.250 Base-Backbone interact. energy: -0.509 local terms energy: -99.577289 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -28.543 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: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -312.428502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.428502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.428502 (E_RNA) where: Base-Base interactions energy: -207.165 where: short stacking energy: -91.228 Base-Backbone interact. energy: -0.003 local terms energy: -105.260436 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -30.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -301.043994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.043994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.043994 (E_RNA) where: Base-Base interactions energy: -205.039 where: short stacking energy: -95.053 Base-Backbone interact. energy: -0.195 local terms energy: -95.810066 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -26.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -279.470204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.470204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.470204 (E_RNA) where: Base-Base interactions energy: -193.355 where: short stacking energy: -86.916 Base-Backbone interact. energy: -0.093 local terms energy: -86.022375 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -29.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -238.475088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.475088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.475088 (E_RNA) where: Base-Base interactions energy: -157.867 where: short stacking energy: -74.550 Base-Backbone interact. energy: -0.100 local terms energy: -80.508244 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -17.901 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: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -192.785664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.785664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.785664 (E_RNA) where: Base-Base interactions energy: -116.015 where: short stacking energy: -55.920 Base-Backbone interact. energy: -0.835 local terms energy: -75.936179 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -10.044 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: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -109.647375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.647375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.647375 (E_RNA) where: Base-Base interactions energy: -57.644 where: short stacking energy: -33.249 Base-Backbone interact. energy: 1.674 local terms energy: -53.677693 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: 2.746 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: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -99.437364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.437364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.437364 (E_RNA) where: Base-Base interactions energy: -33.290 where: short stacking energy: -20.861 Base-Backbone interact. energy: 0.936 local terms energy: -67.083050 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -2.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -130.207343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.207343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.207343 (E_RNA) where: Base-Base interactions energy: -68.333 where: short stacking energy: -32.437 Base-Backbone interact. energy: -0.220 local terms energy: -61.654729 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -13.769 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -15.681 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: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -330.384075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.384075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.384075 (E_RNA) where: Base-Base interactions energy: -221.757 where: short stacking energy: -101.444 Base-Backbone interact. energy: -0.495 local terms energy: -108.131430 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -32.357 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: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -318.145909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.145909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.145909 (E_RNA) where: Base-Base interactions energy: -212.744 where: short stacking energy: -97.418 Base-Backbone interact. energy: 0.424 local terms energy: -105.826403 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -310.765953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.765953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.765953 (E_RNA) where: Base-Base interactions energy: -211.620 where: short stacking energy: -96.278 Base-Backbone interact. energy: -1.098 local terms energy: -98.047591 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -31.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -289.150984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.150984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.150984 (E_RNA) where: Base-Base interactions energy: -190.557 where: short stacking energy: -81.552 Base-Backbone interact. energy: -1.209 local terms energy: -97.384507 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -26.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -299.025965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.025965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.025965 (E_RNA) where: Base-Base interactions energy: -208.241 where: short stacking energy: -89.350 Base-Backbone interact. energy: -0.635 local terms energy: -90.149268 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -13.495 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -243.523543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.523543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.523543 (E_RNA) where: Base-Base interactions energy: -157.995 where: short stacking energy: -76.722 Base-Backbone interact. energy: -0.355 local terms energy: -85.173551 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -19.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -207.310588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.310588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.310588 (E_RNA) where: Base-Base interactions energy: -123.889 where: short stacking energy: -56.188 Base-Backbone interact. energy: -0.102 local terms energy: -83.318999 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -12.918 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: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -103.460556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.460556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.460556 (E_RNA) where: Base-Base interactions energy: -38.318 where: short stacking energy: -28.251 Base-Backbone interact. energy: -0.912 local terms energy: -64.230618 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -4.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -110.567065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.567065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.567065 (E_RNA) where: Base-Base interactions energy: -40.879 where: short stacking energy: -40.803 Base-Backbone interact. energy: -0.227 local terms energy: -69.461007 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -9.640 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -7.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -122.912171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.912171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.912171 (E_RNA) where: Base-Base interactions energy: -62.601 where: short stacking energy: -32.219 Base-Backbone interact. energy: -0.511 local terms energy: -59.799365 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -10.750 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -7.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -331.244986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.244986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.244986 (E_RNA) where: Base-Base interactions energy: -223.440 where: short stacking energy: -102.754 Base-Backbone interact. energy: -1.468 local terms energy: -106.337000 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -316.364600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.364600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.364600 (E_RNA) where: Base-Base interactions energy: -208.651 where: short stacking energy: -94.183 Base-Backbone interact. energy: -1.832 local terms energy: -105.881778 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -27.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -318.904701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.904701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.904701 (E_RNA) where: Base-Base interactions energy: -213.268 where: short stacking energy: -99.540 Base-Backbone interact. energy: -0.016 local terms energy: -105.620843 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -293.757000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.757000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.757000 (E_RNA) where: Base-Base interactions energy: -199.710 where: short stacking energy: -81.721 Base-Backbone interact. energy: -0.122 local terms energy: -93.924935 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -23.960 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: 88 Temperature: 1.100000 Total energy: -309.258895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.258895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.258895 (E_RNA) where: Base-Base interactions energy: -208.461 where: short stacking energy: -94.844 Base-Backbone interact. energy: -1.018 local terms energy: -99.780359 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -27.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -231.449539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.449539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.449539 (E_RNA) where: Base-Base interactions energy: -150.896 where: short stacking energy: -77.777 Base-Backbone interact. energy: 0.094 local terms energy: -80.647570 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -11.280 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: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -229.680921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.680921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.680921 (E_RNA) where: Base-Base interactions energy: -150.067 where: short stacking energy: -58.169 Base-Backbone interact. energy: -0.870 local terms energy: -78.743330 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -16.878 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: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -110.208038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.208038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.208038 (E_RNA) where: Base-Base interactions energy: -52.986 where: short stacking energy: -45.029 Base-Backbone interact. energy: -1.208 local terms energy: -56.014618 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -0.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -104.889348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.889348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.889348 (E_RNA) where: Base-Base interactions energy: -44.168 where: short stacking energy: -42.418 Base-Backbone interact. energy: -0.296 local terms energy: -60.425673 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -9.528 flat angles P-C4'-P energy: -5.695 tors. eta vs tors. theta energy: -6.330 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: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -108.280115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.280115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.280115 (E_RNA) where: Base-Base interactions energy: -38.206 where: short stacking energy: -38.206 Base-Backbone interact. energy: 0.114 local terms energy: -70.188517 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -10.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -329.470517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.470517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.470517 (E_RNA) where: Base-Base interactions energy: -221.295 where: short stacking energy: -98.667 Base-Backbone interact. energy: -1.958 local terms energy: -106.217549 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -30.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -316.218502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.218502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.218502 (E_RNA) where: Base-Base interactions energy: -213.257 where: short stacking energy: -99.314 Base-Backbone interact. energy: -0.100 local terms energy: -102.862200 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -312.156061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.156061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.156061 (E_RNA) where: Base-Base interactions energy: -213.066 where: short stacking energy: -96.317 Base-Backbone interact. energy: -0.060 local terms energy: -99.029786 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -290.815930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.815930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.815930 (E_RNA) where: Base-Base interactions energy: -196.728 where: short stacking energy: -86.974 Base-Backbone interact. energy: -0.442 local terms energy: -93.645749 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -26.450 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: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -295.995627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.995627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.995627 (E_RNA) where: Base-Base interactions energy: -196.147 where: short stacking energy: -92.329 Base-Backbone interact. energy: -0.688 local terms energy: -99.160211 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -227.327496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.327496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.327496 (E_RNA) where: Base-Base interactions energy: -149.298 where: short stacking energy: -68.373 Base-Backbone interact. energy: -0.179 local terms energy: -77.851088 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -16.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -237.528230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.528230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.528230 (E_RNA) where: Base-Base interactions energy: -146.855 where: short stacking energy: -71.018 Base-Backbone interact. energy: -0.025 local terms energy: -90.648223 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -22.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -106.587699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.587699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.587699 (E_RNA) where: Base-Base interactions energy: -37.189 where: short stacking energy: -30.381 Base-Backbone interact. energy: -0.284 local terms energy: -69.114887 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -3.774 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: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -99.983645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.983645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.983645 (E_RNA) where: Base-Base interactions energy: -36.449 where: short stacking energy: -16.872 Base-Backbone interact. energy: 0.053 local terms energy: -63.587595 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: 1.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -94.200906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.200906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.200906 (E_RNA) where: Base-Base interactions energy: -30.060 where: short stacking energy: -29.952 Base-Backbone interact. energy: -0.162 local terms energy: -63.979294 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -7.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -321.283630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.283630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.283630 (E_RNA) where: Base-Base interactions energy: -218.704 where: short stacking energy: -101.876 Base-Backbone interact. energy: -0.190 local terms energy: -102.388822 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -28.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -324.670677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.670677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.670677 (E_RNA) where: Base-Base interactions energy: -216.203 where: short stacking energy: -95.373 Base-Backbone interact. energy: 0.046 local terms energy: -108.514289 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -315.760178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.760178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.760178 (E_RNA) where: Base-Base interactions energy: -214.106 where: short stacking energy: -95.229 Base-Backbone interact. energy: -1.516 local terms energy: -100.138570 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -28.212 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: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -284.497553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.497553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.497553 (E_RNA) where: Base-Base interactions energy: -190.686 where: short stacking energy: -79.493 Base-Backbone interact. energy: -0.151 local terms energy: -93.660646 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -24.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -304.940960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.940960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.940960 (E_RNA) where: Base-Base interactions energy: -201.242 where: short stacking energy: -91.869 Base-Backbone interact. energy: -0.006 local terms energy: -103.692668 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -32.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -245.487524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.487524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.487524 (E_RNA) where: Base-Base interactions energy: -168.541 where: short stacking energy: -71.313 Base-Backbone interact. energy: -0.040 local terms energy: -76.907214 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -232.264730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.264730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.264730 (E_RNA) where: Base-Base interactions energy: -147.691 where: short stacking energy: -60.459 Base-Backbone interact. energy: -0.001 local terms energy: -84.572441 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -16.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -102.822383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.822383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.822383 (E_RNA) where: Base-Base interactions energy: -38.743 where: short stacking energy: -38.743 Base-Backbone interact. energy: -0.339 local terms energy: -63.740035 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -6.348 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: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -107.460781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.460781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.460781 (E_RNA) where: Base-Base interactions energy: -34.634 where: short stacking energy: -30.201 Base-Backbone interact. energy: -0.061 local terms energy: -72.765058 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -3.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -99.560534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.560534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.560534 (E_RNA) where: Base-Base interactions energy: -35.131 where: short stacking energy: -35.050 Base-Backbone interact. energy: -0.231 local terms energy: -64.199182 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -1.606 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: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -325.304130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.304130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.304130 (E_RNA) where: Base-Base interactions energy: -222.525 where: short stacking energy: -102.634 Base-Backbone interact. energy: -0.004 local terms energy: -102.775042 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -31.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -326.256121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.256121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.256121 (E_RNA) where: Base-Base interactions energy: -215.434 where: short stacking energy: -99.741 Base-Backbone interact. energy: 0.499 local terms energy: -111.320965 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -16.794 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: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -307.976686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.976686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.976686 (E_RNA) where: Base-Base interactions energy: -209.662 where: short stacking energy: -87.206 Base-Backbone interact. energy: -1.377 local terms energy: -96.937424 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -25.692 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: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -300.559121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.559121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.559121 (E_RNA) where: Base-Base interactions energy: -204.940 where: short stacking energy: -94.674 Base-Backbone interact. energy: -0.394 local terms energy: -95.225267 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -26.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -264.807903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.807903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.807903 (E_RNA) where: Base-Base interactions energy: -172.286 where: short stacking energy: -70.826 Base-Backbone interact. energy: -0.004 local terms energy: -92.518513 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -15.258 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: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -268.649179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.649179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.649179 (E_RNA) where: Base-Base interactions energy: -180.692 where: short stacking energy: -73.612 Base-Backbone interact. energy: 1.354 local terms energy: -89.311619 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -23.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -234.682290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.682290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.682290 (E_RNA) where: Base-Base interactions energy: -143.476 where: short stacking energy: -77.553 Base-Backbone interact. energy: -0.026 local terms energy: -91.179852 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -18.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -107.691791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.691791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.691791 (E_RNA) where: Base-Base interactions energy: -38.942 where: short stacking energy: -28.075 Base-Backbone interact. energy: -0.018 local terms energy: -68.731970 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -11.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -102.916320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.916320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.916320 (E_RNA) where: Base-Base interactions energy: -51.574 where: short stacking energy: -21.346 Base-Backbone interact. energy: -0.393 local terms energy: -50.949655 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -5.082 tors. eta vs tors. theta energy: 9.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -99.304173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.304173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.304173 (E_RNA) where: Base-Base interactions energy: -44.608 where: short stacking energy: -27.922 Base-Backbone interact. energy: -0.312 local terms energy: -54.384428 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -0.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -325.579627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.579627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.579627 (E_RNA) where: Base-Base interactions energy: -219.057 where: short stacking energy: -99.748 Base-Backbone interact. energy: 0.457 local terms energy: -106.980119 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -30.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -325.341498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.341498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.341498 (E_RNA) where: Base-Base interactions energy: -217.990 where: short stacking energy: -96.336 Base-Backbone interact. energy: -0.022 local terms energy: -107.329864 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -30.433 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: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -320.861915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.861915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.861915 (E_RNA) where: Base-Base interactions energy: -210.937 where: short stacking energy: -102.713 Base-Backbone interact. energy: -0.371 local terms energy: -109.553482 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -307.831788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.831788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.831788 (E_RNA) where: Base-Base interactions energy: -204.833 where: short stacking energy: -92.191 Base-Backbone interact. energy: -1.340 local terms energy: -101.658815 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -28.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -284.318940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.318940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.318940 (E_RNA) where: Base-Base interactions energy: -196.941 where: short stacking energy: -81.446 Base-Backbone interact. energy: -0.085 local terms energy: -87.293170 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -22.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -255.278902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.278902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.278902 (E_RNA) where: Base-Base interactions energy: -172.082 where: short stacking energy: -66.842 Base-Backbone interact. energy: -0.889 local terms energy: -82.308176 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -15.870 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: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -216.094711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.094711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.094711 (E_RNA) where: Base-Base interactions energy: -138.395 where: short stacking energy: -74.232 Base-Backbone interact. energy: -0.125 local terms energy: -77.574327 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -13.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -116.954352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.954352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.954352 (E_RNA) where: Base-Base interactions energy: -40.347 where: short stacking energy: -32.560 Base-Backbone interact. energy: -0.064 local terms energy: -76.543321 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -10.365 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: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -98.082636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.082636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.082636 (E_RNA) where: Base-Base interactions energy: -30.404 where: short stacking energy: -30.404 Base-Backbone interact. energy: 0.743 local terms energy: -68.421678 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -10.283 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: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -108.088475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.088475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.088475 (E_RNA) where: Base-Base interactions energy: -37.993 where: short stacking energy: -30.112 Base-Backbone interact. energy: -0.307 local terms energy: -69.788541 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -5.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -328.553258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.553258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.553258 (E_RNA) where: Base-Base interactions energy: -218.807 where: short stacking energy: -98.393 Base-Backbone interact. energy: -0.087 local terms energy: -109.659384 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -322.007315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.007315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.007315 (E_RNA) where: Base-Base interactions energy: -217.244 where: short stacking energy: -95.406 Base-Backbone interact. energy: 1.605 local terms energy: -106.368819 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -26.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -299.068679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.068679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.068679 (E_RNA) where: Base-Base interactions energy: -196.375 where: short stacking energy: -82.729 Base-Backbone interact. energy: -0.088 local terms energy: -102.604963 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -25.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -307.568685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.568685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.568685 (E_RNA) where: Base-Base interactions energy: -209.453 where: short stacking energy: -93.360 Base-Backbone interact. energy: -0.047 local terms energy: -98.069481 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -27.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -288.768611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.768611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.768611 (E_RNA) where: Base-Base interactions energy: -198.039 where: short stacking energy: -73.528 Base-Backbone interact. energy: -0.110 local terms energy: -90.619066 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -13.975 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: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -273.661471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.661471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.661471 (E_RNA) where: Base-Base interactions energy: -187.629 where: short stacking energy: -66.525 Base-Backbone interact. energy: -0.824 local terms energy: -85.208914 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -14.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -228.673334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.673334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.673334 (E_RNA) where: Base-Base interactions energy: -149.341 where: short stacking energy: -71.205 Base-Backbone interact. energy: -0.587 local terms energy: -78.745754 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -10.758 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: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -108.391008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.391008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.391008 (E_RNA) where: Base-Base interactions energy: -48.665 where: short stacking energy: -43.341 Base-Backbone interact. energy: -0.138 local terms energy: -59.587480 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: -2.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -106.277603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.277603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.277603 (E_RNA) where: Base-Base interactions energy: -43.675 where: short stacking energy: -41.430 Base-Backbone interact. energy: -0.400 local terms energy: -62.202603 where: bonds (distance) C4'-P energy: -11.211 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -8.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -88.142928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.142928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.142928 (E_RNA) where: Base-Base interactions energy: -39.069 where: short stacking energy: -26.495 Base-Backbone interact. energy: -0.520 local terms energy: -48.553677 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: 3.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -329.774372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.774372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.774372 (E_RNA) where: Base-Base interactions energy: -223.631 where: short stacking energy: -101.600 Base-Backbone interact. energy: -2.110 local terms energy: -104.032851 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -30.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -316.992309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.992309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.992309 (E_RNA) where: Base-Base interactions energy: -217.155 where: short stacking energy: -92.551 Base-Backbone interact. energy: -0.097 local terms energy: -99.740141 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -303.664318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.664318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.664318 (E_RNA) where: Base-Base interactions energy: -209.340 where: short stacking energy: -91.250 Base-Backbone interact. energy: -0.093 local terms energy: -94.231681 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -26.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -301.903018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.903018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.903018 (E_RNA) where: Base-Base interactions energy: -199.507 where: short stacking energy: -95.009 Base-Backbone interact. energy: -0.422 local terms energy: -101.973143 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -25.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -265.641970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.641970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.641970 (E_RNA) where: Base-Base interactions energy: -186.639 where: short stacking energy: -70.073 Base-Backbone interact. energy: -0.449 local terms energy: -78.554675 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -16.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -278.369571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.369571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.369571 (E_RNA) where: Base-Base interactions energy: -180.664 where: short stacking energy: -81.802 Base-Backbone interact. energy: 0.238 local terms energy: -97.943834 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -24.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -243.410148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.410148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.410148 (E_RNA) where: Base-Base interactions energy: -159.658 where: short stacking energy: -78.961 Base-Backbone interact. energy: -0.187 local terms energy: -83.564577 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -12.371 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -26.212 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: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -115.990631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.990631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.990631 (E_RNA) where: Base-Base interactions energy: -50.221 where: short stacking energy: -34.579 Base-Backbone interact. energy: -2.041 local terms energy: -63.728747 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -11.659 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -3.609 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: 94 Temperature: 1.300000 Total energy: -129.265123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.265123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.265123 (E_RNA) where: Base-Base interactions energy: -57.279 where: short stacking energy: -47.697 Base-Backbone interact. energy: -0.217 local terms energy: -71.768859 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -11.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -112.052856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.052856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.052856 (E_RNA) where: Base-Base interactions energy: -58.920 where: short stacking energy: -29.607 Base-Backbone interact. energy: -0.237 local terms energy: -52.896288 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -10.771 flat angles P-C4'-P energy: -4.341 tors. eta vs tors. theta energy: 1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -328.497763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.497763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.497763 (E_RNA) where: Base-Base interactions energy: -221.139 where: short stacking energy: -106.134 Base-Backbone interact. energy: -0.015 local terms energy: -107.344461 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -31.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -324.280630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.280630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.280630 (E_RNA) where: Base-Base interactions energy: -213.608 where: short stacking energy: -97.822 Base-Backbone interact. energy: -1.347 local terms energy: -109.326048 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -15.318 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: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -325.009111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.009111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.009111 (E_RNA) where: Base-Base interactions energy: -222.592 where: short stacking energy: -101.862 Base-Backbone interact. energy: -1.066 local terms energy: -101.350593 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -27.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -307.935575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.935575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.935575 (E_RNA) where: Base-Base interactions energy: -204.589 where: short stacking energy: -95.447 Base-Backbone interact. energy: -0.284 local terms energy: -103.062554 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -27.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -287.086777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.086777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.086777 (E_RNA) where: Base-Base interactions energy: -194.359 where: short stacking energy: -79.004 Base-Backbone interact. energy: -0.001 local terms energy: -92.726785 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -26.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -278.084740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.084740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.084740 (E_RNA) where: Base-Base interactions energy: -187.457 where: short stacking energy: -85.198 Base-Backbone interact. energy: 0.360 local terms energy: -90.987081 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -12.173 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -235.954533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.954533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.954533 (E_RNA) where: Base-Base interactions energy: -150.462 where: short stacking energy: -75.063 Base-Backbone interact. energy: -0.163 local terms energy: -85.329604 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -20.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -130.066973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.066973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.066973 (E_RNA) where: Base-Base interactions energy: -71.353 where: short stacking energy: -39.375 Base-Backbone interact. energy: -0.749 local terms energy: -57.965361 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -8.563 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -4.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -108.248682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.248682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.248682 (E_RNA) where: Base-Base interactions energy: -42.229 where: short stacking energy: -38.489 Base-Backbone interact. energy: 2.062 local terms energy: -68.081661 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -12.407 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: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -96.826724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.826724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.826724 (E_RNA) where: Base-Base interactions energy: -32.214 where: short stacking energy: -32.714 Base-Backbone interact. energy: 1.228 local terms energy: -65.841074 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -332.273522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.273522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.273522 (E_RNA) where: Base-Base interactions energy: -222.839 where: short stacking energy: -102.691 Base-Backbone interact. energy: -1.005 local terms energy: -108.429248 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -31.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -325.341250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.341250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.341250 (E_RNA) where: Base-Base interactions energy: -214.720 where: short stacking energy: -102.085 Base-Backbone interact. energy: -0.413 local terms energy: -110.208389 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -29.817 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: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -316.068845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.068845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.068845 (E_RNA) where: Base-Base interactions energy: -214.073 where: short stacking energy: -93.421 Base-Backbone interact. energy: -0.007 local terms energy: -101.988275 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -30.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -308.364776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.364776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.364776 (E_RNA) where: Base-Base interactions energy: -204.613 where: short stacking energy: -93.098 Base-Backbone interact. energy: -1.544 local terms energy: -102.208399 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -27.699 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: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -280.286059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.286059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.286059 (E_RNA) where: Base-Base interactions energy: -189.209 where: short stacking energy: -81.409 Base-Backbone interact. energy: -0.860 local terms energy: -90.217087 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -23.687 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: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -278.686495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.686495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.686495 (E_RNA) where: Base-Base interactions energy: -186.392 where: short stacking energy: -80.756 Base-Backbone interact. energy: -0.438 local terms energy: -91.856707 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -22.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -219.578677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.578677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.578677 (E_RNA) where: Base-Base interactions energy: -133.559 where: short stacking energy: -61.797 Base-Backbone interact. energy: -0.335 local terms energy: -85.684838 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -18.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -107.985268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.985268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.985268 (E_RNA) where: Base-Base interactions energy: -34.628 where: short stacking energy: -34.628 Base-Backbone interact. energy: -0.180 local terms energy: -73.177051 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -5.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -94.894374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.894374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.894374 (E_RNA) where: Base-Base interactions energy: -38.977 where: short stacking energy: -36.694 Base-Backbone interact. energy: -0.095 local terms energy: -55.821890 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -0.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -109.750721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.750721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.750721 (E_RNA) where: Base-Base interactions energy: -42.086 where: short stacking energy: -37.456 Base-Backbone interact. energy: -0.229 local terms energy: -67.435625 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -3.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -327.845812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.845812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.845812 (E_RNA) where: Base-Base interactions energy: -218.573 where: short stacking energy: -103.812 Base-Backbone interact. energy: -0.001 local terms energy: -109.271477 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -31.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -322.902048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.902048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.902048 (E_RNA) where: Base-Base interactions energy: -219.256 where: short stacking energy: -97.054 Base-Backbone interact. energy: -0.740 local terms energy: -102.906149 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -294.529420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.529420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.529420 (E_RNA) where: Base-Base interactions energy: -197.188 where: short stacking energy: -82.297 Base-Backbone interact. energy: -1.013 local terms energy: -96.328821 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -25.060 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: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -302.433454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.433454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.433454 (E_RNA) where: Base-Base interactions energy: -206.755 where: short stacking energy: -92.439 Base-Backbone interact. energy: -0.160 local terms energy: -95.518219 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -24.659 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: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -262.607000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.607000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.607000 (E_RNA) where: Base-Base interactions energy: -169.083 where: short stacking energy: -68.339 Base-Backbone interact. energy: -0.119 local terms energy: -93.404550 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -22.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -256.257034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.257034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.257034 (E_RNA) where: Base-Base interactions energy: -172.206 where: short stacking energy: -72.387 Base-Backbone interact. energy: -0.036 local terms energy: -84.014961 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -21.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -238.785611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.785611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.785611 (E_RNA) where: Base-Base interactions energy: -146.716 where: short stacking energy: -60.389 Base-Backbone interact. energy: -0.156 local terms energy: -91.913785 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -17.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -114.673001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.673001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.673001 (E_RNA) where: Base-Base interactions energy: -53.947 where: short stacking energy: -39.157 Base-Backbone interact. energy: -0.208 local terms energy: -60.518400 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -7.110 tors. eta vs tors. theta energy: -5.516 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: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -111.231748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.231748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.231748 (E_RNA) where: Base-Base interactions energy: -56.691 where: short stacking energy: -43.601 Base-Backbone interact. energy: -1.452 local terms energy: -53.088828 where: bonds (distance) C4'-P energy: -7.691 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -6.737 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: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -100.977312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.977312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.977312 (E_RNA) where: Base-Base interactions energy: -36.202 where: short stacking energy: -36.202 Base-Backbone interact. energy: 0.306 local terms energy: -65.081690 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -8.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -326.728668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.728668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.728668 (E_RNA) where: Base-Base interactions energy: -222.853 where: short stacking energy: -97.392 Base-Backbone interact. energy: 0.056 local terms energy: -103.931646 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -32.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -318.743027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.743027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.743027 (E_RNA) where: Base-Base interactions energy: -209.032 where: short stacking energy: -89.471 Base-Backbone interact. energy: -0.721 local terms energy: -108.989516 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -29.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -316.526717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.526717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.526717 (E_RNA) where: Base-Base interactions energy: -212.475 where: short stacking energy: -96.422 Base-Backbone interact. energy: -1.573 local terms energy: -102.478211 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -300.308802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.308802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.308802 (E_RNA) where: Base-Base interactions energy: -208.708 where: short stacking energy: -84.358 Base-Backbone interact. energy: -0.589 local terms energy: -91.011438 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -22.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -283.991526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.991526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.991526 (E_RNA) where: Base-Base interactions energy: -184.211 where: short stacking energy: -78.937 Base-Backbone interact. energy: -1.070 local terms energy: -98.710551 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -26.604 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: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -237.047746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.047746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.047746 (E_RNA) where: Base-Base interactions energy: -153.498 where: short stacking energy: -66.124 Base-Backbone interact. energy: -0.446 local terms energy: -83.104136 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -19.625 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: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -241.742025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.742025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.742025 (E_RNA) where: Base-Base interactions energy: -155.587 where: short stacking energy: -75.837 Base-Backbone interact. energy: 0.818 local terms energy: -86.972930 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -22.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -110.666253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.666253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.666253 (E_RNA) where: Base-Base interactions energy: -50.232 where: short stacking energy: -35.189 Base-Backbone interact. energy: -0.241 local terms energy: -60.193105 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -3.712 tors. eta vs tors. theta energy: -2.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -89.939500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.939500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.939500 (E_RNA) where: Base-Base interactions energy: -40.058 where: short stacking energy: -20.990 Base-Backbone interact. energy: -0.511 local terms energy: -49.370905 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -9.800 flat angles P-C4'-P energy: -6.432 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: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -93.795154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.795154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.795154 (E_RNA) where: Base-Base interactions energy: -33.016 where: short stacking energy: -24.571 Base-Backbone interact. energy: 0.891 local terms energy: -61.670444 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: 0.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -319.788340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.788340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.788340 (E_RNA) where: Base-Base interactions energy: -212.532 where: short stacking energy: -103.256 Base-Backbone interact. energy: 1.246 local terms energy: -108.502328 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -31.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -314.886089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.886089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.886089 (E_RNA) where: Base-Base interactions energy: -214.055 where: short stacking energy: -95.136 Base-Backbone interact. energy: -0.097 local terms energy: -100.733616 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -10.076 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: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -323.328188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.328188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.328188 (E_RNA) where: Base-Base interactions energy: -219.177 where: short stacking energy: -99.138 Base-Backbone interact. energy: -0.519 local terms energy: -103.632080 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -31.318 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: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -292.757965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.757965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.757965 (E_RNA) where: Base-Base interactions energy: -193.109 where: short stacking energy: -83.781 Base-Backbone interact. energy: -0.265 local terms energy: -99.384306 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -25.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -289.842851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.842851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.842851 (E_RNA) where: Base-Base interactions energy: -191.467 where: short stacking energy: -88.370 Base-Backbone interact. energy: -0.001 local terms energy: -98.374888 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -29.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -255.594836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.594836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.594836 (E_RNA) where: Base-Base interactions energy: -180.014 where: short stacking energy: -78.498 Base-Backbone interact. energy: -0.140 local terms energy: -75.440440 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -16.147 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: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -244.590827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.590827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.590827 (E_RNA) where: Base-Base interactions energy: -163.661 where: short stacking energy: -77.232 Base-Backbone interact. energy: -0.049 local terms energy: -80.880663 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -13.368 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -17.575 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: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -110.626851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.626851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.626851 (E_RNA) where: Base-Base interactions energy: -48.364 where: short stacking energy: -33.901 Base-Backbone interact. energy: -0.822 local terms energy: -61.440668 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -8.086 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: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -108.544321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.544321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.544321 (E_RNA) where: Base-Base interactions energy: -46.280 where: short stacking energy: -37.403 Base-Backbone interact. energy: -0.279 local terms energy: -61.985474 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -12.532 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -4.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -89.745168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.745168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.745168 (E_RNA) where: Base-Base interactions energy: -25.290 where: short stacking energy: -21.594 Base-Backbone interact. energy: -1.037 local terms energy: -63.417833 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -1.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -327.521859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.521859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.521859 (E_RNA) where: Base-Base interactions energy: -222.420 where: short stacking energy: -105.772 Base-Backbone interact. energy: -0.651 local terms energy: -104.451108 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -13.278 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: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -324.164825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.164825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.164825 (E_RNA) where: Base-Base interactions energy: -213.795 where: short stacking energy: -96.126 Base-Backbone interact. energy: -1.048 local terms energy: -109.322018 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -31.303 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: 100 Temperature: 1.000000 Total energy: -322.222823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.222823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.222823 (E_RNA) where: Base-Base interactions energy: -217.177 where: short stacking energy: -98.116 Base-Backbone interact. energy: -0.289 local terms energy: -104.756038 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -28.788 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: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -282.706542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.706542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.706542 (E_RNA) where: Base-Base interactions energy: -182.030 where: short stacking energy: -81.024 Base-Backbone interact. energy: -0.007 local terms energy: -100.669763 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -20.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -284.998624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.998624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.998624 (E_RNA) where: Base-Base interactions energy: -194.730 where: short stacking energy: -82.376 Base-Backbone interact. energy: -0.430 local terms energy: -89.838523 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -23.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -247.327534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.327534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.327534 (E_RNA) where: Base-Base interactions energy: -168.808 where: short stacking energy: -63.249 Base-Backbone interact. energy: 0.814 local terms energy: -79.333415 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -12.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -242.026511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.026511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.026511 (E_RNA) where: Base-Base interactions energy: -157.672 where: short stacking energy: -78.474 Base-Backbone interact. energy: -0.285 local terms energy: -84.070135 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -12.773 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -119.208375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.208375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.208375 (E_RNA) where: Base-Base interactions energy: -49.253 where: short stacking energy: -49.253 Base-Backbone interact. energy: -0.063 local terms energy: -69.892949 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -6.875 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: 100 Temperature: 1.300000 Total energy: -106.156961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.156961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.156961 (E_RNA) where: Base-Base interactions energy: -44.579 where: short stacking energy: -44.579 Base-Backbone interact. energy: 1.098 local terms energy: -62.675864 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -14.133 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -4.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -101.721733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.721733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.721733 (E_RNA) where: Base-Base interactions energy: -36.470 where: short stacking energy: -31.638 Base-Backbone interact. energy: -0.339 local terms energy: -64.912642 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: 1.461 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: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -333.459346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.459346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.459346 (E_RNA) where: Base-Base interactions energy: -224.221 where: short stacking energy: -105.487 Base-Backbone interact. energy: -0.509 local terms energy: -108.729658 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -31.297 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: 101 Temperature: 0.950000 Total energy: -321.824393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.824393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.824393 (E_RNA) where: Base-Base interactions energy: -217.790 where: short stacking energy: -102.059 Base-Backbone interact. energy: -0.723 local terms energy: -103.311600 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -31.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -310.447915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.447915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.447915 (E_RNA) where: Base-Base interactions energy: -206.548 where: short stacking energy: -92.286 Base-Backbone interact. energy: -1.277 local terms energy: -102.622878 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -30.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -274.165035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.165035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.165035 (E_RNA) where: Base-Base interactions energy: -182.037 where: short stacking energy: -94.843 Base-Backbone interact. energy: -0.024 local terms energy: -92.104559 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -27.650 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: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -276.650649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.650649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.650649 (E_RNA) where: Base-Base interactions energy: -183.717 where: short stacking energy: -80.444 Base-Backbone interact. energy: -0.089 local terms energy: -92.843895 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -258.270922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.270922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.270922 (E_RNA) where: Base-Base interactions energy: -162.224 where: short stacking energy: -82.497 Base-Backbone interact. energy: -0.244 local terms energy: -95.802319 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -27.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -253.100684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.100684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.100684 (E_RNA) where: Base-Base interactions energy: -180.534 where: short stacking energy: -67.028 Base-Backbone interact. energy: -0.588 local terms energy: -71.978593 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -15.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -130.686743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.686743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.686743 (E_RNA) where: Base-Base interactions energy: -54.001 where: short stacking energy: -51.876 Base-Backbone interact. energy: -0.444 local terms energy: -76.242253 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -10.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -105.484301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.484301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.484301 (E_RNA) where: Base-Base interactions energy: -40.333 where: short stacking energy: -33.649 Base-Backbone interact. energy: -0.190 local terms energy: -64.961779 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -5.822 tors. eta vs tors. theta energy: -1.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -99.132966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.132966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.132966 (E_RNA) where: Base-Base interactions energy: -37.568 where: short stacking energy: -27.266 Base-Backbone interact. energy: -1.454 local terms energy: -60.111820 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -12.090 flat angles P-C4'-P energy: -9.991 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: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -322.004634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.004634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.004634 (E_RNA) where: Base-Base interactions energy: -218.864 where: short stacking energy: -97.827 Base-Backbone interact. energy: -1.008 local terms energy: -102.132294 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -323.806618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.806618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.806618 (E_RNA) where: Base-Base interactions energy: -219.282 where: short stacking energy: -100.061 Base-Backbone interact. energy: -0.000 local terms energy: -104.523929 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -30.379 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: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -317.881407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.881407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.881407 (E_RNA) where: Base-Base interactions energy: -211.316 where: short stacking energy: -96.840 Base-Backbone interact. energy: -1.193 local terms energy: -105.371710 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -305.316264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.316264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.316264 (E_RNA) where: Base-Base interactions energy: -199.374 where: short stacking energy: -93.050 Base-Backbone interact. energy: -0.040 local terms energy: -105.901490 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -28.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -280.784475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.784475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.784475 (E_RNA) where: Base-Base interactions energy: -192.734 where: short stacking energy: -82.058 Base-Backbone interact. energy: -0.815 local terms energy: -87.235249 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -20.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -245.523317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.523317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.523317 (E_RNA) where: Base-Base interactions energy: -150.112 where: short stacking energy: -77.013 Base-Backbone interact. energy: -0.008 local terms energy: -95.402791 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -23.835 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: 102 Temperature: 1.200000 Total energy: -241.534149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.534149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.534149 (E_RNA) where: Base-Base interactions energy: -153.578 where: short stacking energy: -65.928 Base-Backbone interact. energy: -0.207 local terms energy: -87.749275 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -17.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -110.422459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.422459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.422459 (E_RNA) where: Base-Base interactions energy: -57.026 where: short stacking energy: -27.342 Base-Backbone interact. energy: 0.723 local terms energy: -54.119643 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -4.704 tors. eta vs tors. theta energy: -5.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -94.201770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.201770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.201770 (E_RNA) where: Base-Base interactions energy: -25.861 where: short stacking energy: -24.625 Base-Backbone interact. energy: -0.330 local terms energy: -68.010925 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: 0.689 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: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -92.998629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.998629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.998629 (E_RNA) where: Base-Base interactions energy: -31.159 where: short stacking energy: -31.159 Base-Backbone interact. energy: -0.207 local terms energy: -61.633305 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -3.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -322.038327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.038327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.038327 (E_RNA) where: Base-Base interactions energy: -218.095 where: short stacking energy: -99.415 Base-Backbone interact. energy: -0.354 local terms energy: -103.588823 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -30.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -318.947582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.947582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.947582 (E_RNA) where: Base-Base interactions energy: -216.815 where: short stacking energy: -98.602 Base-Backbone interact. energy: -0.425 local terms energy: -101.707611 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -30.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -320.754549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.754549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.754549 (E_RNA) where: Base-Base interactions energy: -216.260 where: short stacking energy: -99.470 Base-Backbone interact. energy: -0.006 local terms energy: -104.488753 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -31.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -300.382106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.382106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.382106 (E_RNA) where: Base-Base interactions energy: -208.333 where: short stacking energy: -90.093 Base-Backbone interact. energy: -1.075 local terms energy: -90.973969 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -27.327 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: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -271.034891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.034891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.034891 (E_RNA) where: Base-Base interactions energy: -182.543 where: short stacking energy: -74.721 Base-Backbone interact. energy: -0.066 local terms energy: -88.425894 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -23.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -240.393010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.393010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.393010 (E_RNA) where: Base-Base interactions energy: -154.069 where: short stacking energy: -71.818 Base-Backbone interact. energy: 1.491 local terms energy: -87.815525 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -20.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -235.024291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.024291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.024291 (E_RNA) where: Base-Base interactions energy: -148.649 where: short stacking energy: -65.355 Base-Backbone interact. energy: -0.746 local terms energy: -85.628954 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -20.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -108.004914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.004914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.004914 (E_RNA) where: Base-Base interactions energy: -47.319 where: short stacking energy: -36.141 Base-Backbone interact. energy: 0.935 local terms energy: -61.621034 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -14.357 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -2.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -88.400458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.400458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.400458 (E_RNA) where: Base-Base interactions energy: -32.493 where: short stacking energy: -31.722 Base-Backbone interact. energy: -0.851 local terms energy: -55.056929 where: bonds (distance) C4'-P energy: -11.571 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: 2.989 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: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -95.084008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.084008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.084008 (E_RNA) where: Base-Base interactions energy: -37.312 where: short stacking energy: -28.623 Base-Backbone interact. energy: -0.397 local terms energy: -57.374847 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -9.039 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: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -329.886994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.886994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.886994 (E_RNA) where: Base-Base interactions energy: -225.470 where: short stacking energy: -100.762 Base-Backbone interact. energy: -0.996 local terms energy: -103.420581 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -17.597 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: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -330.233909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.233909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.233909 (E_RNA) where: Base-Base interactions energy: -230.756 where: short stacking energy: -101.441 Base-Backbone interact. energy: -0.026 local terms energy: -99.451838 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -12.260 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: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -317.208248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.208248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.208248 (E_RNA) where: Base-Base interactions energy: -214.967 where: short stacking energy: -92.365 Base-Backbone interact. energy: -0.015 local terms energy: -102.226247 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -29.127 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: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -306.099398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.099398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.099398 (E_RNA) where: Base-Base interactions energy: -204.223 where: short stacking energy: -92.755 Base-Backbone interact. energy: -0.103 local terms energy: -101.773417 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -282.344386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.344386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.344386 (E_RNA) where: Base-Base interactions energy: -197.070 where: short stacking energy: -83.098 Base-Backbone interact. energy: -0.032 local terms energy: -85.242246 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -21.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -255.308646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.308646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.308646 (E_RNA) where: Base-Base interactions energy: -177.634 where: short stacking energy: -70.567 Base-Backbone interact. energy: -0.354 local terms energy: -77.321111 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -5.544 tors. eta vs tors. theta energy: -16.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -230.815102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.815102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.815102 (E_RNA) where: Base-Base interactions energy: -149.039 where: short stacking energy: -65.172 Base-Backbone interact. energy: -0.132 local terms energy: -81.644813 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -23.261 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: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -99.796978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.796978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.796978 (E_RNA) where: Base-Base interactions energy: -30.659 where: short stacking energy: -27.175 Base-Backbone interact. energy: 0.310 local terms energy: -69.447637 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -1.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -97.399903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.399903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.399903 (E_RNA) where: Base-Base interactions energy: -34.419 where: short stacking energy: -21.574 Base-Backbone interact. energy: -0.103 local terms energy: -62.877876 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: 4.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -95.124213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.124213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.124213 (E_RNA) where: Base-Base interactions energy: -48.554 where: short stacking energy: -32.307 Base-Backbone interact. energy: -0.179 local terms energy: -46.390808 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -9.499 flat angles P-C4'-P energy: -7.852 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: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -328.767920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.767920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.767920 (E_RNA) where: Base-Base interactions energy: -218.399 where: short stacking energy: -102.118 Base-Backbone interact. energy: -0.991 local terms energy: -109.378521 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -30.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -324.556023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.556023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.556023 (E_RNA) where: Base-Base interactions energy: -222.546 where: short stacking energy: -102.201 Base-Backbone interact. energy: -0.015 local terms energy: -101.994808 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -29.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -311.064507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.064507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.064507 (E_RNA) where: Base-Base interactions energy: -213.808 where: short stacking energy: -95.838 Base-Backbone interact. energy: -0.310 local terms energy: -96.945669 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -29.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -284.028160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.028160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.028160 (E_RNA) where: Base-Base interactions energy: -196.262 where: short stacking energy: -88.180 Base-Backbone interact. energy: -0.056 local terms energy: -87.710672 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -9.846 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -23.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -299.050037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.050037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.050037 (E_RNA) where: Base-Base interactions energy: -193.625 where: short stacking energy: -87.430 Base-Backbone interact. energy: -0.432 local terms energy: -104.993116 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -28.318 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: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -249.190110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.190110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.190110 (E_RNA) where: Base-Base interactions energy: -166.897 where: short stacking energy: -76.543 Base-Backbone interact. energy: -0.047 local terms energy: -82.245669 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -11.606 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -18.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -224.355370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.355370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.355370 (E_RNA) where: Base-Base interactions energy: -141.399 where: short stacking energy: -54.856 Base-Backbone interact. energy: 1.590 local terms energy: -84.545564 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -20.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -119.815479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.815479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.815479 (E_RNA) where: Base-Base interactions energy: -64.946 where: short stacking energy: -25.500 Base-Backbone interact. energy: -1.151 local terms energy: -53.718453 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -5.639 tors. eta vs tors. theta energy: 1.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -95.942173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.942173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.942173 (E_RNA) where: Base-Base interactions energy: -34.605 where: short stacking energy: -25.519 Base-Backbone interact. energy: -0.844 local terms energy: -60.493018 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -7.183 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -4.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -110.587917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.587917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.587917 (E_RNA) where: Base-Base interactions energy: -44.709 where: short stacking energy: -41.922 Base-Backbone interact. energy: -0.469 local terms energy: -65.409432 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -7.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -326.350717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.350717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.350717 (E_RNA) where: Base-Base interactions energy: -217.212 where: short stacking energy: -100.326 Base-Backbone interact. energy: -1.257 local terms energy: -107.881932 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -32.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -323.535873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.535873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.535873 (E_RNA) where: Base-Base interactions energy: -219.546 where: short stacking energy: -96.151 Base-Backbone interact. energy: -0.079 local terms energy: -103.911581 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -29.254 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: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -282.777935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.777935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.777935 (E_RNA) where: Base-Base interactions energy: -192.462 where: short stacking energy: -81.162 Base-Backbone interact. energy: -0.875 local terms energy: -89.441062 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -22.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -322.484484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.484484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.484484 (E_RNA) where: Base-Base interactions energy: -221.172 where: short stacking energy: -99.003 Base-Backbone interact. energy: -0.042 local terms energy: -101.270456 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -306.463861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.463861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.463861 (E_RNA) where: Base-Base interactions energy: -199.743 where: short stacking energy: -85.692 Base-Backbone interact. energy: -0.768 local terms energy: -105.952872 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -28.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -254.950705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.950705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.950705 (E_RNA) where: Base-Base interactions energy: -174.025 where: short stacking energy: -80.236 Base-Backbone interact. energy: -0.002 local terms energy: -80.923771 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -17.998 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: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -242.656544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.656544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.656544 (E_RNA) where: Base-Base interactions energy: -150.427 where: short stacking energy: -82.066 Base-Backbone interact. energy: -0.044 local terms energy: -92.184901 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -18.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -121.633614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.633614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.633614 (E_RNA) where: Base-Base interactions energy: -48.061 where: short stacking energy: -48.860 Base-Backbone interact. energy: -0.152 local terms energy: -73.420644 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -12.711 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -8.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -110.899632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.899632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.899632 (E_RNA) where: Base-Base interactions energy: -39.475 where: short stacking energy: -39.475 Base-Backbone interact. energy: -0.006 local terms energy: -71.418622 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -6.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -91.837843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.837843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.837843 (E_RNA) where: Base-Base interactions energy: -31.895 where: short stacking energy: -32.101 Base-Backbone interact. energy: -0.453 local terms energy: -59.488916 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -0.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -325.294753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.294753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.294753 (E_RNA) where: Base-Base interactions energy: -218.037 where: short stacking energy: -99.184 Base-Backbone interact. energy: -0.050 local terms energy: -107.207351 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -30.904 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: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -318.214185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.214185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.214185 (E_RNA) where: Base-Base interactions energy: -215.146 where: short stacking energy: -93.204 Base-Backbone interact. energy: -0.216 local terms energy: -102.852406 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -9.156 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: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -295.045841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.045841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.045841 (E_RNA) where: Base-Base interactions energy: -204.299 where: short stacking energy: -82.153 Base-Backbone interact. energy: -0.095 local terms energy: -90.651404 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -20.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -307.935661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.935661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.935661 (E_RNA) where: Base-Base interactions energy: -216.516 where: short stacking energy: -94.428 Base-Backbone interact. energy: 0.565 local terms energy: -91.984190 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -25.375 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: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -293.227123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.227123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.227123 (E_RNA) where: Base-Base interactions energy: -199.967 where: short stacking energy: -88.093 Base-Backbone interact. energy: -0.013 local terms energy: -93.246516 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -10.288 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -26.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -250.211493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.211493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.211493 (E_RNA) where: Base-Base interactions energy: -163.915 where: short stacking energy: -78.138 Base-Backbone interact. energy: -0.202 local terms energy: -86.094802 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -13.181 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -23.628 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: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -267.649988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.649988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.649988 (E_RNA) where: Base-Base interactions energy: -192.747 where: short stacking energy: -74.012 Base-Backbone interact. energy: 0.511 local terms energy: -75.413997 where: bonds (distance) C4'-P energy: -7.953 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -17.785 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: 107 Temperature: 1.250000 Total energy: -109.524164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.524164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.524164 (E_RNA) where: Base-Base interactions energy: -45.953 where: short stacking energy: -38.922 Base-Backbone interact. energy: 0.333 local terms energy: -63.903721 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -11.832 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -12.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -100.188948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.188948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.188948 (E_RNA) where: Base-Base interactions energy: -41.391 where: short stacking energy: -41.391 Base-Backbone interact. energy: 0.996 local terms energy: -59.793422 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -5.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -99.089037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.089037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.089037 (E_RNA) where: Base-Base interactions energy: -41.862 where: short stacking energy: -37.170 Base-Backbone interact. energy: -0.595 local terms energy: -56.631897 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -3.389 tors. eta vs tors. theta energy: -2.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -322.146738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.146738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.146738 (E_RNA) where: Base-Base interactions energy: -212.921 where: short stacking energy: -100.585 Base-Backbone interact. energy: -0.766 local terms energy: -108.459534 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -318.386012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.386012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.386012 (E_RNA) where: Base-Base interactions energy: -211.139 where: short stacking energy: -97.203 Base-Backbone interact. energy: 2.835 local terms energy: -110.081930 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -29.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -314.113159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.113159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.113159 (E_RNA) where: Base-Base interactions energy: -221.286 where: short stacking energy: -94.509 Base-Backbone interact. energy: 0.199 local terms energy: -93.027056 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -28.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -293.064573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.064573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.064573 (E_RNA) where: Base-Base interactions energy: -204.012 where: short stacking energy: -76.784 Base-Backbone interact. energy: -0.087 local terms energy: -88.965668 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -24.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -253.834215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.834215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.834215 (E_RNA) where: Base-Base interactions energy: -169.983 where: short stacking energy: -73.640 Base-Backbone interact. energy: -1.140 local terms energy: -82.711373 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -20.304 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: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -293.597734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.597734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.597734 (E_RNA) where: Base-Base interactions energy: -196.282 where: short stacking energy: -91.090 Base-Backbone interact. energy: -0.464 local terms energy: -96.852229 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -26.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -275.102855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.102855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.102855 (E_RNA) where: Base-Base interactions energy: -188.466 where: short stacking energy: -74.878 Base-Backbone interact. energy: -1.862 local terms energy: -84.774584 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -24.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -111.531510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.531510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.531510 (E_RNA) where: Base-Base interactions energy: -43.832 where: short stacking energy: -32.720 Base-Backbone interact. energy: -0.462 local terms energy: -67.237812 where: bonds (distance) C4'-P energy: -12.089 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -7.464 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: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -97.073848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.073848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.073848 (E_RNA) where: Base-Base interactions energy: -38.342 where: short stacking energy: -38.342 Base-Backbone interact. energy: 0.632 local terms energy: -59.363518 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -12.535 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -3.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -100.913812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.913812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.913812 (E_RNA) where: Base-Base interactions energy: -36.416 where: short stacking energy: -32.938 Base-Backbone interact. energy: -0.056 local terms energy: -64.441337 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -3.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -327.601127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.601127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.601127 (E_RNA) where: Base-Base interactions energy: -224.778 where: short stacking energy: -103.784 Base-Backbone interact. energy: -0.521 local terms energy: -102.302098 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -16.938 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: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -317.110451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.110451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.110451 (E_RNA) where: Base-Base interactions energy: -211.573 where: short stacking energy: -102.503 Base-Backbone interact. energy: -0.192 local terms energy: -105.345353 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -27.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -310.771826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.771826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.771826 (E_RNA) where: Base-Base interactions energy: -211.532 where: short stacking energy: -97.058 Base-Backbone interact. energy: -0.001 local terms energy: -99.238384 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -257.881252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.881252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.881252 (E_RNA) where: Base-Base interactions energy: -169.827 where: short stacking energy: -65.632 Base-Backbone interact. energy: -0.119 local terms energy: -87.935292 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -18.895 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: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -267.125905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.125905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.125905 (E_RNA) where: Base-Base interactions energy: -175.395 where: short stacking energy: -63.876 Base-Backbone interact. energy: -0.304 local terms energy: -91.427308 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -22.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -263.646825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.646825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.646825 (E_RNA) where: Base-Base interactions energy: -168.733 where: short stacking energy: -73.275 Base-Backbone interact. energy: -0.872 local terms energy: -94.042664 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -283.284099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.284099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.284099 (E_RNA) where: Base-Base interactions energy: -191.005 where: short stacking energy: -90.131 Base-Backbone interact. energy: -0.233 local terms energy: -92.046335 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -29.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -119.967043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.967043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.967043 (E_RNA) where: Base-Base interactions energy: -51.685 where: short stacking energy: -40.962 Base-Backbone interact. energy: 1.692 local terms energy: -69.973802 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -5.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -100.312529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.312529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.312529 (E_RNA) where: Base-Base interactions energy: -30.632 where: short stacking energy: -30.632 Base-Backbone interact. energy: 1.848 local terms energy: -71.528287 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -4.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -108.217141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.217141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.217141 (E_RNA) where: Base-Base interactions energy: -40.283 where: short stacking energy: -39.719 Base-Backbone interact. energy: -0.044 local terms energy: -67.890561 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -6.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -320.893771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.893771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.893771 (E_RNA) where: Base-Base interactions energy: -209.765 where: short stacking energy: -97.118 Base-Backbone interact. energy: -0.235 local terms energy: -110.894036 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -31.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -319.929978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.929978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.929978 (E_RNA) where: Base-Base interactions energy: -209.696 where: short stacking energy: -97.599 Base-Backbone interact. energy: -0.138 local terms energy: -110.095938 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -30.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -302.732437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.732437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.732437 (E_RNA) where: Base-Base interactions energy: -206.062 where: short stacking energy: -94.626 Base-Backbone interact. energy: -0.024 local terms energy: -96.646567 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -28.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -249.569013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.569013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.569013 (E_RNA) where: Base-Base interactions energy: -158.977 where: short stacking energy: -73.149 Base-Backbone interact. energy: -1.292 local terms energy: -89.299455 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -21.358 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: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -300.262587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.262587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.262587 (E_RNA) where: Base-Base interactions energy: -205.311 where: short stacking energy: -88.205 Base-Backbone interact. energy: -0.071 local terms energy: -94.880503 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -23.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -264.911642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.911642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.911642 (E_RNA) where: Base-Base interactions energy: -180.522 where: short stacking energy: -77.657 Base-Backbone interact. energy: -0.004 local terms energy: -84.386054 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -23.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -282.587550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.587550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.587550 (E_RNA) where: Base-Base interactions energy: -190.013 where: short stacking energy: -87.929 Base-Backbone interact. energy: -0.050 local terms energy: -92.524153 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -28.882 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: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -100.889726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.889726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.889726 (E_RNA) where: Base-Base interactions energy: -36.427 where: short stacking energy: -35.072 Base-Backbone interact. energy: -0.220 local terms energy: -64.243103 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -1.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -99.017705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.017705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.017705 (E_RNA) where: Base-Base interactions energy: -37.975 where: short stacking energy: -20.244 Base-Backbone interact. energy: -0.311 local terms energy: -60.731908 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: 1.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -103.880931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.880931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.880931 (E_RNA) where: Base-Base interactions energy: -43.414 where: short stacking energy: -35.370 Base-Backbone interact. energy: -1.380 local terms energy: -59.087409 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -10.724 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -7.381 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: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -329.236119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.236119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.236119 (E_RNA) where: Base-Base interactions energy: -222.477 where: short stacking energy: -98.937 Base-Backbone interact. energy: -0.100 local terms energy: -106.659185 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -16.968 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: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -318.083966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.083966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.083966 (E_RNA) where: Base-Base interactions energy: -220.226 where: short stacking energy: -97.443 Base-Backbone interact. energy: -0.079 local terms energy: -97.778867 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -26.322 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: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -318.918915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.918915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.918915 (E_RNA) where: Base-Base interactions energy: -220.677 where: short stacking energy: -102.192 Base-Backbone interact. energy: -2.420 local terms energy: -95.821023 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -13.137 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: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -282.587187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.587187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.587187 (E_RNA) where: Base-Base interactions energy: -186.403 where: short stacking energy: -78.338 Base-Backbone interact. energy: 0.032 local terms energy: -96.215639 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -12.606 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: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -267.790193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.790193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.790193 (E_RNA) where: Base-Base interactions energy: -175.750 where: short stacking energy: -94.721 Base-Backbone interact. energy: -0.604 local terms energy: -91.436617 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -29.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -273.681764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.681764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.681764 (E_RNA) where: Base-Base interactions energy: -184.330 where: short stacking energy: -73.983 Base-Backbone interact. energy: -0.025 local terms energy: -89.326954 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -22.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -286.521323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.521323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.521323 (E_RNA) where: Base-Base interactions energy: -196.882 where: short stacking energy: -88.236 Base-Backbone interact. energy: 0.297 local terms energy: -89.936266 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -20.751 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: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -109.257472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.257472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.257472 (E_RNA) where: Base-Base interactions energy: -42.826 where: short stacking energy: -39.386 Base-Backbone interact. energy: -0.282 local terms energy: -66.149670 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -2.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -122.148733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.148733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.148733 (E_RNA) where: Base-Base interactions energy: -63.201 where: short stacking energy: -37.550 Base-Backbone interact. energy: -0.254 local terms energy: -58.693618 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: 0.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -92.940292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.940292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.940292 (E_RNA) where: Base-Base interactions energy: -37.735 where: short stacking energy: -29.372 Base-Backbone interact. energy: 0.346 local terms energy: -55.550954 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: 5.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -333.665237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.665237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.665237 (E_RNA) where: Base-Base interactions energy: -218.763 where: short stacking energy: -103.456 Base-Backbone interact. energy: -0.373 local terms energy: -114.528464 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -15.902 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: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -309.976891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.976891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.976891 (E_RNA) where: Base-Base interactions energy: -210.584 where: short stacking energy: -92.106 Base-Backbone interact. energy: -1.455 local terms energy: -97.937332 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -26.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -308.300830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.300830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.300830 (E_RNA) where: Base-Base interactions energy: -208.563 where: short stacking energy: -99.552 Base-Backbone interact. energy: -0.022 local terms energy: -99.715786 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -14.267 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -31.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -291.817251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.817251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.817251 (E_RNA) where: Base-Base interactions energy: -196.346 where: short stacking energy: -84.295 Base-Backbone interact. energy: -0.174 local terms energy: -95.297458 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -29.638 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: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -259.848258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.848258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.848258 (E_RNA) where: Base-Base interactions energy: -165.030 where: short stacking energy: -79.179 Base-Backbone interact. energy: -0.107 local terms energy: -94.711480 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -15.197 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: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -253.417923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.417923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.417923 (E_RNA) where: Base-Base interactions energy: -164.546 where: short stacking energy: -74.721 Base-Backbone interact. energy: -0.915 local terms energy: -87.956724 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -21.703 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: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -276.839933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.839933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.839933 (E_RNA) where: Base-Base interactions energy: -190.681 where: short stacking energy: -86.516 Base-Backbone interact. energy: -0.805 local terms energy: -85.353553 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -23.746 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: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -104.973417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.973417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.973417 (E_RNA) where: Base-Base interactions energy: -43.342 where: short stacking energy: -38.030 Base-Backbone interact. energy: 0.135 local terms energy: -61.766421 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: 0.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -104.468675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.468675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.468675 (E_RNA) where: Base-Base interactions energy: -53.217 where: short stacking energy: -30.443 Base-Backbone interact. energy: -0.262 local terms energy: -50.989667 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: 4.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -99.943297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.943297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.943297 (E_RNA) where: Base-Base interactions energy: -41.063 where: short stacking energy: -40.470 Base-Backbone interact. energy: -0.154 local terms energy: -58.726276 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -12.571 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -5.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -322.727665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.727665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.727665 (E_RNA) where: Base-Base interactions energy: -215.533 where: short stacking energy: -99.690 Base-Backbone interact. energy: -0.632 local terms energy: -106.563299 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -317.973388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.973388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.973388 (E_RNA) where: Base-Base interactions energy: -212.463 where: short stacking energy: -93.903 Base-Backbone interact. energy: -1.590 local terms energy: -103.919781 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -29.785 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: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -321.054774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.054774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.054774 (E_RNA) where: Base-Base interactions energy: -213.293 where: short stacking energy: -101.723 Base-Backbone interact. energy: -0.291 local terms energy: -107.470548 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -261.060891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.060891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.060891 (E_RNA) where: Base-Base interactions energy: -160.534 where: short stacking energy: -82.905 Base-Backbone interact. energy: -0.600 local terms energy: -99.927183 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -280.880110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.880110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.880110 (E_RNA) where: Base-Base interactions energy: -188.867 where: short stacking energy: -82.479 Base-Backbone interact. energy: -0.026 local terms energy: -91.987217 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -23.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -254.579716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.579716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.579716 (E_RNA) where: Base-Base interactions energy: -164.280 where: short stacking energy: -66.247 Base-Backbone interact. energy: -0.694 local terms energy: -89.606500 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -16.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -245.199759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.199759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.199759 (E_RNA) where: Base-Base interactions energy: -158.816 where: short stacking energy: -70.134 Base-Backbone interact. energy: -0.003 local terms energy: -86.380656 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -18.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -107.861229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.861229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.861229 (E_RNA) where: Base-Base interactions energy: -37.204 where: short stacking energy: -37.204 Base-Backbone interact. energy: -0.208 local terms energy: -70.448917 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -9.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -110.288495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.288495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.288495 (E_RNA) where: Base-Base interactions energy: -46.376 where: short stacking energy: -35.583 Base-Backbone interact. energy: 2.350 local terms energy: -66.262414 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -10.169 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -6.781 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: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -97.690001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.690001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.690001 (E_RNA) where: Base-Base interactions energy: -38.880 where: short stacking energy: -31.044 Base-Backbone interact. energy: 0.414 local terms energy: -59.223919 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -9.818 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -0.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -321.104791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.104791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.104791 (E_RNA) where: Base-Base interactions energy: -211.595 where: short stacking energy: -92.443 Base-Backbone interact. energy: 0.635 local terms energy: -110.144674 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -30.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -317.557743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.557743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.557743 (E_RNA) where: Base-Base interactions energy: -213.623 where: short stacking energy: -100.163 Base-Backbone interact. energy: -0.536 local terms energy: -103.398564 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -13.435 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: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -320.771105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.771105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.771105 (E_RNA) where: Base-Base interactions energy: -212.521 where: short stacking energy: -97.728 Base-Backbone interact. energy: -0.002 local terms energy: -108.248222 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -30.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -268.244193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.244193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.244193 (E_RNA) where: Base-Base interactions energy: -177.196 where: short stacking energy: -76.579 Base-Backbone interact. energy: -0.271 local terms energy: -90.776972 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -22.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -273.346518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.346518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.346518 (E_RNA) where: Base-Base interactions energy: -191.933 where: short stacking energy: -77.322 Base-Backbone interact. energy: -1.652 local terms energy: -79.762027 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -8.253 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: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -280.457253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.457253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.457253 (E_RNA) where: Base-Base interactions energy: -195.690 where: short stacking energy: -81.173 Base-Backbone interact. energy: -0.345 local terms energy: -84.422304 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -24.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -272.123297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.123297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.123297 (E_RNA) where: Base-Base interactions energy: -172.676 where: short stacking energy: -74.708 Base-Backbone interact. energy: -0.233 local terms energy: -99.214280 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -22.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -103.796968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.796968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.796968 (E_RNA) where: Base-Base interactions energy: -46.309 where: short stacking energy: -38.450 Base-Backbone interact. energy: -0.012 local terms energy: -57.475954 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -5.049 tors. eta vs tors. theta energy: 2.026 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: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -99.204051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.204051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.204051 (E_RNA) where: Base-Base interactions energy: -37.838 where: short stacking energy: -28.586 Base-Backbone interact. energy: -0.728 local terms energy: -60.638624 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -2.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -91.237503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.237503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.237503 (E_RNA) where: Base-Base interactions energy: -26.385 where: short stacking energy: -23.699 Base-Backbone interact. energy: -0.247 local terms energy: -64.605723 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: 0.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -327.557323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.557323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.557323 (E_RNA) where: Base-Base interactions energy: -214.376 where: short stacking energy: -100.125 Base-Backbone interact. energy: -1.561 local terms energy: -111.620370 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -31.307 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: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -312.326978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.326978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.326978 (E_RNA) where: Base-Base interactions energy: -211.837 where: short stacking energy: -98.134 Base-Backbone interact. energy: -0.544 local terms energy: -99.946042 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -28.951 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: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -305.698251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.698251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.698251 (E_RNA) where: Base-Base interactions energy: -203.457 where: short stacking energy: -89.091 Base-Backbone interact. energy: -0.102 local terms energy: -102.138654 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -29.084 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: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -275.527691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.527691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.527691 (E_RNA) where: Base-Base interactions energy: -186.416 where: short stacking energy: -76.625 Base-Backbone interact. energy: -0.912 local terms energy: -88.199677 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -19.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -250.127939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.127939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.127939 (E_RNA) where: Base-Base interactions energy: -146.850 where: short stacking energy: -73.853 Base-Backbone interact. energy: -0.597 local terms energy: -102.681271 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -23.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -288.702645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.702645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.702645 (E_RNA) where: Base-Base interactions energy: -193.685 where: short stacking energy: -84.525 Base-Backbone interact. energy: -0.035 local terms energy: -94.982817 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -23.070 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: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -275.670512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.670512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.670512 (E_RNA) where: Base-Base interactions energy: -183.266 where: short stacking energy: -69.075 Base-Backbone interact. energy: -1.336 local terms energy: -91.068102 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -17.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -108.396289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.396289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.396289 (E_RNA) where: Base-Base interactions energy: -44.090 where: short stacking energy: -30.815 Base-Backbone interact. energy: -0.053 local terms energy: -64.252681 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -12.293 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -2.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -118.397965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.397965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.397965 (E_RNA) where: Base-Base interactions energy: -47.233 where: short stacking energy: -33.422 Base-Backbone interact. energy: -0.917 local terms energy: -70.248377 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -4.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -98.138439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.138439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.138439 (E_RNA) where: Base-Base interactions energy: -36.056 where: short stacking energy: -29.554 Base-Backbone interact. energy: -0.386 local terms energy: -61.696589 where: bonds (distance) C4'-P energy: -12.176 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: 0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -327.329440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.329440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.329440 (E_RNA) where: Base-Base interactions energy: -219.298 where: short stacking energy: -103.774 Base-Backbone interact. energy: -0.426 local terms energy: -107.604747 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -13.343 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: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -319.179420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.179420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.179420 (E_RNA) where: Base-Base interactions energy: -209.498 where: short stacking energy: -93.813 Base-Backbone interact. energy: -0.211 local terms energy: -109.470606 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -32.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -314.114713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.114713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.114713 (E_RNA) where: Base-Base interactions energy: -212.101 where: short stacking energy: -89.466 Base-Backbone interact. energy: -0.531 local terms energy: -101.482838 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -28.556 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: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -295.387410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.387410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.387410 (E_RNA) where: Base-Base interactions energy: -197.666 where: short stacking energy: -87.560 Base-Backbone interact. energy: -0.180 local terms energy: -97.542237 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -25.677 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: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -284.295685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.295685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.295685 (E_RNA) where: Base-Base interactions energy: -198.761 where: short stacking energy: -79.878 Base-Backbone interact. energy: -0.184 local terms energy: -85.350844 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -264.781761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.781761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.781761 (E_RNA) where: Base-Base interactions energy: -176.903 where: short stacking energy: -85.618 Base-Backbone interact. energy: -0.259 local terms energy: -87.619781 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -23.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -277.462209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.462209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.462209 (E_RNA) where: Base-Base interactions energy: -183.914 where: short stacking energy: -80.255 Base-Backbone interact. energy: -0.168 local terms energy: -93.380528 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -26.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -109.780873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.780873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.780873 (E_RNA) where: Base-Base interactions energy: -48.299 where: short stacking energy: -33.966 Base-Backbone interact. energy: -0.361 local terms energy: -61.120652 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -11.792 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -4.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -106.104834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.104834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.104834 (E_RNA) where: Base-Base interactions energy: -53.354 where: short stacking energy: -44.226 Base-Backbone interact. energy: 0.555 local terms energy: -53.305610 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -1.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -98.585385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.585385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.585385 (E_RNA) where: Base-Base interactions energy: -33.481 where: short stacking energy: -28.671 Base-Backbone interact. energy: -1.518 local terms energy: -63.586125 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: 2.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -330.273017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.273017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.273017 (E_RNA) where: Base-Base interactions energy: -222.845 where: short stacking energy: -100.065 Base-Backbone interact. energy: -0.561 local terms energy: -106.867445 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -30.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -315.252026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.252026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.252026 (E_RNA) where: Base-Base interactions energy: -214.709 where: short stacking energy: -100.139 Base-Backbone interact. energy: -0.347 local terms energy: -100.196438 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -26.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -309.099844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.099844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.099844 (E_RNA) where: Base-Base interactions energy: -206.268 where: short stacking energy: -94.429 Base-Backbone interact. energy: -0.460 local terms energy: -102.371510 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -10.200 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: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -282.186351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.186351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.186351 (E_RNA) where: Base-Base interactions energy: -192.724 where: short stacking energy: -84.426 Base-Backbone interact. energy: -0.013 local terms energy: -89.449037 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -9.154 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: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -285.523657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.523657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.523657 (E_RNA) where: Base-Base interactions energy: -193.671 where: short stacking energy: -79.252 Base-Backbone interact. energy: -0.712 local terms energy: -91.140755 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -23.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -282.211737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.211737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.211737 (E_RNA) where: Base-Base interactions energy: -186.517 where: short stacking energy: -78.872 Base-Backbone interact. energy: -0.632 local terms energy: -95.063008 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -26.606 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: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -232.267820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.267820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.267820 (E_RNA) where: Base-Base interactions energy: -140.314 where: short stacking energy: -66.760 Base-Backbone interact. energy: -0.061 local terms energy: -91.893033 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -22.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -104.902094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.902094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.902094 (E_RNA) where: Base-Base interactions energy: -34.969 where: short stacking energy: -26.859 Base-Backbone interact. energy: -1.838 local terms energy: -68.095263 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -12.549 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -1.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -94.048130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.048130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.048130 (E_RNA) where: Base-Base interactions energy: -34.510 where: short stacking energy: -34.262 Base-Backbone interact. energy: -0.325 local terms energy: -59.213162 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -5.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -90.436722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.436722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.436722 (E_RNA) where: Base-Base interactions energy: -32.777 where: short stacking energy: -28.454 Base-Backbone interact. energy: -0.630 local terms energy: -57.030209 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -1.550 tors. eta vs tors. theta energy: -7.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -329.838630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.838630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.838630 (E_RNA) where: Base-Base interactions energy: -220.952 where: short stacking energy: -99.792 Base-Backbone interact. energy: 0.014 local terms energy: -108.899679 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -324.971228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.971228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.971228 (E_RNA) where: Base-Base interactions energy: -218.802 where: short stacking energy: -102.647 Base-Backbone interact. energy: -0.676 local terms energy: -105.493789 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -29.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -312.163079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.163079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.163079 (E_RNA) where: Base-Base interactions energy: -212.732 where: short stacking energy: -96.005 Base-Backbone interact. energy: -0.436 local terms energy: -98.995529 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -27.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -273.474948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.474948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.474948 (E_RNA) where: Base-Base interactions energy: -186.874 where: short stacking energy: -76.660 Base-Backbone interact. energy: -0.909 local terms energy: -85.691347 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -27.699 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: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -291.947981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.947981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.947981 (E_RNA) where: Base-Base interactions energy: -198.655 where: short stacking energy: -80.060 Base-Backbone interact. energy: -0.317 local terms energy: -92.976707 where: bonds (distance) C4'-P energy: -11.463 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -24.617 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: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -285.078205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.078205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.078205 (E_RNA) where: Base-Base interactions energy: -201.037 where: short stacking energy: -85.056 Base-Backbone interact. energy: -0.126 local terms energy: -83.915382 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -23.094 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: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -231.222489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.222489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.222489 (E_RNA) where: Base-Base interactions energy: -151.096 where: short stacking energy: -63.629 Base-Backbone interact. energy: -0.097 local terms energy: -80.030160 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -16.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -105.722651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.722651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.722651 (E_RNA) where: Base-Base interactions energy: -40.749 where: short stacking energy: -32.477 Base-Backbone interact. energy: -0.219 local terms energy: -64.754992 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -0.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -96.355299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.355299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.355299 (E_RNA) where: Base-Base interactions energy: -31.814 where: short stacking energy: -31.520 Base-Backbone interact. energy: 0.660 local terms energy: -65.201968 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -11.457 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -5.404 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: 118 Temperature: 1.350000 Total energy: -97.987038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.987038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.987038 (E_RNA) where: Base-Base interactions energy: -31.167 where: short stacking energy: -31.167 Base-Backbone interact. energy: -0.392 local terms energy: -66.427830 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: 0.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -328.173679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.173679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.173679 (E_RNA) where: Base-Base interactions energy: -215.609 where: short stacking energy: -104.025 Base-Backbone interact. energy: -1.729 local terms energy: -110.836282 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -29.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -319.037251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.037251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.037251 (E_RNA) where: Base-Base interactions energy: -219.658 where: short stacking energy: -97.803 Base-Backbone interact. energy: -0.005 local terms energy: -99.373653 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -26.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -305.956177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.956177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.956177 (E_RNA) where: Base-Base interactions energy: -206.569 where: short stacking energy: -95.988 Base-Backbone interact. energy: -0.858 local terms energy: -98.529161 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -26.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -281.987587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.987587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.987587 (E_RNA) where: Base-Base interactions energy: -190.685 where: short stacking energy: -80.961 Base-Backbone interact. energy: -0.684 local terms energy: -90.618539 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -20.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -279.345051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.345051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.345051 (E_RNA) where: Base-Base interactions energy: -185.927 where: short stacking energy: -80.894 Base-Backbone interact. energy: -0.758 local terms energy: -92.659671 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -22.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -256.357259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.357259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.357259 (E_RNA) where: Base-Base interactions energy: -189.659 where: short stacking energy: -69.676 Base-Backbone interact. energy: 0.703 local terms energy: -67.400778 where: bonds (distance) C4'-P energy: -11.660 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -7.777 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -17.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -214.571758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.571758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.571758 (E_RNA) where: Base-Base interactions energy: -141.679 where: short stacking energy: -57.645 Base-Backbone interact. energy: -1.903 local terms energy: -70.989496 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -12.039 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: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -114.088982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.088982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.088982 (E_RNA) where: Base-Base interactions energy: -49.624 where: short stacking energy: -35.285 Base-Backbone interact. energy: 4.806 local terms energy: -69.271818 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -11.332 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -3.129 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: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -102.295159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.295159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.295159 (E_RNA) where: Base-Base interactions energy: -39.583 where: short stacking energy: -39.583 Base-Backbone interact. energy: -0.391 local terms energy: -62.321423 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -6.298 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: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -97.155728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.155728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.155728 (E_RNA) where: Base-Base interactions energy: -37.371 where: short stacking energy: -34.346 Base-Backbone interact. energy: -0.254 local terms energy: -59.530592 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -0.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -324.776803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.776803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.776803 (E_RNA) where: Base-Base interactions energy: -213.175 where: short stacking energy: -98.224 Base-Backbone interact. energy: -0.125 local terms energy: -111.476335 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -14.688 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: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -320.687025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.687025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.687025 (E_RNA) where: Base-Base interactions energy: -215.343 where: short stacking energy: -100.616 Base-Backbone interact. energy: -0.796 local terms energy: -104.548532 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -310.614300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.614300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.614300 (E_RNA) where: Base-Base interactions energy: -214.438 where: short stacking energy: -88.242 Base-Backbone interact. energy: -0.194 local terms energy: -95.982933 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -28.698 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: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -283.691873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.691873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.691873 (E_RNA) where: Base-Base interactions energy: -199.181 where: short stacking energy: -90.769 Base-Backbone interact. energy: -0.310 local terms energy: -84.200377 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -22.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -274.730270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.730270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.730270 (E_RNA) where: Base-Base interactions energy: -180.137 where: short stacking energy: -70.437 Base-Backbone interact. energy: -0.160 local terms energy: -94.433101 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -24.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -216.886725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.886725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.886725 (E_RNA) where: Base-Base interactions energy: -131.958 where: short stacking energy: -59.691 Base-Backbone interact. energy: -0.655 local terms energy: -84.273766 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -17.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -198.730124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.730124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.730124 (E_RNA) where: Base-Base interactions energy: -107.085 where: short stacking energy: -55.470 Base-Backbone interact. energy: -0.248 local terms energy: -91.396534 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -11.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -105.497028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.497028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.497028 (E_RNA) where: Base-Base interactions energy: -36.377 where: short stacking energy: -34.955 Base-Backbone interact. energy: -0.150 local terms energy: -68.969957 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -5.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -108.408409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.408409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.408409 (E_RNA) where: Base-Base interactions energy: -38.187 where: short stacking energy: -38.187 Base-Backbone interact. energy: -0.480 local terms energy: -69.740897 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -6.881 tors. eta vs tors. theta energy: -3.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -99.165593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.165593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.165593 (E_RNA) where: Base-Base interactions energy: -28.872 where: short stacking energy: -28.872 Base-Backbone interact. energy: -0.136 local terms energy: -70.157920 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -3.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -322.517786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.517786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.517786 (E_RNA) where: Base-Base interactions energy: -224.450 where: short stacking energy: -94.859 Base-Backbone interact. energy: -0.002 local terms energy: -98.066285 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -30.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -326.801937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.801937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.801937 (E_RNA) where: Base-Base interactions energy: -213.069 where: short stacking energy: -98.185 Base-Backbone interact. energy: -0.951 local terms energy: -112.782140 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -29.951 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: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -310.112165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.112165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.112165 (E_RNA) where: Base-Base interactions energy: -208.230 where: short stacking energy: -86.201 Base-Backbone interact. energy: -0.004 local terms energy: -101.877310 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -13.171 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: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -273.444688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.444688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.444688 (E_RNA) where: Base-Base interactions energy: -190.726 where: short stacking energy: -77.466 Base-Backbone interact. energy: -0.827 local terms energy: -81.892436 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -19.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -271.794852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.794852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.794852 (E_RNA) where: Base-Base interactions energy: -177.389 where: short stacking energy: -67.474 Base-Backbone interact. energy: -1.348 local terms energy: -93.057790 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -18.283 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: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -236.283453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.283453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.283453 (E_RNA) where: Base-Base interactions energy: -156.263 where: short stacking energy: -59.875 Base-Backbone interact. energy: 0.283 local terms energy: -80.303395 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -16.876 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: 121 Temperature: 1.200000 Total energy: -213.835185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.835185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.835185 (E_RNA) where: Base-Base interactions energy: -136.903 where: short stacking energy: -62.982 Base-Backbone interact. energy: -0.110 local terms energy: -76.822324 where: bonds (distance) C4'-P energy: -11.801 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -15.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -102.036529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.036529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.036529 (E_RNA) where: Base-Base interactions energy: -42.669 where: short stacking energy: -40.716 Base-Backbone interact. energy: -0.079 local terms energy: -59.288041 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -7.803 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: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -104.652878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.652878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.652878 (E_RNA) where: Base-Base interactions energy: -41.807 where: short stacking energy: -31.903 Base-Backbone interact. energy: -0.233 local terms energy: -62.612534 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -8.428 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: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -86.119673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.119673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.119673 (E_RNA) where: Base-Base interactions energy: -33.431 where: short stacking energy: -23.492 Base-Backbone interact. energy: 4.430 local terms energy: -57.118826 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: 0.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -329.890014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.890014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.890014 (E_RNA) where: Base-Base interactions energy: -214.980 where: short stacking energy: -97.804 Base-Backbone interact. energy: -0.269 local terms energy: -114.641308 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -30.949 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: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -316.202432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.202432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.202432 (E_RNA) where: Base-Base interactions energy: -210.879 where: short stacking energy: -95.364 Base-Backbone interact. energy: -0.020 local terms energy: -105.304042 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -284.757210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.757210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.757210 (E_RNA) where: Base-Base interactions energy: -196.957 where: short stacking energy: -74.244 Base-Backbone interact. energy: -1.494 local terms energy: -86.306151 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -22.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -308.833319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.833319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.833319 (E_RNA) where: Base-Base interactions energy: -214.532 where: short stacking energy: -98.459 Base-Backbone interact. energy: 0.320 local terms energy: -94.621803 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -31.013 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: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -271.933021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.933021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.933021 (E_RNA) where: Base-Base interactions energy: -178.159 where: short stacking energy: -79.941 Base-Backbone interact. energy: -0.638 local terms energy: -93.136322 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -21.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -247.496580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.496580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.496580 (E_RNA) where: Base-Base interactions energy: -158.387 where: short stacking energy: -66.210 Base-Backbone interact. energy: -0.709 local terms energy: -88.401128 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -18.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -201.844025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.844025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.844025 (E_RNA) where: Base-Base interactions energy: -129.836 where: short stacking energy: -62.685 Base-Backbone interact. energy: -0.954 local terms energy: -71.054141 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -9.998 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -8.456 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: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -107.566441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.566441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.566441 (E_RNA) where: Base-Base interactions energy: -46.914 where: short stacking energy: -33.053 Base-Backbone interact. energy: -0.284 local terms energy: -60.368672 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -5.545 tors. eta vs tors. theta energy: -6.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -106.381067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.381067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.381067 (E_RNA) where: Base-Base interactions energy: -38.268 where: short stacking energy: -37.982 Base-Backbone interact. energy: -1.878 local terms energy: -66.235039 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -5.748 tors. eta vs tors. theta energy: -8.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -92.429197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.429197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.429197 (E_RNA) where: Base-Base interactions energy: -24.052 where: short stacking energy: -21.357 Base-Backbone interact. energy: -0.090 local terms energy: -68.286674 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -7.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -330.082645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.082645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.082645 (E_RNA) where: Base-Base interactions energy: -216.657 where: short stacking energy: -98.697 Base-Backbone interact. energy: 0.506 local terms energy: -113.931754 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -30.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -317.821802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.821802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.821802 (E_RNA) where: Base-Base interactions energy: -215.570 where: short stacking energy: -102.409 Base-Backbone interact. energy: -1.133 local terms energy: -101.118250 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -31.171 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: 123 Temperature: 1.000000 Total energy: -298.066116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.066116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.066116 (E_RNA) where: Base-Base interactions energy: -202.246 where: short stacking energy: -78.534 Base-Backbone interact. energy: -1.078 local terms energy: -94.741841 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -22.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -299.634749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.634749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.634749 (E_RNA) where: Base-Base interactions energy: -201.620 where: short stacking energy: -85.255 Base-Backbone interact. energy: 0.928 local terms energy: -98.942286 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -25.777 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: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -281.850537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.850537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.850537 (E_RNA) where: Base-Base interactions energy: -199.959 where: short stacking energy: -79.417 Base-Backbone interact. energy: 1.245 local terms energy: -83.136630 where: bonds (distance) C4'-P energy: -10.970 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -22.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -243.210151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.210151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.210151 (E_RNA) where: Base-Base interactions energy: -156.845 where: short stacking energy: -77.044 Base-Backbone interact. energy: -0.216 local terms energy: -86.148603 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -19.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -212.919991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.919991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.919991 (E_RNA) where: Base-Base interactions energy: -132.321 where: short stacking energy: -60.122 Base-Backbone interact. energy: -0.564 local terms energy: -80.034797 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -13.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -103.136808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.136808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.136808 (E_RNA) where: Base-Base interactions energy: -41.283 where: short stacking energy: -32.910 Base-Backbone interact. energy: -0.229 local terms energy: -61.624983 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -2.416 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: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -106.790608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.790608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.790608 (E_RNA) where: Base-Base interactions energy: -56.140 where: short stacking energy: -28.860 Base-Backbone interact. energy: -0.471 local terms energy: -50.179326 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -13.037 flat angles C4'-P-C4' energy: -9.411 flat angles P-C4'-P energy: -7.517 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: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -88.819920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.819920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.819920 (E_RNA) where: Base-Base interactions energy: -27.370 where: short stacking energy: -24.711 Base-Backbone interact. energy: -0.396 local terms energy: -61.053991 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -11.169 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -3.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -326.431317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.431317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.431317 (E_RNA) where: Base-Base interactions energy: -221.580 where: short stacking energy: -99.452 Base-Backbone interact. energy: -1.114 local terms energy: -103.737110 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -26.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -307.605549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.605549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.605549 (E_RNA) where: Base-Base interactions energy: -206.212 where: short stacking energy: -95.945 Base-Backbone interact. energy: -0.001 local terms energy: -101.392517 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -28.808 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: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -311.747942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.747942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.747942 (E_RNA) where: Base-Base interactions energy: -207.275 where: short stacking energy: -91.353 Base-Backbone interact. energy: -0.111 local terms energy: -104.361849 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -17.603 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: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -291.652225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.652225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.652225 (E_RNA) where: Base-Base interactions energy: -190.030 where: short stacking energy: -71.876 Base-Backbone interact. energy: -0.004 local terms energy: -101.618127 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -22.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -278.800536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.800536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.800536 (E_RNA) where: Base-Base interactions energy: -186.698 where: short stacking energy: -80.481 Base-Backbone interact. energy: -0.035 local terms energy: -92.067108 where: bonds (distance) C4'-P energy: -11.328 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -25.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -245.695299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.695299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.695299 (E_RNA) where: Base-Base interactions energy: -160.938 where: short stacking energy: -69.677 Base-Backbone interact. energy: -0.227 local terms energy: -84.530385 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -16.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -206.979488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.979488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.979488 (E_RNA) where: Base-Base interactions energy: -138.968 where: short stacking energy: -65.502 Base-Backbone interact. energy: 0.916 local terms energy: -68.928191 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -12.757 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -16.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -109.802022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.802022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.802022 (E_RNA) where: Base-Base interactions energy: -43.242 where: short stacking energy: -38.891 Base-Backbone interact. energy: -0.054 local terms energy: -66.505542 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -7.592 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: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -110.952152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.952152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.952152 (E_RNA) where: Base-Base interactions energy: -44.818 where: short stacking energy: -44.818 Base-Backbone interact. energy: -0.459 local terms energy: -65.675009 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -7.644 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -13.663 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: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -105.415316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.415316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.415316 (E_RNA) where: Base-Base interactions energy: -36.959 where: short stacking energy: -34.420 Base-Backbone interact. energy: -0.185 local terms energy: -68.271730 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -4.265 tors. eta vs tors. theta energy: -5.075 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: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -323.359060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.359060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.359060 (E_RNA) where: Base-Base interactions energy: -217.447 where: short stacking energy: -99.098 Base-Backbone interact. energy: 0.000 local terms energy: -105.912372 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -28.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -310.908938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.908938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.908938 (E_RNA) where: Base-Base interactions energy: -206.448 where: short stacking energy: -87.419 Base-Backbone interact. energy: -0.430 local terms energy: -104.030750 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -26.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -312.564397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.564397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.564397 (E_RNA) where: Base-Base interactions energy: -210.066 where: short stacking energy: -96.029 Base-Backbone interact. energy: -0.042 local terms energy: -102.456400 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -26.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -306.078858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.078858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.078858 (E_RNA) where: Base-Base interactions energy: -204.495 where: short stacking energy: -91.260 Base-Backbone interact. energy: -0.488 local terms energy: -101.095590 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -28.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -286.591932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.591932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.591932 (E_RNA) where: Base-Base interactions energy: -201.444 where: short stacking energy: -85.936 Base-Backbone interact. energy: -0.175 local terms energy: -84.972659 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -19.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -246.974164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.974164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.974164 (E_RNA) where: Base-Base interactions energy: -163.343 where: short stacking energy: -78.276 Base-Backbone interact. energy: -0.557 local terms energy: -83.073971 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -24.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -190.866953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.866953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.866953 (E_RNA) where: Base-Base interactions energy: -118.421 where: short stacking energy: -55.066 Base-Backbone interact. energy: -1.306 local terms energy: -71.139780 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -8.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -109.476635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.476635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.476635 (E_RNA) where: Base-Base interactions energy: -37.475 where: short stacking energy: -31.389 Base-Backbone interact. energy: -1.010 local terms energy: -70.991441 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -5.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -97.000297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.000297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.000297 (E_RNA) where: Base-Base interactions energy: -39.595 where: short stacking energy: -39.595 Base-Backbone interact. energy: -0.046 local terms energy: -57.358681 where: bonds (distance) C4'-P energy: -8.823 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -1.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -103.396440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.396440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.396440 (E_RNA) where: Base-Base interactions energy: -37.356 where: short stacking energy: -35.084 Base-Backbone interact. energy: -0.371 local terms energy: -65.669844 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -4.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -321.546229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.546229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.546229 (E_RNA) where: Base-Base interactions energy: -214.908 where: short stacking energy: -99.728 Base-Backbone interact. energy: -0.178 local terms energy: -106.460190 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -31.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -310.891025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.891025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.891025 (E_RNA) where: Base-Base interactions energy: -211.006 where: short stacking energy: -96.239 Base-Backbone interact. energy: -1.229 local terms energy: -98.656218 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -14.701 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: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -299.343845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.343845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.343845 (E_RNA) where: Base-Base interactions energy: -200.758 where: short stacking energy: -83.553 Base-Backbone interact. energy: -0.145 local terms energy: -98.440941 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -23.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -318.872150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.872150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.872150 (E_RNA) where: Base-Base interactions energy: -216.392 where: short stacking energy: -98.895 Base-Backbone interact. energy: -0.397 local terms energy: -102.082459 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -30.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -287.106679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.106679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.106679 (E_RNA) where: Base-Base interactions energy: -199.458 where: short stacking energy: -94.478 Base-Backbone interact. energy: -0.208 local terms energy: -87.441373 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -23.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -253.179862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.179862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.179862 (E_RNA) where: Base-Base interactions energy: -161.539 where: short stacking energy: -78.564 Base-Backbone interact. energy: 0.357 local terms energy: -91.998270 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -11.978 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: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -212.491939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.491939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.491939 (E_RNA) where: Base-Base interactions energy: -140.117 where: short stacking energy: -60.049 Base-Backbone interact. energy: -0.260 local terms energy: -72.115010 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -12.177 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -18.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -164.897046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.897046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.897046 (E_RNA) where: Base-Base interactions energy: -88.283 where: short stacking energy: -42.164 Base-Backbone interact. energy: -0.334 local terms energy: -76.279793 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -10.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -110.688354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.688354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.688354 (E_RNA) where: Base-Base interactions energy: -42.898 where: short stacking energy: -42.898 Base-Backbone interact. energy: -0.139 local terms energy: -67.650813 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -5.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -101.050499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.050499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.050499 (E_RNA) where: Base-Base interactions energy: -37.633 where: short stacking energy: -36.625 Base-Backbone interact. energy: -0.293 local terms energy: -63.124807 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -5.693 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: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -328.760498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.760498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.760498 (E_RNA) where: Base-Base interactions energy: -226.394 where: short stacking energy: -95.585 Base-Backbone interact. energy: -0.365 local terms energy: -102.001234 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -27.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -330.315633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.315633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.315633 (E_RNA) where: Base-Base interactions energy: -222.820 where: short stacking energy: -106.378 Base-Backbone interact. energy: -0.430 local terms energy: -107.066154 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -28.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -301.078477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.078477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.078477 (E_RNA) where: Base-Base interactions energy: -200.718 where: short stacking energy: -81.517 Base-Backbone interact. energy: -0.492 local terms energy: -99.868832 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -16.046 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: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -285.583783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.583783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.583783 (E_RNA) where: Base-Base interactions energy: -191.853 where: short stacking energy: -84.768 Base-Backbone interact. energy: -0.006 local terms energy: -93.724323 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -23.356 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: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -306.817095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.817095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.817095 (E_RNA) where: Base-Base interactions energy: -207.949 where: short stacking energy: -90.220 Base-Backbone interact. energy: -1.057 local terms energy: -97.810873 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -26.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -249.300745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.300745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.300745 (E_RNA) where: Base-Base interactions energy: -159.782 where: short stacking energy: -74.812 Base-Backbone interact. energy: -0.085 local terms energy: -89.433814 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -22.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -204.280911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.280911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.280911 (E_RNA) where: Base-Base interactions energy: -131.462 where: short stacking energy: -54.937 Base-Backbone interact. energy: -1.681 local terms energy: -71.137703 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -9.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -97.255275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.255275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.255275 (E_RNA) where: Base-Base interactions energy: -32.633 where: short stacking energy: -32.633 Base-Backbone interact. energy: 0.506 local terms energy: -65.128267 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -3.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -118.965368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.965368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.965368 (E_RNA) where: Base-Base interactions energy: -59.880 where: short stacking energy: -28.404 Base-Backbone interact. energy: 1.542 local terms energy: -60.626928 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: 3.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -93.984756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.984756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.984756 (E_RNA) where: Base-Base interactions energy: -43.428 where: short stacking energy: -40.042 Base-Backbone interact. energy: -0.288 local terms energy: -50.268528 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -11.228 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -0.453 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: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -322.772599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.772599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.772599 (E_RNA) where: Base-Base interactions energy: -219.109 where: short stacking energy: -97.569 Base-Backbone interact. energy: 0.148 local terms energy: -103.812279 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -28.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -322.920619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.920619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.920619 (E_RNA) where: Base-Base interactions energy: -211.142 where: short stacking energy: -91.911 Base-Backbone interact. energy: -0.717 local terms energy: -111.061761 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -30.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -298.385133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.385133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.385133 (E_RNA) where: Base-Base interactions energy: -207.194 where: short stacking energy: -78.318 Base-Backbone interact. energy: -1.575 local terms energy: -89.616957 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -292.070430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.070430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.070430 (E_RNA) where: Base-Base interactions energy: -199.036 where: short stacking energy: -79.846 Base-Backbone interact. energy: -0.363 local terms energy: -92.671883 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -22.969 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: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -297.971240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.971240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.971240 (E_RNA) where: Base-Base interactions energy: -200.819 where: short stacking energy: -88.179 Base-Backbone interact. energy: -0.791 local terms energy: -96.361771 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -27.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -239.948755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.948755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.948755 (E_RNA) where: Base-Base interactions energy: -145.028 where: short stacking energy: -63.163 Base-Backbone interact. energy: -0.001 local terms energy: -94.919455 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -21.379 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: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -210.445787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.445787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.445787 (E_RNA) where: Base-Base interactions energy: -123.462 where: short stacking energy: -48.316 Base-Backbone interact. energy: -0.383 local terms energy: -86.601069 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -11.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -101.730262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.730262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.730262 (E_RNA) where: Base-Base interactions energy: -26.412 where: short stacking energy: -25.540 Base-Backbone interact. energy: 0.107 local terms energy: -75.425060 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: 0.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -97.457850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.457850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.457850 (E_RNA) where: Base-Base interactions energy: -32.142 where: short stacking energy: -28.531 Base-Backbone interact. energy: -0.264 local terms energy: -65.051140 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -2.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -102.036033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.036033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.036033 (E_RNA) where: Base-Base interactions energy: -48.880 where: short stacking energy: -28.512 Base-Backbone interact. energy: -0.160 local terms energy: -52.995619 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -11.277 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -2.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -329.595842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.595842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.595842 (E_RNA) where: Base-Base interactions energy: -223.770 where: short stacking energy: -98.835 Base-Backbone interact. energy: -0.505 local terms energy: -105.320370 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -31.645 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: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -336.369103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.369103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.369103 (E_RNA) where: Base-Base interactions energy: -220.450 where: short stacking energy: -99.047 Base-Backbone interact. energy: -1.957 local terms energy: -113.961308 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -30.055 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: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -299.900584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.900584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.900584 (E_RNA) where: Base-Base interactions energy: -205.790 where: short stacking energy: -77.268 Base-Backbone interact. energy: -1.049 local terms energy: -93.061314 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -23.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -313.431364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.431364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.431364 (E_RNA) where: Base-Base interactions energy: -208.345 where: short stacking energy: -91.560 Base-Backbone interact. energy: -0.117 local terms energy: -104.969809 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -28.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -285.174679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.174679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.174679 (E_RNA) where: Base-Base interactions energy: -201.596 where: short stacking energy: -86.045 Base-Backbone interact. energy: -0.534 local terms energy: -83.044326 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -23.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -237.791022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.791022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.791022 (E_RNA) where: Base-Base interactions energy: -147.747 where: short stacking energy: -74.557 Base-Backbone interact. energy: -0.424 local terms energy: -89.619655 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -21.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -209.513871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.513871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.513871 (E_RNA) where: Base-Base interactions energy: -126.397 where: short stacking energy: -64.123 Base-Backbone interact. energy: -0.188 local terms energy: -82.929781 where: bonds (distance) C4'-P energy: -11.100 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -17.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -105.827288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.827288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.827288 (E_RNA) where: Base-Base interactions energy: -44.015 where: short stacking energy: -40.294 Base-Backbone interact. energy: -0.265 local terms energy: -61.547290 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -2.511 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: 129 Temperature: 1.300000 Total energy: -100.963596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.963596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.963596 (E_RNA) where: Base-Base interactions energy: -37.596 where: short stacking energy: -31.986 Base-Backbone interact. energy: -0.205 local terms energy: -63.162481 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -9.110 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: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -92.913101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.913101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.913101 (E_RNA) where: Base-Base interactions energy: -40.490 where: short stacking energy: -34.185 Base-Backbone interact. energy: -0.328 local terms energy: -52.095039 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -10.152 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -3.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -324.823794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.823794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.823794 (E_RNA) where: Base-Base interactions energy: -227.617 where: short stacking energy: -101.164 Base-Backbone interact. energy: -0.158 local terms energy: -97.048779 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -28.016 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: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -323.118885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.118885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.118885 (E_RNA) where: Base-Base interactions energy: -221.046 where: short stacking energy: -96.735 Base-Backbone interact. energy: -0.265 local terms energy: -101.808205 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -304.866634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.866634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.866634 (E_RNA) where: Base-Base interactions energy: -202.424 where: short stacking energy: -99.372 Base-Backbone interact. energy: -0.014 local terms energy: -102.428268 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -28.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -290.739237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.739237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.739237 (E_RNA) where: Base-Base interactions energy: -196.956 where: short stacking energy: -81.619 Base-Backbone interact. energy: -0.866 local terms energy: -92.917353 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -25.108 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: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -248.704442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.704442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.704442 (E_RNA) where: Base-Base interactions energy: -153.707 where: short stacking energy: -73.449 Base-Backbone interact. energy: -0.029 local terms energy: -94.968502 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -19.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -267.175345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.175345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.175345 (E_RNA) where: Base-Base interactions energy: -180.590 where: short stacking energy: -76.143 Base-Backbone interact. energy: -0.008 local terms energy: -86.576755 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -14.391 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -23.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -211.201858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.201858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.201858 (E_RNA) where: Base-Base interactions energy: -128.555 where: short stacking energy: -54.441 Base-Backbone interact. energy: 1.828 local terms energy: -84.474852 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -13.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -110.487299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.487299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.487299 (E_RNA) where: Base-Base interactions energy: -45.679 where: short stacking energy: -36.295 Base-Backbone interact. energy: -0.263 local terms energy: -64.545648 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -3.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -102.668455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.668455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.668455 (E_RNA) where: Base-Base interactions energy: -43.098 where: short stacking energy: -27.765 Base-Backbone interact. energy: 0.095 local terms energy: -59.666120 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: 0.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -99.512119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.512119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.512119 (E_RNA) where: Base-Base interactions energy: -41.307 where: short stacking energy: -40.007 Base-Backbone interact. energy: -0.542 local terms energy: -57.662796 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -10.999 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -3.960 tors. eta vs tors. theta energy: -4.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -327.160196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.160196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.160196 (E_RNA) where: Base-Base interactions energy: -222.386 where: short stacking energy: -102.970 Base-Backbone interact. energy: -0.080 local terms energy: -104.693796 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -31.744 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: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -321.559016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.559016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.559016 (E_RNA) where: Base-Base interactions energy: -216.832 where: short stacking energy: -100.813 Base-Backbone interact. energy: -1.129 local terms energy: -103.597540 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -29.758 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: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -303.626007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.626007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.626007 (E_RNA) where: Base-Base interactions energy: -209.936 where: short stacking energy: -97.573 Base-Backbone interact. energy: -0.065 local terms energy: -93.624988 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -25.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -283.664115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.664115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.664115 (E_RNA) where: Base-Base interactions energy: -183.385 where: short stacking energy: -81.301 Base-Backbone interact. energy: -0.696 local terms energy: -99.583293 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -25.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -241.837022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.837022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.837022 (E_RNA) where: Base-Base interactions energy: -158.704 where: short stacking energy: -77.790 Base-Backbone interact. energy: -0.178 local terms energy: -82.955647 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -22.093 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: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -218.237875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.237875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.237875 (E_RNA) where: Base-Base interactions energy: -141.930 where: short stacking energy: -65.543 Base-Backbone interact. energy: -0.279 local terms energy: -76.028977 where: bonds (distance) C4'-P energy: -8.538 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -13.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -247.547890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.547890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.547890 (E_RNA) where: Base-Base interactions energy: -166.743 where: short stacking energy: -62.969 Base-Backbone interact. energy: -0.033 local terms energy: -80.772686 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -11.590 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -16.323 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: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -100.950358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.950358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.950358 (E_RNA) where: Base-Base interactions energy: -43.048 where: short stacking energy: -34.403 Base-Backbone interact. energy: -0.068 local terms energy: -57.834719 where: bonds (distance) C4'-P energy: -8.236 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -5.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -135.356971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.356971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.356971 (E_RNA) where: Base-Base interactions energy: -82.872 where: short stacking energy: -43.121 Base-Backbone interact. energy: -0.048 local terms energy: -52.436268 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -15.224 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -3.809 tors. eta vs tors. theta energy: -4.407 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: 131 Temperature: 1.350000 Total energy: -94.423741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.423741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.423741 (E_RNA) where: Base-Base interactions energy: -34.370 where: short stacking energy: -34.370 Base-Backbone interact. energy: -0.126 local terms energy: -59.928523 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -8.481 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -4.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -320.542254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.542254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.542254 (E_RNA) where: Base-Base interactions energy: -210.356 where: short stacking energy: -95.225 Base-Backbone interact. energy: -0.283 local terms energy: -109.903918 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -28.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -319.156775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.156775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.156775 (E_RNA) where: Base-Base interactions energy: -207.866 where: short stacking energy: -89.278 Base-Backbone interact. energy: -0.950 local terms energy: -110.341530 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -27.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -306.246112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.246112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.246112 (E_RNA) where: Base-Base interactions energy: -203.362 where: short stacking energy: -89.258 Base-Backbone interact. energy: -0.813 local terms energy: -102.070894 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -30.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -300.524859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.524859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.524859 (E_RNA) where: Base-Base interactions energy: -208.239 where: short stacking energy: -99.413 Base-Backbone interact. energy: -0.051 local terms energy: -92.235412 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -31.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -241.968866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.968866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.968866 (E_RNA) where: Base-Base interactions energy: -154.898 where: short stacking energy: -75.617 Base-Backbone interact. energy: -0.253 local terms energy: -86.817640 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -20.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -246.690949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.690949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.690949 (E_RNA) where: Base-Base interactions energy: -164.588 where: short stacking energy: -78.949 Base-Backbone interact. energy: 0.695 local terms energy: -82.797738 where: bonds (distance) C4'-P energy: -10.592 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -24.389 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: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -255.200774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.200774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.200774 (E_RNA) where: Base-Base interactions energy: -170.224 where: short stacking energy: -76.368 Base-Backbone interact. energy: -0.017 local terms energy: -84.959281 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -20.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -145.005631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.005631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.005631 (E_RNA) where: Base-Base interactions energy: -81.992 where: short stacking energy: -45.911 Base-Backbone interact. energy: -0.966 local terms energy: -62.046804 where: bonds (distance) C4'-P energy: -12.275 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -5.222 tors. eta vs tors. theta energy: -7.791 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: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -99.035108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.035108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.035108 (E_RNA) where: Base-Base interactions energy: -41.614 where: short stacking energy: -19.746 Base-Backbone interact. energy: 0.939 local terms energy: -58.360001 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -5.523 tors. eta vs tors. theta energy: 3.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -108.100267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.100267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.100267 (E_RNA) where: Base-Base interactions energy: -45.624 where: short stacking energy: -29.946 Base-Backbone interact. energy: -0.691 local terms energy: -61.785439 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: 3.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -328.167926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.167926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.167926 (E_RNA) where: Base-Base interactions energy: -221.757 where: short stacking energy: -104.214 Base-Backbone interact. energy: -0.103 local terms energy: -106.307881 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -30.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -304.901379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.901379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.901379 (E_RNA) where: Base-Base interactions energy: -210.432 where: short stacking energy: -87.012 Base-Backbone interact. energy: -0.075 local terms energy: -94.394639 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -25.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -313.185638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.185638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.185638 (E_RNA) where: Base-Base interactions energy: -212.767 where: short stacking energy: -91.659 Base-Backbone interact. energy: -0.770 local terms energy: -99.648796 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -25.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -312.162357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.162357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.162357 (E_RNA) where: Base-Base interactions energy: -205.028 where: short stacking energy: -92.007 Base-Backbone interact. energy: -0.694 local terms energy: -106.440379 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -29.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -245.524540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.524540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.524540 (E_RNA) where: Base-Base interactions energy: -161.378 where: short stacking energy: -59.254 Base-Backbone interact. energy: -0.492 local terms energy: -83.654383 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -12.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -247.570524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.570524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.570524 (E_RNA) where: Base-Base interactions energy: -151.746 where: short stacking energy: -64.296 Base-Backbone interact. energy: -1.029 local terms energy: -94.795296 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -19.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -229.622069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.622069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.622069 (E_RNA) where: Base-Base interactions energy: -149.235 where: short stacking energy: -75.221 Base-Backbone interact. energy: 1.202 local terms energy: -81.589071 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -21.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -128.919838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.919838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.919838 (E_RNA) where: Base-Base interactions energy: -75.337 where: short stacking energy: -45.851 Base-Backbone interact. energy: -1.425 local terms energy: -52.158017 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -7.204 flat angles P-C4'-P energy: -4.756 tors. eta vs tors. theta energy: -5.153 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: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -98.040465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.040465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.040465 (E_RNA) where: Base-Base interactions energy: -45.264 where: short stacking energy: -36.893 Base-Backbone interact. energy: -1.611 local terms energy: -51.165522 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -12.258 flat angles P-C4'-P energy: -4.366 tors. eta vs tors. theta energy: -0.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -95.027862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.027862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.027862 (E_RNA) where: Base-Base interactions energy: -37.718 where: short stacking energy: -18.144 Base-Backbone interact. energy: -0.457 local terms energy: -56.853538 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -4.494 tors. eta vs tors. theta energy: 2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -331.808453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.808453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.808453 (E_RNA) where: Base-Base interactions energy: -227.100 where: short stacking energy: -102.582 Base-Backbone interact. energy: -0.266 local terms energy: -104.442526 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -30.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -311.543134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.543134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.543134 (E_RNA) where: Base-Base interactions energy: -221.007 where: short stacking energy: -88.311 Base-Backbone interact. energy: -0.278 local terms energy: -90.258147 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -24.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -321.027065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.027065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.027065 (E_RNA) where: Base-Base interactions energy: -216.011 where: short stacking energy: -97.555 Base-Backbone interact. energy: -2.063 local terms energy: -102.953026 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -30.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -308.796616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.796616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.796616 (E_RNA) where: Base-Base interactions energy: -202.381 where: short stacking energy: -96.764 Base-Backbone interact. energy: -0.420 local terms energy: -105.995910 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -30.263 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: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -273.054293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.054293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.054293 (E_RNA) where: Base-Base interactions energy: -191.936 where: short stacking energy: -86.431 Base-Backbone interact. energy: -0.234 local terms energy: -80.884182 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -20.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -230.403353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.403353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.403353 (E_RNA) where: Base-Base interactions energy: -148.742 where: short stacking energy: -67.214 Base-Backbone interact. energy: -0.339 local terms energy: -81.322011 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -17.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -240.812384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.812384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.812384 (E_RNA) where: Base-Base interactions energy: -158.978 where: short stacking energy: -76.151 Base-Backbone interact. energy: 0.937 local terms energy: -82.771872 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -17.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -111.663458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.663458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.663458 (E_RNA) where: Base-Base interactions energy: -46.222 where: short stacking energy: -33.986 Base-Backbone interact. energy: 0.771 local terms energy: -66.212834 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -15.224 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -16.097 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: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -87.754026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.754026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.754026 (E_RNA) where: Base-Base interactions energy: -26.659 where: short stacking energy: -23.690 Base-Backbone interact. energy: 0.322 local terms energy: -61.417317 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -0.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -83.943410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.943410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.943410 (E_RNA) where: Base-Base interactions energy: -19.674 where: short stacking energy: -14.406 Base-Backbone interact. energy: -0.329 local terms energy: -63.940569 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -10.371 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -1.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -325.749125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.749125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.749125 (E_RNA) where: Base-Base interactions energy: -218.840 where: short stacking energy: -101.036 Base-Backbone interact. energy: -2.157 local terms energy: -104.751826 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -31.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -325.180499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.180499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.180499 (E_RNA) where: Base-Base interactions energy: -217.893 where: short stacking energy: -97.048 Base-Backbone interact. energy: -0.431 local terms energy: -106.856687 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -29.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -292.052022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.052022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.052022 (E_RNA) where: Base-Base interactions energy: -201.153 where: short stacking energy: -81.679 Base-Backbone interact. energy: -0.395 local terms energy: -90.504276 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -23.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -308.476942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.476942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.476942 (E_RNA) where: Base-Base interactions energy: -215.123 where: short stacking energy: -92.965 Base-Backbone interact. energy: -0.014 local terms energy: -93.340451 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -25.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -263.887915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.887915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.887915 (E_RNA) where: Base-Base interactions energy: -172.180 where: short stacking energy: -71.656 Base-Backbone interact. energy: -0.906 local terms energy: -90.801299 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -250.004506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.004506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.004506 (E_RNA) where: Base-Base interactions energy: -165.091 where: short stacking energy: -77.294 Base-Backbone interact. energy: -0.701 local terms energy: -84.211955 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -19.288 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: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -237.067634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.067634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.067634 (E_RNA) where: Base-Base interactions energy: -149.349 where: short stacking energy: -72.538 Base-Backbone interact. energy: -0.080 local terms energy: -87.638078 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -17.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -106.869442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.869442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.869442 (E_RNA) where: Base-Base interactions energy: -40.255 where: short stacking energy: -40.255 Base-Backbone interact. energy: -0.174 local terms energy: -66.440001 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -7.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -110.153837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.153837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.153837 (E_RNA) where: Base-Base interactions energy: -58.075 where: short stacking energy: -44.743 Base-Backbone interact. energy: -0.393 local terms energy: -51.686087 where: bonds (distance) C4'-P energy: -11.946 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -6.210 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -5.862 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: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -98.466879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.466879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.466879 (E_RNA) where: Base-Base interactions energy: -34.335 where: short stacking energy: -30.509 Base-Backbone interact. energy: -0.989 local terms energy: -63.142322 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -11.108 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -16.623 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: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -327.037751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.037751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.037751 (E_RNA) where: Base-Base interactions energy: -219.250 where: short stacking energy: -99.697 Base-Backbone interact. energy: -1.747 local terms energy: -106.041074 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -30.085 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: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -324.175255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.175255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.175255 (E_RNA) where: Base-Base interactions energy: -221.382 where: short stacking energy: -100.547 Base-Backbone interact. energy: -0.629 local terms energy: -102.163862 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -30.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -309.253081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.253081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.253081 (E_RNA) where: Base-Base interactions energy: -208.703 where: short stacking energy: -92.496 Base-Backbone interact. energy: -1.130 local terms energy: -99.419712 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -28.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -295.528435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.528435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.528435 (E_RNA) where: Base-Base interactions energy: -193.495 where: short stacking energy: -86.615 Base-Backbone interact. energy: -0.807 local terms energy: -101.226754 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -15.276 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: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -242.940472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.940472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.940472 (E_RNA) where: Base-Base interactions energy: -153.360 where: short stacking energy: -66.355 Base-Backbone interact. energy: -0.412 local terms energy: -89.168716 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -16.329 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: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -259.502225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.502225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.502225 (E_RNA) where: Base-Base interactions energy: -171.779 where: short stacking energy: -69.076 Base-Backbone interact. energy: -0.097 local terms energy: -87.626697 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -18.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -228.555778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.555778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.555778 (E_RNA) where: Base-Base interactions energy: -142.772 where: short stacking energy: -60.328 Base-Backbone interact. energy: -0.098 local terms energy: -85.686047 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -15.529 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: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -110.416999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.416999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.416999 (E_RNA) where: Base-Base interactions energy: -50.226 where: short stacking energy: -42.345 Base-Backbone interact. energy: -0.256 local terms energy: -59.934899 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -4.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -109.341047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.341047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.341047 (E_RNA) where: Base-Base interactions energy: -47.183 where: short stacking energy: -45.814 Base-Backbone interact. energy: -0.459 local terms energy: -61.698988 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -4.874 tors. eta vs tors. theta energy: -5.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -98.137773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.137773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.137773 (E_RNA) where: Base-Base interactions energy: -43.972 where: short stacking energy: -31.522 Base-Backbone interact. energy: -0.271 local terms energy: -53.894249 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -11.352 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -1.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -331.709759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.709759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.709759 (E_RNA) where: Base-Base interactions energy: -226.959 where: short stacking energy: -106.710 Base-Backbone interact. energy: -2.376 local terms energy: -102.373878 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -29.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -312.142388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.142388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.142388 (E_RNA) where: Base-Base interactions energy: -216.646 where: short stacking energy: -94.349 Base-Backbone interact. energy: 0.569 local terms energy: -96.065429 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -29.086 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: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -309.583440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.583440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.583440 (E_RNA) where: Base-Base interactions energy: -220.402 where: short stacking energy: -94.283 Base-Backbone interact. energy: 1.951 local terms energy: -91.132371 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -10.488 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -30.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -295.940343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.940343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.940343 (E_RNA) where: Base-Base interactions energy: -195.636 where: short stacking energy: -81.966 Base-Backbone interact. energy: -1.116 local terms energy: -99.189063 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -25.417 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: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -256.032963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.032963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.032963 (E_RNA) where: Base-Base interactions energy: -158.763 where: short stacking energy: -71.661 Base-Backbone interact. energy: -0.081 local terms energy: -97.189006 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -24.171 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: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -245.583062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.583062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.583062 (E_RNA) where: Base-Base interactions energy: -154.906 where: short stacking energy: -74.282 Base-Backbone interact. energy: -0.083 local terms energy: -90.593701 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -21.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -286.254996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.254996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.254996 (E_RNA) where: Base-Base interactions energy: -197.965 where: short stacking energy: -80.609 Base-Backbone interact. energy: -0.603 local terms energy: -87.687346 where: bonds (distance) C4'-P energy: -9.804 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -26.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -108.399813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.399813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.399813 (E_RNA) where: Base-Base interactions energy: -38.690 where: short stacking energy: -33.630 Base-Backbone interact. energy: 1.519 local terms energy: -71.228741 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -6.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -100.122410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.122410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.122410 (E_RNA) where: Base-Base interactions energy: -34.701 where: short stacking energy: -30.690 Base-Backbone interact. energy: -0.689 local terms energy: -64.732414 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -5.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -89.625444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.625444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.625444 (E_RNA) where: Base-Base interactions energy: -34.687 where: short stacking energy: -22.716 Base-Backbone interact. energy: 1.668 local terms energy: -56.606770 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -10.174 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -0.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -324.924643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.924643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.924643 (E_RNA) where: Base-Base interactions energy: -216.930 where: short stacking energy: -95.122 Base-Backbone interact. energy: -0.339 local terms energy: -107.655918 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -29.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -315.938759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.938759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.938759 (E_RNA) where: Base-Base interactions energy: -210.217 where: short stacking energy: -91.195 Base-Backbone interact. energy: -0.102 local terms energy: -105.619667 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -16.287 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: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -315.854216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.854216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.854216 (E_RNA) where: Base-Base interactions energy: -212.143 where: short stacking energy: -94.016 Base-Backbone interact. energy: -0.119 local terms energy: -103.592386 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -26.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -291.519761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.519761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.519761 (E_RNA) where: Base-Base interactions energy: -191.200 where: short stacking energy: -79.190 Base-Backbone interact. energy: -0.005 local terms energy: -100.314778 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -24.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -262.494459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.494459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.494459 (E_RNA) where: Base-Base interactions energy: -166.044 where: short stacking energy: -75.349 Base-Backbone interact. energy: -0.323 local terms energy: -96.126583 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -19.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -249.394088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.394088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.394088 (E_RNA) where: Base-Base interactions energy: -162.110 where: short stacking energy: -73.437 Base-Backbone interact. energy: -0.054 local terms energy: -87.229946 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -24.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -247.935854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.935854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.935854 (E_RNA) where: Base-Base interactions energy: -168.693 where: short stacking energy: -73.592 Base-Backbone interact. energy: 0.452 local terms energy: -79.694892 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -14.664 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: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -111.753365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.753365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.753365 (E_RNA) where: Base-Base interactions energy: -44.211 where: short stacking energy: -41.263 Base-Backbone interact. energy: -0.433 local terms energy: -67.109063 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -5.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -146.034662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.034662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.034662 (E_RNA) where: Base-Base interactions energy: -77.574 where: short stacking energy: -30.072 Base-Backbone interact. energy: -0.350 local terms energy: -68.111419 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -5.090 tors. eta vs tors. theta energy: -6.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -101.585953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.585953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.585953 (E_RNA) where: Base-Base interactions energy: -35.571 where: short stacking energy: -35.571 Base-Backbone interact. energy: 1.197 local terms energy: -67.212544 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -12.164 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -4.911 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: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -326.244201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.244201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.244201 (E_RNA) where: Base-Base interactions energy: -221.354 where: short stacking energy: -102.279 Base-Backbone interact. energy: -0.030 local terms energy: -104.859590 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -28.746 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: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -321.756295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.756295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.756295 (E_RNA) where: Base-Base interactions energy: -213.837 where: short stacking energy: -97.608 Base-Backbone interact. energy: -1.246 local terms energy: -106.673242 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -30.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -312.296013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.296013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.296013 (E_RNA) where: Base-Base interactions energy: -208.381 where: short stacking energy: -95.010 Base-Backbone interact. energy: -0.421 local terms energy: -103.493275 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -28.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -260.464792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.464792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.464792 (E_RNA) where: Base-Base interactions energy: -170.770 where: short stacking energy: -82.578 Base-Backbone interact. energy: -0.377 local terms energy: -89.316969 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -21.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -280.407033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.407033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.407033 (E_RNA) where: Base-Base interactions energy: -189.795 where: short stacking energy: -84.343 Base-Backbone interact. energy: -0.017 local terms energy: -90.595008 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -26.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -260.894201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.894201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.894201 (E_RNA) where: Base-Base interactions energy: -175.301 where: short stacking energy: -71.707 Base-Backbone interact. energy: 0.050 local terms energy: -85.643782 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -17.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -235.851327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.851327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.851327 (E_RNA) where: Base-Base interactions energy: -162.580 where: short stacking energy: -73.753 Base-Backbone interact. energy: -0.275 local terms energy: -72.997099 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -3.888 tors. eta vs tors. theta energy: -21.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -111.096599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.096599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.096599 (E_RNA) where: Base-Base interactions energy: -49.679 where: short stacking energy: -45.990 Base-Backbone interact. energy: -1.049 local terms energy: -60.369162 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -10.515 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -3.757 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: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -109.350932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.350932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.350932 (E_RNA) where: Base-Base interactions energy: -38.044 where: short stacking energy: -31.472 Base-Backbone interact. energy: -0.237 local terms energy: -71.070140 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -0.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -103.742538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.742538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.742538 (E_RNA) where: Base-Base interactions energy: -45.654 where: short stacking energy: -30.582 Base-Backbone interact. energy: -0.166 local terms energy: -57.922008 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -10.442 flat angles P-C4'-P energy: -7.187 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: 140 Temperature: 0.900000 Total energy: -329.681228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.681228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.681228 (E_RNA) where: Base-Base interactions energy: -217.826 where: short stacking energy: -99.036 Base-Backbone interact. energy: -1.191 local terms energy: -110.663572 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -29.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -327.087509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.087509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.087509 (E_RNA) where: Base-Base interactions energy: -226.460 where: short stacking energy: -102.340 Base-Backbone interact. energy: -0.011 local terms energy: -100.616736 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -31.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -320.202231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.202231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.202231 (E_RNA) where: Base-Base interactions energy: -220.867 where: short stacking energy: -102.138 Base-Backbone interact. energy: -1.346 local terms energy: -97.988973 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -29.609 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: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -262.783212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.783212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.783212 (E_RNA) where: Base-Base interactions energy: -169.442 where: short stacking energy: -82.082 Base-Backbone interact. energy: -0.292 local terms energy: -93.048863 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -23.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -273.942360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.942360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.942360 (E_RNA) where: Base-Base interactions energy: -184.725 where: short stacking energy: -79.240 Base-Backbone interact. energy: -0.014 local terms energy: -89.203380 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -20.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -246.330690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.330690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.330690 (E_RNA) where: Base-Base interactions energy: -162.693 where: short stacking energy: -61.115 Base-Backbone interact. energy: -1.097 local terms energy: -82.540579 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -17.081 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: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -210.882204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.882204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.882204 (E_RNA) where: Base-Base interactions energy: -133.801 where: short stacking energy: -67.223 Base-Backbone interact. energy: -0.565 local terms energy: -76.516775 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -10.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -107.969490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.969490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.969490 (E_RNA) where: Base-Base interactions energy: -41.857 where: short stacking energy: -39.500 Base-Backbone interact. energy: -0.525 local terms energy: -65.587473 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -105.338190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.338190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.338190 (E_RNA) where: Base-Base interactions energy: -41.579 where: short stacking energy: -28.496 Base-Backbone interact. energy: -0.378 local terms energy: -63.381896 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -1.406 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: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -97.788918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.788918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.788918 (E_RNA) where: Base-Base interactions energy: -33.029 where: short stacking energy: -32.456 Base-Backbone interact. energy: -0.093 local terms energy: -64.666119 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -7.927 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -7.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -328.176441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.176441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.176441 (E_RNA) where: Base-Base interactions energy: -218.307 where: short stacking energy: -101.844 Base-Backbone interact. energy: -1.088 local terms energy: -108.781302 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -326.973170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.973170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.973170 (E_RNA) where: Base-Base interactions energy: -220.012 where: short stacking energy: -96.828 Base-Backbone interact. energy: -0.655 local terms energy: -106.305579 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -29.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -319.794198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.794198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.794198 (E_RNA) where: Base-Base interactions energy: -224.927 where: short stacking energy: -90.575 Base-Backbone interact. energy: -0.138 local terms energy: -94.728590 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -10.673 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: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -264.003759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.003759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.003759 (E_RNA) where: Base-Base interactions energy: -171.700 where: short stacking energy: -85.916 Base-Backbone interact. energy: -0.210 local terms energy: -92.093223 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -25.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -274.619824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.619824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.619824 (E_RNA) where: Base-Base interactions energy: -176.628 where: short stacking energy: -77.068 Base-Backbone interact. energy: -0.014 local terms energy: -97.977202 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -14.393 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: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -231.311903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.311903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.311903 (E_RNA) where: Base-Base interactions energy: -148.566 where: short stacking energy: -72.731 Base-Backbone interact. energy: -0.273 local terms energy: -82.473296 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -16.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -238.647058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.647058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.647058 (E_RNA) where: Base-Base interactions energy: -169.167 where: short stacking energy: -63.707 Base-Backbone interact. energy: -0.040 local terms energy: -69.439895 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: -15.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -114.056197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.056197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.056197 (E_RNA) where: Base-Base interactions energy: -42.849 where: short stacking energy: -42.849 Base-Backbone interact. energy: 0.484 local terms energy: -71.691501 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -5.403 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: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -105.213124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.213124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.213124 (E_RNA) where: Base-Base interactions energy: -47.008 where: short stacking energy: -37.462 Base-Backbone interact. energy: -0.482 local terms energy: -57.722442 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -11.367 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -2.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -106.481725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.481725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.481725 (E_RNA) where: Base-Base interactions energy: -40.820 where: short stacking energy: -40.820 Base-Backbone interact. energy: -0.099 local terms energy: -65.562666 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -13.287 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: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -314.429907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.429907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.429907 (E_RNA) where: Base-Base interactions energy: -208.911 where: short stacking energy: -95.447 Base-Backbone interact. energy: -0.351 local terms energy: -105.167441 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -24.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -318.624674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.624674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.624674 (E_RNA) where: Base-Base interactions energy: -212.665 where: short stacking energy: -96.613 Base-Backbone interact. energy: -0.045 local terms energy: -105.915416 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -28.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -321.985273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.985273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.985273 (E_RNA) where: Base-Base interactions energy: -217.946 where: short stacking energy: -98.150 Base-Backbone interact. energy: -1.344 local terms energy: -102.695499 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -30.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -293.905034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.905034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.905034 (E_RNA) where: Base-Base interactions energy: -196.720 where: short stacking energy: -87.112 Base-Backbone interact. energy: 0.443 local terms energy: -97.627616 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -25.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -240.329217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.329217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.329217 (E_RNA) where: Base-Base interactions energy: -161.706 where: short stacking energy: -82.064 Base-Backbone interact. energy: -0.021 local terms energy: -78.603043 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -11.176 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -21.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -269.363005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.363005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.363005 (E_RNA) where: Base-Base interactions energy: -175.723 where: short stacking energy: -75.613 Base-Backbone interact. energy: -0.734 local terms energy: -92.906525 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -23.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -241.308599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.308599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.308599 (E_RNA) where: Base-Base interactions energy: -151.380 where: short stacking energy: -69.149 Base-Backbone interact. energy: -0.133 local terms energy: -89.795960 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -14.848 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: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -112.169670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.169670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.169670 (E_RNA) where: Base-Base interactions energy: -41.686 where: short stacking energy: -37.329 Base-Backbone interact. energy: -0.118 local terms energy: -70.365818 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -9.262 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -6.200 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: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -95.911059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.911059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.911059 (E_RNA) where: Base-Base interactions energy: -35.170 where: short stacking energy: -28.252 Base-Backbone interact. energy: -0.751 local terms energy: -59.989951 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -12.336 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: 0.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -107.248893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.248893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248893 (E_RNA) where: Base-Base interactions energy: -39.073 where: short stacking energy: -38.993 Base-Backbone interact. energy: -0.039 local terms energy: -68.137549 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -7.831 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: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -327.209525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.209525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.209525 (E_RNA) where: Base-Base interactions energy: -223.114 where: short stacking energy: -105.208 Base-Backbone interact. energy: 0.614 local terms energy: -104.709972 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -15.147 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: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -317.511427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.511427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.511427 (E_RNA) where: Base-Base interactions energy: -212.794 where: short stacking energy: -97.176 Base-Backbone interact. energy: -0.083 local terms energy: -104.634378 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -28.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -314.727289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.727289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.727289 (E_RNA) where: Base-Base interactions energy: -210.657 where: short stacking energy: -103.509 Base-Backbone interact. energy: -0.720 local terms energy: -103.351022 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -27.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -297.829126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.829126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.829126 (E_RNA) where: Base-Base interactions energy: -204.897 where: short stacking energy: -94.466 Base-Backbone interact. energy: 0.024 local terms energy: -92.955968 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -257.331906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.331906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.331906 (E_RNA) where: Base-Base interactions energy: -163.650 where: short stacking energy: -70.969 Base-Backbone interact. energy: 2.007 local terms energy: -95.689435 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -23.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -273.766228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.766228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.766228 (E_RNA) where: Base-Base interactions energy: -187.067 where: short stacking energy: -76.515 Base-Backbone interact. energy: -0.020 local terms energy: -86.679241 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -24.094 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: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -259.269808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.269808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.269808 (E_RNA) where: Base-Base interactions energy: -173.569 where: short stacking energy: -67.684 Base-Backbone interact. energy: -0.877 local terms energy: -84.823592 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -21.426 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: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -114.795287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.795287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.795287 (E_RNA) where: Base-Base interactions energy: -38.518 where: short stacking energy: -38.518 Base-Backbone interact. energy: 2.980 local terms energy: -79.257632 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -11.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -100.062000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.062000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.062000 (E_RNA) where: Base-Base interactions energy: -44.779 where: short stacking energy: -34.255 Base-Backbone interact. energy: 1.258 local terms energy: -56.541185 where: bonds (distance) C4'-P energy: -10.561 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -4.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -96.822882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.822882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.822882 (E_RNA) where: Base-Base interactions energy: -40.204 where: short stacking energy: -24.444 Base-Backbone interact. energy: -0.839 local terms energy: -55.779978 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -12.458 flat angles P-C4'-P energy: -6.508 tors. eta vs tors. theta energy: 1.048 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: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -329.387224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.387224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.387224 (E_RNA) where: Base-Base interactions energy: -222.993 where: short stacking energy: -99.967 Base-Backbone interact. energy: -0.787 local terms energy: -105.607275 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -30.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -317.200899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.200899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.200899 (E_RNA) where: Base-Base interactions energy: -212.464 where: short stacking energy: -99.008 Base-Backbone interact. energy: 0.424 local terms energy: -105.160223 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -31.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -313.609872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.609872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.609872 (E_RNA) where: Base-Base interactions energy: -214.083 where: short stacking energy: -98.797 Base-Backbone interact. energy: -0.001 local terms energy: -99.525800 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -28.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -304.746494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.746494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.746494 (E_RNA) where: Base-Base interactions energy: -205.395 where: short stacking energy: -92.624 Base-Backbone interact. energy: -0.421 local terms energy: -98.930688 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -13.148 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: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -273.520956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.520956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.520956 (E_RNA) where: Base-Base interactions energy: -185.935 where: short stacking energy: -78.453 Base-Backbone interact. energy: -0.116 local terms energy: -87.470031 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -19.597 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: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -254.643590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.643590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.643590 (E_RNA) where: Base-Base interactions energy: -160.650 where: short stacking energy: -79.737 Base-Backbone interact. energy: -0.105 local terms energy: -93.887922 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -22.752 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: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -252.872047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.872047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.872047 (E_RNA) where: Base-Base interactions energy: -169.080 where: short stacking energy: -67.809 Base-Backbone interact. energy: -0.187 local terms energy: -83.605245 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -115.590025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.590025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.590025 (E_RNA) where: Base-Base interactions energy: -45.330 where: short stacking energy: -31.748 Base-Backbone interact. energy: -0.036 local terms energy: -70.224336 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -10.078 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: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -107.159127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.159127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.159127 (E_RNA) where: Base-Base interactions energy: -40.062 where: short stacking energy: -39.919 Base-Backbone interact. energy: -0.314 local terms energy: -66.784006 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -10.750 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -7.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -90.523482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.523482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.523482 (E_RNA) where: Base-Base interactions energy: -39.829 where: short stacking energy: -37.901 Base-Backbone interact. energy: -0.373 local terms energy: -50.321321 where: bonds (distance) C4'-P energy: -8.358 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -0.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -329.814192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.814192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.814192 (E_RNA) where: Base-Base interactions energy: -217.406 where: short stacking energy: -105.278 Base-Backbone interact. energy: -0.008 local terms energy: -112.400287 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -28.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -313.273948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.273948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.273948 (E_RNA) where: Base-Base interactions energy: -203.699 where: short stacking energy: -93.017 Base-Backbone interact. energy: -0.090 local terms energy: -109.484728 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -29.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -316.942144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.942144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.942144 (E_RNA) where: Base-Base interactions energy: -212.054 where: short stacking energy: -93.916 Base-Backbone interact. energy: -0.549 local terms energy: -104.339005 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -314.018630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.018630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.018630 (E_RNA) where: Base-Base interactions energy: -211.346 where: short stacking energy: -94.183 Base-Backbone interact. energy: -0.148 local terms energy: -102.524011 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -276.027922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.027922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.027922 (E_RNA) where: Base-Base interactions energy: -200.303 where: short stacking energy: -74.972 Base-Backbone interact. energy: -1.194 local terms energy: -74.530780 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -20.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -254.749698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.749698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.749698 (E_RNA) where: Base-Base interactions energy: -167.082 where: short stacking energy: -67.026 Base-Backbone interact. energy: -0.419 local terms energy: -87.248753 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -20.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -247.715324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.715324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.715324 (E_RNA) where: Base-Base interactions energy: -160.042 where: short stacking energy: -81.157 Base-Backbone interact. energy: -1.134 local terms energy: -86.540169 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -17.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -111.851861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.851861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.851861 (E_RNA) where: Base-Base interactions energy: -42.147 where: short stacking energy: -42.147 Base-Backbone interact. energy: -0.286 local terms energy: -69.418614 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -6.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -89.427684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.427684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.427684 (E_RNA) where: Base-Base interactions energy: -37.114 where: short stacking energy: -22.049 Base-Backbone interact. energy: -0.207 local terms energy: -52.106748 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: 1.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -95.471205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.471205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.471205 (E_RNA) where: Base-Base interactions energy: -32.842 where: short stacking energy: -31.827 Base-Backbone interact. energy: -0.079 local terms energy: -62.550539 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: 0.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -329.299988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.299988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.299988 (E_RNA) where: Base-Base interactions energy: -220.988 where: short stacking energy: -102.218 Base-Backbone interact. energy: -1.275 local terms energy: -107.036974 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -30.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -312.590043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.590043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.590043 (E_RNA) where: Base-Base interactions energy: -212.768 where: short stacking energy: -96.599 Base-Backbone interact. energy: -0.156 local terms energy: -99.666250 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -27.700 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: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -312.716429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.716429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.716429 (E_RNA) where: Base-Base interactions energy: -207.091 where: short stacking energy: -91.265 Base-Backbone interact. energy: 0.700 local terms energy: -106.325507 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -29.705 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: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -305.418194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.418194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.418194 (E_RNA) where: Base-Base interactions energy: -204.276 where: short stacking energy: -92.946 Base-Backbone interact. energy: -0.609 local terms energy: -100.532802 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -25.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -285.152920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.152920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.152920 (E_RNA) where: Base-Base interactions energy: -185.204 where: short stacking energy: -85.181 Base-Backbone interact. energy: -0.018 local terms energy: -99.930786 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -27.354 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: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -245.563303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.563303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.563303 (E_RNA) where: Base-Base interactions energy: -151.773 where: short stacking energy: -73.315 Base-Backbone interact. energy: -0.020 local terms energy: -93.769768 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -23.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -219.214550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.214550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.214550 (E_RNA) where: Base-Base interactions energy: -150.533 where: short stacking energy: -70.519 Base-Backbone interact. energy: -0.954 local terms energy: -67.727219 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -5.386 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -6.727 tors. eta vs tors. theta energy: -21.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -108.241740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.241740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.241740 (E_RNA) where: Base-Base interactions energy: -37.840 where: short stacking energy: -37.709 Base-Backbone interact. energy: -0.316 local terms energy: -70.085221 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -6.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -136.415932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.415932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.415932 (E_RNA) where: Base-Base interactions energy: -82.106 where: short stacking energy: -35.989 Base-Backbone interact. energy: -0.235 local terms energy: -54.075005 where: bonds (distance) C4'-P energy: -7.938 bonds (distance) P-C4' energy: -12.579 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -2.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -90.560457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.560457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.560457 (E_RNA) where: Base-Base interactions energy: -35.649 where: short stacking energy: -35.649 Base-Backbone interact. energy: -0.252 local terms energy: -54.659377 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -8.649 flat angles C4'-P-C4' energy: -11.578 flat angles P-C4'-P energy: -15.060 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: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -342.409861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.409861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.409861 (E_RNA) where: Base-Base interactions energy: -240.492 where: short stacking energy: -106.151 Base-Backbone interact. energy: -0.055 local terms energy: -101.863614 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -31.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -308.589798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.589798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.589798 (E_RNA) where: Base-Base interactions energy: -205.683 where: short stacking energy: -91.532 Base-Backbone interact. energy: -0.240 local terms energy: -102.666863 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -24.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -325.917492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.917492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.917492 (E_RNA) where: Base-Base interactions energy: -218.445 where: short stacking energy: -101.159 Base-Backbone interact. energy: -2.402 local terms energy: -105.070445 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -31.802 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: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -289.902824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.902824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.902824 (E_RNA) where: Base-Base interactions energy: -200.106 where: short stacking energy: -74.739 Base-Backbone interact. energy: -0.065 local terms energy: -89.732371 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -22.437 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: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -303.909542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.909542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.909542 (E_RNA) where: Base-Base interactions energy: -198.463 where: short stacking energy: -95.090 Base-Backbone interact. energy: -0.315 local terms energy: -105.131170 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -29.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -254.868722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.868722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.868722 (E_RNA) where: Base-Base interactions energy: -175.548 where: short stacking energy: -76.529 Base-Backbone interact. energy: -0.084 local terms energy: -79.237370 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -8.099 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -21.742 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: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -258.606324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.606324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.606324 (E_RNA) where: Base-Base interactions energy: -162.210 where: short stacking energy: -86.584 Base-Backbone interact. energy: -0.421 local terms energy: -95.975238 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -15.015 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: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -169.245708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.245708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.245708 (E_RNA) where: Base-Base interactions energy: -103.797 where: short stacking energy: -55.241 Base-Backbone interact. energy: -0.104 local terms energy: -65.344024 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -11.352 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: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -90.191057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.191057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.191057 (E_RNA) where: Base-Base interactions energy: -34.099 where: short stacking energy: -25.693 Base-Backbone interact. energy: -0.391 local terms energy: -55.700968 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: 5.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -100.559250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.559250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.559250 (E_RNA) where: Base-Base interactions energy: -42.452 where: short stacking energy: -36.327 Base-Backbone interact. energy: -0.306 local terms energy: -57.801519 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -12.198 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -328.348045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.348045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.348045 (E_RNA) where: Base-Base interactions energy: -216.016 where: short stacking energy: -93.283 Base-Backbone interact. energy: -1.325 local terms energy: -111.007141 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -17.875 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: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -320.309485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.309485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.309485 (E_RNA) where: Base-Base interactions energy: -220.265 where: short stacking energy: -97.202 Base-Backbone interact. energy: -0.298 local terms energy: -99.746883 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -29.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -310.497566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.497566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.497566 (E_RNA) where: Base-Base interactions energy: -202.411 where: short stacking energy: -88.703 Base-Backbone interact. energy: -1.494 local terms energy: -106.593219 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -27.599 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: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -289.804326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.804326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.804326 (E_RNA) where: Base-Base interactions energy: -200.746 where: short stacking energy: -80.527 Base-Backbone interact. energy: -0.118 local terms energy: -88.939785 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -298.506534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.506534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.506534 (E_RNA) where: Base-Base interactions energy: -198.085 where: short stacking energy: -85.190 Base-Backbone interact. energy: -0.020 local terms energy: -100.402129 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -271.551499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.551499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.551499 (E_RNA) where: Base-Base interactions energy: -190.489 where: short stacking energy: -72.328 Base-Backbone interact. energy: -0.199 local terms energy: -80.863795 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -19.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -181.561493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.561493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.561493 (E_RNA) where: Base-Base interactions energy: -93.702 where: short stacking energy: -49.748 Base-Backbone interact. energy: -0.127 local terms energy: -87.732580 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -8.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -184.913177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.913177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.913177 (E_RNA) where: Base-Base interactions energy: -104.882 where: short stacking energy: -66.806 Base-Backbone interact. energy: -0.140 local terms energy: -79.891240 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -18.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -102.241667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.241667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.241667 (E_RNA) where: Base-Base interactions energy: -38.707 where: short stacking energy: -38.707 Base-Backbone interact. energy: -0.502 local terms energy: -63.032288 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -11.644 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -4.992 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: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -93.598512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.598512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.598512 (E_RNA) where: Base-Base interactions energy: -28.615 where: short stacking energy: -28.615 Base-Backbone interact. energy: -0.747 local terms energy: -64.236173 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -3.409 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: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -331.421947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.421947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.421947 (E_RNA) where: Base-Base interactions energy: -223.791 where: short stacking energy: -106.062 Base-Backbone interact. energy: -0.063 local terms energy: -107.567997 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -31.975 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: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -309.811526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.811526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.811526 (E_RNA) where: Base-Base interactions energy: -202.614 where: short stacking energy: -92.237 Base-Backbone interact. energy: -0.066 local terms energy: -107.131448 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -15.473 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: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -313.448234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.448234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.448234 (E_RNA) where: Base-Base interactions energy: -215.860 where: short stacking energy: -91.815 Base-Backbone interact. energy: -0.651 local terms energy: -96.936862 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -29.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -309.586636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.586636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.586636 (E_RNA) where: Base-Base interactions energy: -213.075 where: short stacking energy: -96.095 Base-Backbone interact. energy: -0.055 local terms energy: -96.456179 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -28.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -282.717336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.717336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.717336 (E_RNA) where: Base-Base interactions energy: -191.151 where: short stacking energy: -78.093 Base-Backbone interact. energy: -0.148 local terms energy: -91.418583 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -24.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -252.773201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.773201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.773201 (E_RNA) where: Base-Base interactions energy: -172.352 where: short stacking energy: -72.886 Base-Backbone interact. energy: -0.738 local terms energy: -79.683088 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -16.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -191.961959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.961959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.961959 (E_RNA) where: Base-Base interactions energy: -111.590 where: short stacking energy: -63.029 Base-Backbone interact. energy: -0.327 local terms energy: -80.045178 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -17.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -164.230557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.230557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.230557 (E_RNA) where: Base-Base interactions energy: -101.611 where: short stacking energy: -56.161 Base-Backbone interact. energy: -0.948 local terms energy: -61.671119 where: bonds (distance) C4'-P energy: -11.820 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -11.979 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: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -106.601504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.601504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.601504 (E_RNA) where: Base-Base interactions energy: -39.344 where: short stacking energy: -30.844 Base-Backbone interact. energy: -1.193 local terms energy: -66.064028 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -0.111 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: 149 Temperature: 1.350000 Total energy: -99.372733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.372733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.372733 (E_RNA) where: Base-Base interactions energy: -31.473 where: short stacking energy: -31.473 Base-Backbone interact. energy: 0.327 local terms energy: -68.226830 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -3.704 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: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -324.300930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.300930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.300930 (E_RNA) where: Base-Base interactions energy: -222.885 where: short stacking energy: -99.081 Base-Backbone interact. energy: -0.050 local terms energy: -101.365873 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -28.682 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: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -318.678559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.678559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.678559 (E_RNA) where: Base-Base interactions energy: -220.660 where: short stacking energy: -99.777 Base-Backbone interact. energy: -0.234 local terms energy: -97.784503 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -31.212 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: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -319.352077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.352077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.352077 (E_RNA) where: Base-Base interactions energy: -211.407 where: short stacking energy: -90.699 Base-Backbone interact. energy: -0.211 local terms energy: -107.733861 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -27.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -305.985000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.985000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.985000 (E_RNA) where: Base-Base interactions energy: -201.457 where: short stacking energy: -86.534 Base-Backbone interact. energy: -0.163 local terms energy: -104.365144 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -29.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -280.772638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.772638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.772638 (E_RNA) where: Base-Base interactions energy: -189.108 where: short stacking energy: -74.505 Base-Backbone interact. energy: -0.908 local terms energy: -90.756430 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -19.902 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: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -265.666760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.666760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.666760 (E_RNA) where: Base-Base interactions energy: -176.628 where: short stacking energy: -74.061 Base-Backbone interact. energy: -0.114 local terms energy: -88.924891 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -23.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -127.080479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.080479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.080479 (E_RNA) where: Base-Base interactions energy: -58.607 where: short stacking energy: -37.575 Base-Backbone interact. energy: -0.365 local terms energy: -68.108273 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -3.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -176.402640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.402640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.402640 (E_RNA) where: Base-Base interactions energy: -113.126 where: short stacking energy: -44.731 Base-Backbone interact. energy: -0.916 local terms energy: -62.359976 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -12.838 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -6.632 tors. eta vs tors. theta energy: -8.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -95.857153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.857153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.857153 (E_RNA) where: Base-Base interactions energy: -34.472 where: short stacking energy: -34.095 Base-Backbone interact. energy: 0.684 local terms energy: -62.069221 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: 0.268 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: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -93.259411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.259411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.259411 (E_RNA) where: Base-Base interactions energy: -39.049 where: short stacking energy: -24.739 Base-Backbone interact. energy: 0.202 local terms energy: -54.412146 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: 1.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -318.777320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.777320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.777320 (E_RNA) where: Base-Base interactions energy: -214.318 where: short stacking energy: -95.288 Base-Backbone interact. energy: -0.339 local terms energy: -104.120026 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -27.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -327.021945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.021945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.021945 (E_RNA) where: Base-Base interactions energy: -221.608 where: short stacking energy: -97.819 Base-Backbone interact. energy: -0.010 local terms energy: -105.404072 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -28.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -309.349865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.349865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.349865 (E_RNA) where: Base-Base interactions energy: -219.502 where: short stacking energy: -98.161 Base-Backbone interact. energy: -0.002 local terms energy: -89.846013 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -26.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -296.104262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.104262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.104262 (E_RNA) where: Base-Base interactions energy: -202.886 where: short stacking energy: -92.728 Base-Backbone interact. energy: -0.490 local terms energy: -92.728121 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -30.299 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: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -286.562836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.562836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.562836 (E_RNA) where: Base-Base interactions energy: -189.411 where: short stacking energy: -77.750 Base-Backbone interact. energy: -0.011 local terms energy: -97.140905 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -26.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -284.522808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.522808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.522808 (E_RNA) where: Base-Base interactions energy: -192.555 where: short stacking energy: -85.830 Base-Backbone interact. energy: -0.335 local terms energy: -91.632619 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -25.587 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: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -138.331551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.331551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.331551 (E_RNA) where: Base-Base interactions energy: -69.839 where: short stacking energy: -40.696 Base-Backbone interact. energy: -0.382 local terms energy: -68.110540 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -5.527 tors. eta vs tors. theta energy: -4.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -168.961345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.961345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.961345 (E_RNA) where: Base-Base interactions energy: -95.541 where: short stacking energy: -52.213 Base-Backbone interact. energy: 1.027 local terms energy: -74.447793 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -11.480 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -9.887 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: 151 Temperature: 1.300000 Total energy: -111.154091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.154091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.154091 (E_RNA) where: Base-Base interactions energy: -39.619 where: short stacking energy: -39.060 Base-Backbone interact. energy: -0.112 local terms energy: -71.422891 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -5.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -98.240270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.240270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.240270 (E_RNA) where: Base-Base interactions energy: -48.362 where: short stacking energy: -29.338 Base-Backbone interact. energy: 4.945 local terms energy: -54.822987 where: bonds (distance) C4'-P energy: -10.605 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: 3.116 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: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -330.222266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.222266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.222266 (E_RNA) where: Base-Base interactions energy: -226.711 where: short stacking energy: -105.093 Base-Backbone interact. energy: -0.001 local terms energy: -103.510116 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -29.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -315.498931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.498931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.498931 (E_RNA) where: Base-Base interactions energy: -206.790 where: short stacking energy: -96.548 Base-Backbone interact. energy: -0.973 local terms energy: -107.736081 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -27.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -323.272217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.272217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.272217 (E_RNA) where: Base-Base interactions energy: -219.151 where: short stacking energy: -102.599 Base-Backbone interact. energy: -0.304 local terms energy: -103.816593 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -32.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -302.888992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.888992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.888992 (E_RNA) where: Base-Base interactions energy: -203.393 where: short stacking energy: -91.670 Base-Backbone interact. energy: -0.001 local terms energy: -99.494524 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -14.030 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: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -285.272254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.272254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.272254 (E_RNA) where: Base-Base interactions energy: -196.118 where: short stacking energy: -76.284 Base-Backbone interact. energy: -0.412 local terms energy: -88.742356 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -294.740051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.740051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.740051 (E_RNA) where: Base-Base interactions energy: -196.495 where: short stacking energy: -85.630 Base-Backbone interact. energy: -0.607 local terms energy: -97.638041 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -29.586 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: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -191.539037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.539037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.539037 (E_RNA) where: Base-Base interactions energy: -113.584 where: short stacking energy: -60.157 Base-Backbone interact. energy: -0.314 local terms energy: -77.641841 where: bonds (distance) C4'-P energy: -11.365 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -18.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -107.990630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.990630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.990630 (E_RNA) where: Base-Base interactions energy: -34.180 where: short stacking energy: -33.694 Base-Backbone interact. energy: -0.266 local terms energy: -73.544682 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -8.602 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: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -104.829722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.829722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.829722 (E_RNA) where: Base-Base interactions energy: -46.023 where: short stacking energy: -44.992 Base-Backbone interact. energy: -0.204 local terms energy: -58.602580 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -12.435 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -13.499 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: 152 Temperature: 1.350000 Total energy: -97.994404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.994404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.994404 (E_RNA) where: Base-Base interactions energy: -32.970 where: short stacking energy: -23.043 Base-Backbone interact. energy: -1.005 local terms energy: -64.019035 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -0.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -317.630313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.630313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.630313 (E_RNA) where: Base-Base interactions energy: -212.231 where: short stacking energy: -93.302 Base-Backbone interact. energy: -0.148 local terms energy: -105.250948 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -322.838493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.838493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.838493 (E_RNA) where: Base-Base interactions energy: -213.183 where: short stacking energy: -97.970 Base-Backbone interact. energy: -0.686 local terms energy: -108.969507 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -29.024 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: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -314.894785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.894785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.894785 (E_RNA) where: Base-Base interactions energy: -212.454 where: short stacking energy: -99.030 Base-Backbone interact. energy: -0.018 local terms energy: -102.423183 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -27.364 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: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -294.601074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.601074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.601074 (E_RNA) where: Base-Base interactions energy: -210.900 where: short stacking energy: -82.918 Base-Backbone interact. energy: -0.100 local terms energy: -83.601664 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -25.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -310.112050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.112050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.112050 (E_RNA) where: Base-Base interactions energy: -207.786 where: short stacking energy: -100.243 Base-Backbone interact. energy: -0.578 local terms energy: -101.748341 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -30.377 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: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -207.744712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.744712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.744712 (E_RNA) where: Base-Base interactions energy: -124.826 where: short stacking energy: -70.567 Base-Backbone interact. energy: -0.249 local terms energy: -82.669760 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -15.737 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: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -270.062779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.062779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.062779 (E_RNA) where: Base-Base interactions energy: -177.316 where: short stacking energy: -77.325 Base-Backbone interact. energy: -0.014 local terms energy: -92.732295 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -21.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -117.406770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.406770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.406770 (E_RNA) where: Base-Base interactions energy: -55.989 where: short stacking energy: -29.663 Base-Backbone interact. energy: -0.714 local terms energy: -60.703700 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: 0.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -97.189335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.189335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.189335 (E_RNA) where: Base-Base interactions energy: -49.033 where: short stacking energy: -34.741 Base-Backbone interact. energy: -0.662 local terms energy: -47.494367 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -2.361 tors. eta vs tors. theta energy: 2.198 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: 153 Temperature: 1.350000 Total energy: -97.373605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.373605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.373605 (E_RNA) where: Base-Base interactions energy: -35.387 where: short stacking energy: -22.170 Base-Backbone interact. energy: -0.006 local terms energy: -61.981014 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -13.238 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: 0.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -324.262433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.262433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.262433 (E_RNA) where: Base-Base interactions energy: -217.745 where: short stacking energy: -98.547 Base-Backbone interact. energy: -0.328 local terms energy: -106.189566 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -314.415742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.415742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.415742 (E_RNA) where: Base-Base interactions energy: -213.604 where: short stacking energy: -97.880 Base-Backbone interact. energy: -0.158 local terms energy: -100.654180 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -307.444957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.444957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.444957 (E_RNA) where: Base-Base interactions energy: -209.154 where: short stacking energy: -101.485 Base-Backbone interact. energy: -0.649 local terms energy: -97.642164 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -29.772 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: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -281.901610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.901610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.901610 (E_RNA) where: Base-Base interactions energy: -190.809 where: short stacking energy: -69.013 Base-Backbone interact. energy: -0.179 local terms energy: -90.914061 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -18.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -206.772408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.772408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.772408 (E_RNA) where: Base-Base interactions energy: -121.301 where: short stacking energy: -72.479 Base-Backbone interact. energy: -0.090 local terms energy: -85.381187 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -20.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -289.081539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.081539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.081539 (E_RNA) where: Base-Base interactions energy: -187.192 where: short stacking energy: -82.799 Base-Backbone interact. energy: 1.166 local terms energy: -103.055038 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -26.399 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: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -263.467851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.467851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.467851 (E_RNA) where: Base-Base interactions energy: -171.411 where: short stacking energy: -67.949 Base-Backbone interact. energy: -0.043 local terms energy: -92.014327 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -23.341 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: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -104.444245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.444245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.444245 (E_RNA) where: Base-Base interactions energy: -41.660 where: short stacking energy: -35.262 Base-Backbone interact. energy: 0.553 local terms energy: -63.337654 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: 0.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -101.647189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.647189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.647189 (E_RNA) where: Base-Base interactions energy: -40.349 where: short stacking energy: -31.616 Base-Backbone interact. energy: -0.264 local terms energy: -61.033865 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -9.004 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: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -101.001055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.001055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.001055 (E_RNA) where: Base-Base interactions energy: -40.223 where: short stacking energy: -30.291 Base-Backbone interact. energy: -0.292 local terms energy: -60.486134 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -5.778 tors. eta vs tors. theta energy: -1.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -332.834856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.834856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.834856 (E_RNA) where: Base-Base interactions energy: -225.156 where: short stacking energy: -103.732 Base-Backbone interact. energy: -0.000 local terms energy: -107.678926 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -31.647 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: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -315.690998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.690998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.690998 (E_RNA) where: Base-Base interactions energy: -209.107 where: short stacking energy: -96.685 Base-Backbone interact. energy: -0.114 local terms energy: -106.469806 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -28.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -312.387690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.387690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.387690 (E_RNA) where: Base-Base interactions energy: -211.574 where: short stacking energy: -95.729 Base-Backbone interact. energy: -0.032 local terms energy: -100.781876 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -29.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -288.143591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.143591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.143591 (E_RNA) where: Base-Base interactions energy: -195.493 where: short stacking energy: -74.638 Base-Backbone interact. energy: -0.183 local terms energy: -92.467563 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -21.207 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: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -198.355273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.355273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.355273 (E_RNA) where: Base-Base interactions energy: -118.909 where: short stacking energy: -56.872 Base-Backbone interact. energy: -0.125 local terms energy: -79.321275 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -14.746 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: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -293.019391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.019391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.019391 (E_RNA) where: Base-Base interactions energy: -201.427 where: short stacking energy: -91.819 Base-Backbone interact. energy: 0.056 local terms energy: -91.648735 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -11.604 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -29.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -249.170843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.170843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.170843 (E_RNA) where: Base-Base interactions energy: -184.690 where: short stacking energy: -74.702 Base-Backbone interact. energy: -0.252 local terms energy: -64.228863 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -11.420 flat angles C4'-P-C4' energy: -9.353 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -19.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -111.736990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.736990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.736990 (E_RNA) where: Base-Base interactions energy: -52.239 where: short stacking energy: -38.416 Base-Backbone interact. energy: 4.109 local terms energy: -63.607147 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -1.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -113.743820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.743820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.743820 (E_RNA) where: Base-Base interactions energy: -43.547 where: short stacking energy: -41.496 Base-Backbone interact. energy: -0.078 local terms energy: -70.118369 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -5.642 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: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -91.005915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.005915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.005915 (E_RNA) where: Base-Base interactions energy: -32.945 where: short stacking energy: -32.945 Base-Backbone interact. energy: -0.291 local terms energy: -57.770006 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -6.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -320.221540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.221540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.221540 (E_RNA) where: Base-Base interactions energy: -211.033 where: short stacking energy: -100.085 Base-Backbone interact. energy: -0.002 local terms energy: -109.186853 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -30.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -321.312322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.312322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.312322 (E_RNA) where: Base-Base interactions energy: -214.173 where: short stacking energy: -93.803 Base-Backbone interact. energy: -0.107 local terms energy: -107.032381 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -18.762 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: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -318.272387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.272387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.272387 (E_RNA) where: Base-Base interactions energy: -217.721 where: short stacking energy: -102.567 Base-Backbone interact. energy: 0.118 local terms energy: -100.669359 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -29.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -282.938340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.938340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.938340 (E_RNA) where: Base-Base interactions energy: -188.199 where: short stacking energy: -79.867 Base-Backbone interact. energy: -0.315 local terms energy: -94.424164 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -23.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -300.878491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.878491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.878491 (E_RNA) where: Base-Base interactions energy: -191.154 where: short stacking energy: -85.125 Base-Backbone interact. energy: -0.072 local terms energy: -109.652089 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -28.079 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: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -207.783182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.783182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.783182 (E_RNA) where: Base-Base interactions energy: -121.258 where: short stacking energy: -65.423 Base-Backbone interact. energy: -0.769 local terms energy: -85.755547 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -15.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -260.120491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.120491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.120491 (E_RNA) where: Base-Base interactions energy: -168.519 where: short stacking energy: -78.163 Base-Backbone interact. energy: -0.431 local terms energy: -91.170394 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -20.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -110.626462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.626462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.626462 (E_RNA) where: Base-Base interactions energy: -48.961 where: short stacking energy: -43.625 Base-Backbone interact. energy: -0.040 local terms energy: -61.624653 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -2.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -112.611109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.611109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.611109 (E_RNA) where: Base-Base interactions energy: -55.910 where: short stacking energy: -33.916 Base-Backbone interact. energy: 0.240 local terms energy: -56.941004 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -6.294 tors. eta vs tors. theta energy: 2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -103.262244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.262244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.262244 (E_RNA) where: Base-Base interactions energy: -33.733 where: short stacking energy: -33.733 Base-Backbone interact. energy: -0.567 local terms energy: -68.962087 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -4.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -321.395306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.395306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.395306 (E_RNA) where: Base-Base interactions energy: -214.807 where: short stacking energy: -95.091 Base-Backbone interact. energy: -0.285 local terms energy: -106.303566 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -30.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -305.292510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.292510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.292510 (E_RNA) where: Base-Base interactions energy: -202.810 where: short stacking energy: -91.011 Base-Backbone interact. energy: -0.099 local terms energy: -102.383178 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -25.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -321.326391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.326391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.326391 (E_RNA) where: Base-Base interactions energy: -222.962 where: short stacking energy: -104.580 Base-Backbone interact. energy: 0.312 local terms energy: -98.676629 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -13.610 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: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -305.694320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.694320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.694320 (E_RNA) where: Base-Base interactions energy: -201.370 where: short stacking energy: -91.372 Base-Backbone interact. energy: -0.019 local terms energy: -104.305728 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -29.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -283.966212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.966212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.966212 (E_RNA) where: Base-Base interactions energy: -188.247 where: short stacking energy: -79.398 Base-Backbone interact. energy: -0.196 local terms energy: -95.522592 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -20.951 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: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -252.632218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.632218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.632218 (E_RNA) where: Base-Base interactions energy: -165.108 where: short stacking energy: -72.875 Base-Backbone interact. energy: -0.094 local terms energy: -87.430177 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -12.281 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -23.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -167.153669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.153669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.153669 (E_RNA) where: Base-Base interactions energy: -89.974 where: short stacking energy: -53.611 Base-Backbone interact. energy: -0.085 local terms energy: -77.094432 where: bonds (distance) C4'-P energy: -12.429 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -7.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -117.457339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.457339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.457339 (E_RNA) where: Base-Base interactions energy: -69.820 where: short stacking energy: -25.655 Base-Backbone interact. energy: -0.277 local terms energy: -47.360929 where: bonds (distance) C4'-P energy: -7.714 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -9.663 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: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -96.184668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.184668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.184668 (E_RNA) where: Base-Base interactions energy: -44.446 where: short stacking energy: -36.043 Base-Backbone interact. energy: -0.587 local terms energy: -51.151027 where: bonds (distance) C4'-P energy: -9.731 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: 0.429 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: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -91.723256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.723256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.723256 (E_RNA) where: Base-Base interactions energy: -31.747 where: short stacking energy: -20.599 Base-Backbone interact. energy: -0.177 local terms energy: -59.799386 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -11.638 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -1.663 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: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -315.667160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.667160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.667160 (E_RNA) where: Base-Base interactions energy: -218.476 where: short stacking energy: -98.658 Base-Backbone interact. energy: -0.137 local terms energy: -97.053750 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -24.508 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: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -322.539643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.539643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.539643 (E_RNA) where: Base-Base interactions energy: -220.852 where: short stacking energy: -96.658 Base-Backbone interact. energy: -1.124 local terms energy: -100.563278 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -311.731531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.731531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.731531 (E_RNA) where: Base-Base interactions energy: -209.879 where: short stacking energy: -98.018 Base-Backbone interact. energy: -0.224 local terms energy: -101.628237 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -310.223435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.223435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.223435 (E_RNA) where: Base-Base interactions energy: -211.525 where: short stacking energy: -91.083 Base-Backbone interact. energy: -0.113 local terms energy: -98.585420 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -281.150638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.150638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.150638 (E_RNA) where: Base-Base interactions energy: -187.203 where: short stacking energy: -80.312 Base-Backbone interact. energy: -0.942 local terms energy: -93.005573 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -21.602 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: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -265.171224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.171224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.171224 (E_RNA) where: Base-Base interactions energy: -177.108 where: short stacking energy: -72.229 Base-Backbone interact. energy: -0.616 local terms energy: -87.446425 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -17.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -114.747006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.747006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.747006 (E_RNA) where: Base-Base interactions energy: -44.761 where: short stacking energy: -33.245 Base-Backbone interact. energy: -0.156 local terms energy: -69.830585 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -5.846 tors. eta vs tors. theta energy: -4.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -151.694656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.694656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.694656 (E_RNA) where: Base-Base interactions energy: -83.431 where: short stacking energy: -40.020 Base-Backbone interact. energy: -0.296 local terms energy: -67.967489 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -9.643 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: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -101.669234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.669234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.669234 (E_RNA) where: Base-Base interactions energy: -33.568 where: short stacking energy: -23.938 Base-Backbone interact. energy: -0.310 local terms energy: -67.790765 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: 1.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -89.939112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.939112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.939112 (E_RNA) where: Base-Base interactions energy: -30.435 where: short stacking energy: -29.239 Base-Backbone interact. energy: -0.908 local terms energy: -58.596590 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: 5.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -320.411079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.411079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.411079 (E_RNA) where: Base-Base interactions energy: -215.933 where: short stacking energy: -102.296 Base-Backbone interact. energy: -0.135 local terms energy: -104.343197 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -14.535 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: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -320.518205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.518205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.518205 (E_RNA) where: Base-Base interactions energy: -213.512 where: short stacking energy: -95.030 Base-Backbone interact. energy: -0.076 local terms energy: -106.930653 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -29.621 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: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -309.959307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.959307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.959307 (E_RNA) where: Base-Base interactions energy: -212.542 where: short stacking energy: -88.837 Base-Backbone interact. energy: -0.031 local terms energy: -97.386041 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -31.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -309.358469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.358469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.358469 (E_RNA) where: Base-Base interactions energy: -207.971 where: short stacking energy: -93.784 Base-Backbone interact. energy: -0.244 local terms energy: -101.144289 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -30.199 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: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -277.664205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.664205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.664205 (E_RNA) where: Base-Base interactions energy: -187.362 where: short stacking energy: -75.602 Base-Backbone interact. energy: -0.810 local terms energy: -89.492889 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -22.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -265.775306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.775306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.775306 (E_RNA) where: Base-Base interactions energy: -183.299 where: short stacking energy: -70.261 Base-Backbone interact. energy: -1.581 local terms energy: -80.895622 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -15.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -119.778728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.778728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.778728 (E_RNA) where: Base-Base interactions energy: -45.246 where: short stacking energy: -45.246 Base-Backbone interact. energy: -0.132 local terms energy: -74.400564 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -5.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -103.616818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.616818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.616818 (E_RNA) where: Base-Base interactions energy: -41.139 where: short stacking energy: -18.977 Base-Backbone interact. energy: -0.362 local terms energy: -62.115705 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: 4.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -104.334975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.334975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.334975 (E_RNA) where: Base-Base interactions energy: -42.373 where: short stacking energy: -42.373 Base-Backbone interact. energy: -0.289 local terms energy: -61.673683 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -4.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -102.525908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.525908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.525908 (E_RNA) where: Base-Base interactions energy: -42.830 where: short stacking energy: -31.630 Base-Backbone interact. energy: 0.114 local terms energy: -59.809867 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -10.136 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -2.648 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: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -325.435544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.435544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.435544 (E_RNA) where: Base-Base interactions energy: -214.170 where: short stacking energy: -98.179 Base-Backbone interact. energy: -0.011 local terms energy: -111.255028 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -30.852 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: 160 Temperature: 0.950000 Total energy: -302.808826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.808826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.808826 (E_RNA) where: Base-Base interactions energy: -208.268 where: short stacking energy: -93.628 Base-Backbone interact. energy: 0.233 local terms energy: -94.773705 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -23.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -314.118591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.118591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.118591 (E_RNA) where: Base-Base interactions energy: -218.740 where: short stacking energy: -97.654 Base-Backbone interact. energy: -0.311 local terms energy: -95.067377 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -320.569812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.569812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.569812 (E_RNA) where: Base-Base interactions energy: -212.093 where: short stacking energy: -95.769 Base-Backbone interact. energy: -0.153 local terms energy: -108.324670 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -30.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -274.206330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.206330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.206330 (E_RNA) where: Base-Base interactions energy: -175.834 where: short stacking energy: -77.385 Base-Backbone interact. energy: -2.679 local terms energy: -95.692528 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -22.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -247.540681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.540681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.540681 (E_RNA) where: Base-Base interactions energy: -155.202 where: short stacking energy: -69.052 Base-Backbone interact. energy: -0.718 local terms energy: -91.620725 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -20.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -129.238475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.238475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.238475 (E_RNA) where: Base-Base interactions energy: -48.973 where: short stacking energy: -45.271 Base-Backbone interact. energy: -1.827 local terms energy: -78.438558 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -10.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -121.097994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.097994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.097994 (E_RNA) where: Base-Base interactions energy: -54.956 where: short stacking energy: -45.360 Base-Backbone interact. energy: -0.173 local terms energy: -65.968883 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -8.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -103.173688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.173688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.173688 (E_RNA) where: Base-Base interactions energy: -43.548 where: short stacking energy: -33.929 Base-Backbone interact. energy: -0.276 local terms energy: -59.349715 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -9.543 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: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -91.950239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.950239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.950239 (E_RNA) where: Base-Base interactions energy: -37.472 where: short stacking energy: -33.513 Base-Backbone interact. energy: -0.467 local terms energy: -54.010808 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: 0.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -322.063650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.063650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.063650 (E_RNA) where: Base-Base interactions energy: -211.805 where: short stacking energy: -97.446 Base-Backbone interact. energy: -0.075 local terms energy: -110.183954 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -29.298 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: 161 Temperature: 0.950000 Total energy: -311.098009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.098009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.098009 (E_RNA) where: Base-Base interactions energy: -214.500 where: short stacking energy: -95.807 Base-Backbone interact. energy: -0.002 local terms energy: -96.596477 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -26.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -319.095848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.095848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.095848 (E_RNA) where: Base-Base interactions energy: -217.231 where: short stacking energy: -99.410 Base-Backbone interact. energy: -0.709 local terms energy: -101.155720 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -28.822 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: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -251.146953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.146953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.146953 (E_RNA) where: Base-Base interactions energy: -161.668 where: short stacking energy: -61.742 Base-Backbone interact. energy: -1.741 local terms energy: -87.738417 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -19.176 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: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -304.082777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.082777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.082777 (E_RNA) where: Base-Base interactions energy: -204.139 where: short stacking energy: -96.372 Base-Backbone interact. energy: -0.090 local terms energy: -99.853706 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -28.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -260.201059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.201059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.201059 (E_RNA) where: Base-Base interactions energy: -184.619 where: short stacking energy: -70.559 Base-Backbone interact. energy: -0.150 local terms energy: -75.431949 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -16.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -112.857456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.857456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.857456 (E_RNA) where: Base-Base interactions energy: -41.854 where: short stacking energy: -38.885 Base-Backbone interact. energy: 1.625 local terms energy: -72.628027 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -6.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -113.900259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.900259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.900259 (E_RNA) where: Base-Base interactions energy: -44.179 where: short stacking energy: -41.330 Base-Backbone interact. energy: -0.095 local terms energy: -69.625633 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -10.644 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -12.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -99.430105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.430105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.430105 (E_RNA) where: Base-Base interactions energy: -34.998 where: short stacking energy: -33.484 Base-Backbone interact. energy: -0.718 local terms energy: -63.713378 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -5.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -99.909431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.909431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.909431 (E_RNA) where: Base-Base interactions energy: -31.555 where: short stacking energy: -24.489 Base-Backbone interact. energy: -0.897 local terms energy: -67.457852 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: 0.057 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: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -313.043375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.043375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.043375 (E_RNA) where: Base-Base interactions energy: -212.154 where: short stacking energy: -95.492 Base-Backbone interact. energy: -0.028 local terms energy: -100.861640 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -322.424329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.424329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.424329 (E_RNA) where: Base-Base interactions energy: -213.772 where: short stacking energy: -92.570 Base-Backbone interact. energy: -0.068 local terms energy: -108.584157 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -14.575 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: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -311.625458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.625458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.625458 (E_RNA) where: Base-Base interactions energy: -211.764 where: short stacking energy: -95.087 Base-Backbone interact. energy: -0.053 local terms energy: -99.808092 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -16.622 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: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -280.983212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.983212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.983212 (E_RNA) where: Base-Base interactions energy: -181.280 where: short stacking energy: -88.523 Base-Backbone interact. energy: -0.000 local terms energy: -99.703137 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -29.729 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: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -265.863149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.863149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.863149 (E_RNA) where: Base-Base interactions energy: -177.822 where: short stacking energy: -67.890 Base-Backbone interact. energy: -0.437 local terms energy: -87.604529 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -16.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -294.865122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.865122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.865122 (E_RNA) where: Base-Base interactions energy: -201.064 where: short stacking energy: -87.771 Base-Backbone interact. energy: -0.882 local terms energy: -92.918724 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -24.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -109.404598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.404598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.404598 (E_RNA) where: Base-Base interactions energy: -41.579 where: short stacking energy: -39.153 Base-Backbone interact. energy: 0.857 local terms energy: -68.682153 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -12.148 flat angles P-C4'-P energy: -12.848 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: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -112.113953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.113953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.113953 (E_RNA) where: Base-Base interactions energy: -51.162 where: short stacking energy: -40.618 Base-Backbone interact. energy: 0.492 local terms energy: -61.444726 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -7.032 tors. eta vs tors. theta energy: -4.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -100.985401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.985401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.985401 (E_RNA) where: Base-Base interactions energy: -45.787 where: short stacking energy: -21.657 Base-Backbone interact. energy: -0.386 local terms energy: -54.812988 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -12.057 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: 8.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -96.213611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.213611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.213611 (E_RNA) where: Base-Base interactions energy: -36.675 where: short stacking energy: -36.675 Base-Backbone interact. energy: 0.345 local terms energy: -59.883117 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -3.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -319.419306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.419306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.419306 (E_RNA) where: Base-Base interactions energy: -215.872 where: short stacking energy: -90.262 Base-Backbone interact. energy: -0.468 local terms energy: -103.078692 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -30.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -318.194391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.194391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.194391 (E_RNA) where: Base-Base interactions energy: -215.196 where: short stacking energy: -96.318 Base-Backbone interact. energy: -0.002 local terms energy: -102.996077 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -27.841 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: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -308.131954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.131954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.131954 (E_RNA) where: Base-Base interactions energy: -207.915 where: short stacking energy: -90.527 Base-Backbone interact. energy: -0.136 local terms energy: -100.081092 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -26.322 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: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -281.945677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.945677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.945677 (E_RNA) where: Base-Base interactions energy: -187.803 where: short stacking energy: -76.287 Base-Backbone interact. energy: 0.737 local terms energy: -94.879535 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -23.831 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: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -269.413442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.413442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.413442 (E_RNA) where: Base-Base interactions energy: -184.133 where: short stacking energy: -82.484 Base-Backbone interact. energy: -0.353 local terms energy: -84.927556 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -22.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -280.960471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.960471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.960471 (E_RNA) where: Base-Base interactions energy: -189.681 where: short stacking energy: -83.432 Base-Backbone interact. energy: 2.262 local terms energy: -93.541428 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -23.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -120.236892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.236892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.236892 (E_RNA) where: Base-Base interactions energy: -44.874 where: short stacking energy: -43.936 Base-Backbone interact. energy: -0.083 local terms energy: -75.279425 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -3.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -105.733308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.733308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.733308 (E_RNA) where: Base-Base interactions energy: -46.377 where: short stacking energy: -25.212 Base-Backbone interact. energy: -0.256 local terms energy: -59.099613 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: 0.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -100.218088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.218088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.218088 (E_RNA) where: Base-Base interactions energy: -42.022 where: short stacking energy: -42.822 Base-Backbone interact. energy: -0.157 local terms energy: -58.039064 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -9.887 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -1.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -100.114939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.114939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.114939 (E_RNA) where: Base-Base interactions energy: -44.240 where: short stacking energy: -28.566 Base-Backbone interact. energy: -0.593 local terms energy: -55.282186 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: 2.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -325.335630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.335630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.335630 (E_RNA) where: Base-Base interactions energy: -214.819 where: short stacking energy: -95.224 Base-Backbone interact. energy: -0.029 local terms energy: -110.487903 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -321.622600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.622600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.622600 (E_RNA) where: Base-Base interactions energy: -218.500 where: short stacking energy: -100.040 Base-Backbone interact. energy: -0.675 local terms energy: -102.447987 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -31.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -297.415593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.415593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.415593 (E_RNA) where: Base-Base interactions energy: -199.677 where: short stacking energy: -83.618 Base-Backbone interact. energy: -0.063 local terms energy: -97.675947 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -309.268994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.268994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.268994 (E_RNA) where: Base-Base interactions energy: -207.842 where: short stacking energy: -100.466 Base-Backbone interact. energy: -0.356 local terms energy: -101.070161 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -26.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -286.816749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.816749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.816749 (E_RNA) where: Base-Base interactions energy: -194.276 where: short stacking energy: -82.538 Base-Backbone interact. energy: -0.076 local terms energy: -92.464652 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -26.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -258.898563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.898563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.898563 (E_RNA) where: Base-Base interactions energy: -189.314 where: short stacking energy: -81.109 Base-Backbone interact. energy: -0.022 local terms energy: -69.561790 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -7.722 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: -21.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -114.294198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.294198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.294198 (E_RNA) where: Base-Base interactions energy: -37.697 where: short stacking energy: -36.241 Base-Backbone interact. energy: -0.204 local terms energy: -76.393525 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -2.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -116.546293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.546293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.546293 (E_RNA) where: Base-Base interactions energy: -48.947 where: short stacking energy: -48.947 Base-Backbone interact. energy: -0.795 local terms energy: -66.804117 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: -8.198 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: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -107.006711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.006711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.006711 (E_RNA) where: Base-Base interactions energy: -41.935 where: short stacking energy: -35.031 Base-Backbone interact. energy: 0.723 local terms energy: -65.794411 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -103.809009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.809009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.809009 (E_RNA) where: Base-Base interactions energy: -35.767 where: short stacking energy: -23.496 Base-Backbone interact. energy: -0.220 local terms energy: -67.821598 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -6.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -321.311848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.311848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.311848 (E_RNA) where: Base-Base interactions energy: -211.872 where: short stacking energy: -91.799 Base-Backbone interact. energy: -0.217 local terms energy: -109.222961 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -29.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -324.728321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.728321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.728321 (E_RNA) where: Base-Base interactions energy: -212.646 where: short stacking energy: -95.624 Base-Backbone interact. energy: -0.006 local terms energy: -112.076175 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -14.468 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: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -309.563811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.563811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.563811 (E_RNA) where: Base-Base interactions energy: -211.892 where: short stacking energy: -91.722 Base-Backbone interact. energy: 1.616 local terms energy: -99.288423 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -14.378 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: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -306.867456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.867456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.867456 (E_RNA) where: Base-Base interactions energy: -210.254 where: short stacking energy: -95.256 Base-Backbone interact. energy: 0.206 local terms energy: -96.819829 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -26.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -293.686922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.686922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.686922 (E_RNA) where: Base-Base interactions energy: -200.311 where: short stacking energy: -91.312 Base-Backbone interact. energy: -0.025 local terms energy: -93.351118 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -29.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -118.431590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.431590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.431590 (E_RNA) where: Base-Base interactions energy: -38.525 where: short stacking energy: -33.198 Base-Backbone interact. energy: -0.150 local terms energy: -79.755924 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -13.471 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: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -248.766433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.766433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.766433 (E_RNA) where: Base-Base interactions energy: -156.242 where: short stacking energy: -70.109 Base-Backbone interact. energy: -0.084 local terms energy: -92.440615 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -19.003 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: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -123.730552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.730552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.730552 (E_RNA) where: Base-Base interactions energy: -51.272 where: short stacking energy: -51.272 Base-Backbone interact. energy: 0.893 local terms energy: -73.351414 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -7.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -96.107904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.107904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.107904 (E_RNA) where: Base-Base interactions energy: -32.936 where: short stacking energy: -32.936 Base-Backbone interact. energy: -0.447 local terms energy: -62.724285 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: 0.112 tors. eta vs tors. theta energy: -9.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -101.971895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.971895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.971895 (E_RNA) where: Base-Base interactions energy: -47.641 where: short stacking energy: -24.234 Base-Backbone interact. energy: -0.422 local terms energy: -53.908554 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: 1.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -322.300805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.300805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.300805 (E_RNA) where: Base-Base interactions energy: -217.443 where: short stacking energy: -97.908 Base-Backbone interact. energy: 1.543 local terms energy: -106.400472 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -13.421 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: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -324.035225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.035225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.035225 (E_RNA) where: Base-Base interactions energy: -219.563 where: short stacking energy: -97.481 Base-Backbone interact. energy: -0.013 local terms energy: -104.459100 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -17.321 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: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -305.176751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.176751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.176751 (E_RNA) where: Base-Base interactions energy: -210.931 where: short stacking energy: -91.524 Base-Backbone interact. energy: -0.001 local terms energy: -94.245039 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -27.133 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: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -290.638609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.638609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.638609 (E_RNA) where: Base-Base interactions energy: -204.301 where: short stacking energy: -84.594 Base-Backbone interact. energy: -0.683 local terms energy: -85.653898 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -21.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -294.459654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.459654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.459654 (E_RNA) where: Base-Base interactions energy: -192.159 where: short stacking energy: -83.085 Base-Backbone interact. energy: -0.015 local terms energy: -102.285661 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -30.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -115.969100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.969100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.969100 (E_RNA) where: Base-Base interactions energy: -47.628 where: short stacking energy: -41.453 Base-Backbone interact. energy: -0.229 local terms energy: -68.112268 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -1.990 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: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -239.105584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.105584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.105584 (E_RNA) where: Base-Base interactions energy: -155.931 where: short stacking energy: -71.884 Base-Backbone interact. energy: -0.378 local terms energy: -82.796577 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -22.062 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: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -105.821645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.821645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.821645 (E_RNA) where: Base-Base interactions energy: -55.221 where: short stacking energy: -26.406 Base-Backbone interact. energy: -0.611 local terms energy: -49.989611 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -11.823 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: 2.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -102.644953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.644953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.644953 (E_RNA) where: Base-Base interactions energy: -41.571 where: short stacking energy: -29.212 Base-Backbone interact. energy: -0.352 local terms energy: -60.722462 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -9.957 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: 0.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -106.586698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.586698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.586698 (E_RNA) where: Base-Base interactions energy: -45.188 where: short stacking energy: -34.623 Base-Backbone interact. energy: -0.862 local terms energy: -60.536708 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -3.622 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: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -327.463445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.463445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.463445 (E_RNA) where: Base-Base interactions energy: -217.724 where: short stacking energy: -100.661 Base-Backbone interact. energy: -0.830 local terms energy: -108.910002 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -27.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -312.049411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.049411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.049411 (E_RNA) where: Base-Base interactions energy: -207.737 where: short stacking energy: -83.982 Base-Backbone interact. energy: -0.613 local terms energy: -103.698936 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -27.210 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: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -311.547033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.547033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.547033 (E_RNA) where: Base-Base interactions energy: -211.296 where: short stacking energy: -90.772 Base-Backbone interact. energy: -0.384 local terms energy: -99.866658 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -7.441 tors. eta vs tors. theta energy: -29.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -295.774595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.774595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.774595 (E_RNA) where: Base-Base interactions energy: -192.489 where: short stacking energy: -89.607 Base-Backbone interact. energy: -0.021 local terms energy: -103.265027 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -29.341 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: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -274.570711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.570711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.570711 (E_RNA) where: Base-Base interactions energy: -183.629 where: short stacking energy: -68.659 Base-Backbone interact. energy: -0.147 local terms energy: -90.794276 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -22.401 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: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -251.034952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.034952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.034952 (E_RNA) where: Base-Base interactions energy: -181.080 where: short stacking energy: -71.309 Base-Backbone interact. energy: -1.030 local terms energy: -68.924873 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -6.372 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -13.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -120.754337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.754337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.754337 (E_RNA) where: Base-Base interactions energy: -49.474 where: short stacking energy: -43.895 Base-Backbone interact. energy: -0.237 local terms energy: -71.043313 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -7.351 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: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -103.700693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.700693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.700693 (E_RNA) where: Base-Base interactions energy: -40.772 where: short stacking energy: -40.772 Base-Backbone interact. energy: -0.166 local terms energy: -62.762149 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -7.459 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: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -113.662626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.662626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.662626 (E_RNA) where: Base-Base interactions energy: -38.519 where: short stacking energy: -33.324 Base-Backbone interact. energy: -0.511 local terms energy: -74.632037 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -6.950 tors. eta vs tors. theta energy: -5.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -104.840681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.840681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.840681 (E_RNA) where: Base-Base interactions energy: -47.722 where: short stacking energy: -31.353 Base-Backbone interact. energy: 0.714 local terms energy: -57.832233 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -1.019 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: 168 Temperature: 0.900000 Total energy: -296.933438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.933438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.933438 (E_RNA) where: Base-Base interactions energy: -200.124 where: short stacking energy: -86.558 Base-Backbone interact. energy: -0.171 local terms energy: -96.638370 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -20.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -320.090272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.090272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.090272 (E_RNA) where: Base-Base interactions energy: -214.916 where: short stacking energy: -102.143 Base-Backbone interact. energy: -1.500 local terms energy: -103.674940 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -31.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -313.932167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.932167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.932167 (E_RNA) where: Base-Base interactions energy: -216.832 where: short stacking energy: -95.358 Base-Backbone interact. energy: -0.001 local terms energy: -97.099433 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -27.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -301.780502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.780502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.780502 (E_RNA) where: Base-Base interactions energy: -196.246 where: short stacking energy: -94.107 Base-Backbone interact. energy: -0.041 local terms energy: -105.493662 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -26.866 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: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -275.597915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.597915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.597915 (E_RNA) where: Base-Base interactions energy: -191.163 where: short stacking energy: -86.306 Base-Backbone interact. energy: -1.663 local terms energy: -82.772564 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -10.869 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -262.986925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.986925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.986925 (E_RNA) where: Base-Base interactions energy: -173.785 where: short stacking energy: -74.760 Base-Backbone interact. energy: -0.992 local terms energy: -88.209467 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -21.111 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: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -120.118139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.118139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.118139 (E_RNA) where: Base-Base interactions energy: -54.189 where: short stacking energy: -41.803 Base-Backbone interact. energy: -0.620 local terms energy: -65.309188 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -7.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -113.085674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.085674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.085674 (E_RNA) where: Base-Base interactions energy: -43.921 where: short stacking energy: -42.104 Base-Backbone interact. energy: -0.142 local terms energy: -69.022551 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -11.572 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -9.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -121.785745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.785745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.785745 (E_RNA) where: Base-Base interactions energy: -50.931 where: short stacking energy: -31.941 Base-Backbone interact. energy: -0.301 local terms energy: -70.553670 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -11.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -96.182120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.182120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.182120 (E_RNA) where: Base-Base interactions energy: -29.975 where: short stacking energy: -29.975 Base-Backbone interact. energy: -0.131 local terms energy: -66.076713 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -12.332 flat angles P-C4'-P energy: -7.055 tors. eta vs tors. theta energy: -8.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -308.825786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.825786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.825786 (E_RNA) where: Base-Base interactions energy: -210.025 where: short stacking energy: -99.695 Base-Backbone interact. energy: -0.123 local terms energy: -98.677453 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -25.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -315.118831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.118831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.118831 (E_RNA) where: Base-Base interactions energy: -213.531 where: short stacking energy: -95.532 Base-Backbone interact. energy: -0.188 local terms energy: -101.399100 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -28.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -322.025059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.025059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.025059 (E_RNA) where: Base-Base interactions energy: -217.290 where: short stacking energy: -100.021 Base-Backbone interact. energy: -0.474 local terms energy: -104.260739 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -31.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -295.728283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.728283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.728283 (E_RNA) where: Base-Base interactions energy: -205.349 where: short stacking energy: -71.479 Base-Backbone interact. energy: -0.707 local terms energy: -89.672089 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -22.257 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: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -294.612503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.612503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.612503 (E_RNA) where: Base-Base interactions energy: -188.819 where: short stacking energy: -74.128 Base-Backbone interact. energy: -0.373 local terms energy: -105.420598 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -26.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -245.612221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.612221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.612221 (E_RNA) where: Base-Base interactions energy: -159.079 where: short stacking energy: -71.611 Base-Backbone interact. energy: -0.251 local terms energy: -86.282584 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -18.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -131.868302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.868302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.868302 (E_RNA) where: Base-Base interactions energy: -54.650 where: short stacking energy: -44.816 Base-Backbone interact. energy: -0.106 local terms energy: -77.112254 where: bonds (distance) C4'-P energy: -9.768 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -13.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -149.185702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.185702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.185702 (E_RNA) where: Base-Base interactions energy: -79.427 where: short stacking energy: -42.529 Base-Backbone interact. energy: -1.064 local terms energy: -68.694344 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -4.216 tors. eta vs tors. theta energy: -8.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -115.655477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.655477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.655477 (E_RNA) where: Base-Base interactions energy: -47.302 where: short stacking energy: -34.741 Base-Backbone interact. energy: 0.282 local terms energy: -68.636384 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -7.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -107.320191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.320191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.320191 (E_RNA) where: Base-Base interactions energy: -54.632 where: short stacking energy: -34.669 Base-Backbone interact. energy: -1.303 local terms energy: -51.384883 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: 1.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -335.063276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.063276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.063276 (E_RNA) where: Base-Base interactions energy: -222.000 where: short stacking energy: -103.399 Base-Backbone interact. energy: -1.779 local terms energy: -111.284336 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -31.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -309.389435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.389435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.389435 (E_RNA) where: Base-Base interactions energy: -207.137 where: short stacking energy: -96.016 Base-Backbone interact. energy: -0.974 local terms energy: -101.278431 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -25.250 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: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -309.127002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.127002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.127002 (E_RNA) where: Base-Base interactions energy: -200.228 where: short stacking energy: -89.026 Base-Backbone interact. energy: -0.190 local terms energy: -108.708875 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -16.013 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: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -297.049211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.049211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.049211 (E_RNA) where: Base-Base interactions energy: -214.639 where: short stacking energy: -80.078 Base-Backbone interact. energy: -0.798 local terms energy: -81.612170 where: bonds (distance) C4'-P energy: -9.841 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -25.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -258.742339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.742339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.742339 (E_RNA) where: Base-Base interactions energy: -181.225 where: short stacking energy: -76.189 Base-Backbone interact. energy: -0.778 local terms energy: -76.739580 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -20.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -288.417751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.417751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.417751 (E_RNA) where: Base-Base interactions energy: -199.384 where: short stacking energy: -84.964 Base-Backbone interact. energy: -0.002 local terms energy: -89.032015 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -24.483 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: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -137.715180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.715180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.715180 (E_RNA) where: Base-Base interactions energy: -77.608 where: short stacking energy: -49.700 Base-Backbone interact. energy: 0.709 local terms energy: -60.815756 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -4.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -114.019065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.019065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.019065 (E_RNA) where: Base-Base interactions energy: -50.985 where: short stacking energy: -37.374 Base-Backbone interact. energy: -0.184 local terms energy: -62.850072 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -8.147 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: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -98.344965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.344965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.344965 (E_RNA) where: Base-Base interactions energy: -39.077 where: short stacking energy: -25.124 Base-Backbone interact. energy: -0.147 local terms energy: -59.121174 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -1.235 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: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -101.618923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.618923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.618923 (E_RNA) where: Base-Base interactions energy: -34.901 where: short stacking energy: -28.374 Base-Backbone interact. energy: -0.123 local terms energy: -66.594768 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -2.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -322.494535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.494535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.494535 (E_RNA) where: Base-Base interactions energy: -218.857 where: short stacking energy: -98.928 Base-Backbone interact. energy: -0.531 local terms energy: -103.106571 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -29.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -318.137443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.137443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.137443 (E_RNA) where: Base-Base interactions energy: -213.773 where: short stacking energy: -88.187 Base-Backbone interact. energy: -0.064 local terms energy: -104.300410 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -27.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -316.708139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.708139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.708139 (E_RNA) where: Base-Base interactions energy: -215.371 where: short stacking energy: -100.062 Base-Backbone interact. energy: -0.039 local terms energy: -101.298094 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -30.749 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: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -285.060843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.060843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.060843 (E_RNA) where: Base-Base interactions energy: -191.920 where: short stacking energy: -78.623 Base-Backbone interact. energy: -0.097 local terms energy: -93.043727 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -20.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -268.373542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.373542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.373542 (E_RNA) where: Base-Base interactions energy: -173.667 where: short stacking energy: -73.067 Base-Backbone interact. energy: -0.769 local terms energy: -93.938020 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -20.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -291.047367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.047367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.047367 (E_RNA) where: Base-Base interactions energy: -193.737 where: short stacking energy: -87.962 Base-Backbone interact. energy: -1.545 local terms energy: -95.765766 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -29.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -121.996471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.996471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.996471 (E_RNA) where: Base-Base interactions energy: -60.934 where: short stacking energy: -34.308 Base-Backbone interact. energy: -1.208 local terms energy: -59.853827 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -13.109 flat angles P-C4'-P energy: -4.900 tors. eta vs tors. theta energy: -5.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -108.242422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.242422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.242422 (E_RNA) where: Base-Base interactions energy: -36.634 where: short stacking energy: -35.658 Base-Backbone interact. energy: 0.513 local terms energy: -72.121994 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -4.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -97.279653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.279653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.279653 (E_RNA) where: Base-Base interactions energy: -38.104 where: short stacking energy: -31.008 Base-Backbone interact. energy: -0.193 local terms energy: -58.982132 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -10.370 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: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -93.396006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.396006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.396006 (E_RNA) where: Base-Base interactions energy: -32.123 where: short stacking energy: -30.712 Base-Backbone interact. energy: 0.677 local terms energy: -61.949571 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -1.273 tors. eta vs tors. theta energy: -5.555 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: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -324.055121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.055121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.055121 (E_RNA) where: Base-Base interactions energy: -218.658 where: short stacking energy: -98.163 Base-Backbone interact. energy: -0.106 local terms energy: -105.290817 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -29.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -301.554963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.554963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.554963 (E_RNA) where: Base-Base interactions energy: -195.960 where: short stacking energy: -85.117 Base-Backbone interact. energy: -0.224 local terms energy: -105.371080 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -27.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -295.705856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.705856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.705856 (E_RNA) where: Base-Base interactions energy: -199.768 where: short stacking energy: -87.259 Base-Backbone interact. energy: -0.248 local terms energy: -95.690291 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -26.515 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: 172 Temperature: 1.050000 Total energy: -297.617951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.617951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.617951 (E_RNA) where: Base-Base interactions energy: -197.916 where: short stacking energy: -84.252 Base-Backbone interact. energy: -0.521 local terms energy: -99.180117 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -27.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -295.157883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.157883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.157883 (E_RNA) where: Base-Base interactions energy: -206.148 where: short stacking energy: -96.196 Base-Backbone interact. energy: -0.625 local terms energy: -88.384966 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -11.689 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -24.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -260.308107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.308107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.308107 (E_RNA) where: Base-Base interactions energy: -174.283 where: short stacking energy: -74.092 Base-Backbone interact. energy: -0.349 local terms energy: -85.676122 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -23.803 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: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -118.184489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.184489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.184489 (E_RNA) where: Base-Base interactions energy: -57.117 where: short stacking energy: -38.772 Base-Backbone interact. energy: -0.650 local terms energy: -60.417463 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: 4.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -116.045020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.045020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.045020 (E_RNA) where: Base-Base interactions energy: -44.671 where: short stacking energy: -40.948 Base-Backbone interact. energy: -0.103 local terms energy: -71.271622 where: bonds (distance) C4'-P energy: -7.985 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -11.631 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: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -114.552107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.552107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.552107 (E_RNA) where: Base-Base interactions energy: -53.722 where: short stacking energy: -30.094 Base-Backbone interact. energy: 1.947 local terms energy: -62.776465 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -2.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -94.807987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.807987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.807987 (E_RNA) where: Base-Base interactions energy: -30.989 where: short stacking energy: -29.568 Base-Backbone interact. energy: -1.109 local terms energy: -62.709289 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -2.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -328.706071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.706071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.706071 (E_RNA) where: Base-Base interactions energy: -223.294 where: short stacking energy: -98.380 Base-Backbone interact. energy: -0.849 local terms energy: -104.562790 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -32.024 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: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -298.154022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.154022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.154022 (E_RNA) where: Base-Base interactions energy: -211.144 where: short stacking energy: -84.164 Base-Backbone interact. energy: -1.321 local terms energy: -85.688730 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -19.225 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: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -317.564937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.564937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.564937 (E_RNA) where: Base-Base interactions energy: -206.883 where: short stacking energy: -92.607 Base-Backbone interact. energy: -0.019 local terms energy: -110.662976 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -30.120 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: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -301.754294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.754294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.754294 (E_RNA) where: Base-Base interactions energy: -203.600 where: short stacking energy: -97.228 Base-Backbone interact. energy: -1.357 local terms energy: -96.797631 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -29.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -298.240110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.240110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.240110 (E_RNA) where: Base-Base interactions energy: -198.556 where: short stacking energy: -90.152 Base-Backbone interact. energy: -0.371 local terms energy: -99.313313 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -27.482 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: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -263.037552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.037552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.037552 (E_RNA) where: Base-Base interactions energy: -180.271 where: short stacking energy: -68.256 Base-Backbone interact. energy: -0.390 local terms energy: -82.375897 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -15.245 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: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -141.647394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.647394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.647394 (E_RNA) where: Base-Base interactions energy: -67.318 where: short stacking energy: -50.847 Base-Backbone interact. energy: -0.052 local terms energy: -74.277282 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -8.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -107.657501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.657501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.657501 (E_RNA) where: Base-Base interactions energy: -53.581 where: short stacking energy: -45.189 Base-Backbone interact. energy: -1.752 local terms energy: -52.323994 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -2.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -99.492942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.492942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.492942 (E_RNA) where: Base-Base interactions energy: -39.029 where: short stacking energy: -39.529 Base-Backbone interact. energy: 2.708 local terms energy: -63.172088 where: bonds (distance) C4'-P energy: -11.030 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -6.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -104.351504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.351504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.351504 (E_RNA) where: Base-Base interactions energy: -37.219 where: short stacking energy: -29.039 Base-Backbone interact. energy: 0.774 local terms energy: -67.906179 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -4.346 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: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -302.541143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.541143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.541143 (E_RNA) where: Base-Base interactions energy: -204.726 where: short stacking energy: -86.947 Base-Backbone interact. energy: -0.442 local terms energy: -97.372923 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -20.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -319.944487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.944487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.944487 (E_RNA) where: Base-Base interactions energy: -214.084 where: short stacking energy: -99.574 Base-Backbone interact. energy: -1.900 local terms energy: -103.960000 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -30.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -313.354071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.354071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.354071 (E_RNA) where: Base-Base interactions energy: -216.025 where: short stacking energy: -91.033 Base-Backbone interact. energy: -0.013 local terms energy: -97.316002 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -31.622 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: 174 Temperature: 1.050000 Total energy: -311.143944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.143944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.143944 (E_RNA) where: Base-Base interactions energy: -206.134 where: short stacking energy: -94.053 Base-Backbone interact. energy: -1.508 local terms energy: -103.502801 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -31.414 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: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -306.718110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.718110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.718110 (E_RNA) where: Base-Base interactions energy: -205.419 where: short stacking energy: -90.771 Base-Backbone interact. energy: -0.281 local terms energy: -101.017693 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -27.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -269.988782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.988782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.988782 (E_RNA) where: Base-Base interactions energy: -181.258 where: short stacking energy: -74.061 Base-Backbone interact. energy: -1.066 local terms energy: -87.665018 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -25.150 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: 174 Temperature: 1.200000 Total energy: -119.671446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.671446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.671446 (E_RNA) where: Base-Base interactions energy: -43.862 where: short stacking energy: -30.657 Base-Backbone interact. energy: -0.123 local terms energy: -75.686341 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -5.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -104.883747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.883747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.883747 (E_RNA) where: Base-Base interactions energy: -46.935 where: short stacking energy: -39.925 Base-Backbone interact. energy: 0.621 local terms energy: -58.569199 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -13.537 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -4.691 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: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -101.778352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.778352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.778352 (E_RNA) where: Base-Base interactions energy: -34.382 where: short stacking energy: -31.511 Base-Backbone interact. energy: -0.495 local terms energy: -66.901171 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -2.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -101.802349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.802349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.802349 (E_RNA) where: Base-Base interactions energy: -52.245 where: short stacking energy: -33.706 Base-Backbone interact. energy: -0.614 local terms energy: -48.944156 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -8.890 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: 1.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -298.054919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.054919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.054919 (E_RNA) where: Base-Base interactions energy: -206.342 where: short stacking energy: -86.191 Base-Backbone interact. energy: -0.767 local terms energy: -90.946687 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -23.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -316.632805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.632805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.632805 (E_RNA) where: Base-Base interactions energy: -210.342 where: short stacking energy: -99.774 Base-Backbone interact. energy: -0.006 local terms energy: -106.284773 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -32.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -309.828934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.828934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.828934 (E_RNA) where: Base-Base interactions energy: -209.623 where: short stacking energy: -96.681 Base-Backbone interact. energy: -0.134 local terms energy: -100.072505 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -29.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -298.573547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.573547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.573547 (E_RNA) where: Base-Base interactions energy: -201.180 where: short stacking energy: -91.210 Base-Backbone interact. energy: -0.314 local terms energy: -97.080018 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -26.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -305.004708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.004708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.004708 (E_RNA) where: Base-Base interactions energy: -210.883 where: short stacking energy: -100.978 Base-Backbone interact. energy: -0.439 local terms energy: -93.682960 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -29.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -267.792638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.792638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.792638 (E_RNA) where: Base-Base interactions energy: -184.006 where: short stacking energy: -71.215 Base-Backbone interact. energy: -0.227 local terms energy: -83.559926 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -13.048 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -19.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -115.650271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.650271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.650271 (E_RNA) where: Base-Base interactions energy: -39.450 where: short stacking energy: -36.380 Base-Backbone interact. energy: -0.944 local terms energy: -75.256276 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -7.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -107.159983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.159983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.159983 (E_RNA) where: Base-Base interactions energy: -40.483 where: short stacking energy: -31.955 Base-Backbone interact. energy: -0.234 local terms energy: -66.443258 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -14.334 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -1.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -100.755481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.755481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.755481 (E_RNA) where: Base-Base interactions energy: -43.253 where: short stacking energy: -27.792 Base-Backbone interact. energy: 0.496 local terms energy: -57.998073 where: bonds (distance) C4'-P energy: -12.298 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -12.964 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: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -113.858236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.858236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.858236 (E_RNA) where: Base-Base interactions energy: -44.795 where: short stacking energy: -38.753 Base-Backbone interact. energy: 1.524 local terms energy: -70.587891 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -7.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -323.644809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.644809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.644809 (E_RNA) where: Base-Base interactions energy: -220.345 where: short stacking energy: -102.412 Base-Backbone interact. energy: -0.762 local terms energy: -102.537528 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -30.246 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: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -302.999218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.999218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.999218 (E_RNA) where: Base-Base interactions energy: -206.210 where: short stacking energy: -85.743 Base-Backbone interact. energy: -0.143 local terms energy: -96.646309 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -24.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -310.719041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.719041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.719041 (E_RNA) where: Base-Base interactions energy: -209.889 where: short stacking energy: -96.987 Base-Backbone interact. energy: -1.779 local terms energy: -99.051160 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -28.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -316.703227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.703227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.703227 (E_RNA) where: Base-Base interactions energy: -215.526 where: short stacking energy: -102.564 Base-Backbone interact. energy: -0.772 local terms energy: -100.405275 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -30.112 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: 176 Temperature: 1.100000 Total energy: -306.660861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.660861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.660861 (E_RNA) where: Base-Base interactions energy: -203.954 where: short stacking energy: -92.630 Base-Backbone interact. energy: -0.243 local terms energy: -102.464157 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -25.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -264.719268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.719268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.719268 (E_RNA) where: Base-Base interactions energy: -169.618 where: short stacking energy: -78.019 Base-Backbone interact. energy: -0.305 local terms energy: -94.796675 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -26.477 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: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -108.005012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.005012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.005012 (E_RNA) where: Base-Base interactions energy: -43.185 where: short stacking energy: -27.209 Base-Backbone interact. energy: -0.125 local terms energy: -64.694470 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -9.299 flat angles P-C4'-P energy: -13.677 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: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -125.134853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.134853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.134853 (E_RNA) where: Base-Base interactions energy: -59.246 where: short stacking energy: -25.937 Base-Backbone interact. energy: -0.128 local terms energy: -65.760678 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -7.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -96.027476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.027476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.027476 (E_RNA) where: Base-Base interactions energy: -42.189 where: short stacking energy: -28.904 Base-Backbone interact. energy: 0.978 local terms energy: -54.816369 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -1.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -91.538362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.538362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.538362 (E_RNA) where: Base-Base interactions energy: -35.760 where: short stacking energy: -35.540 Base-Backbone interact. energy: -0.140 local terms energy: -55.639156 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -7.359 tors. eta vs tors. theta energy: -0.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -319.192723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.192723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.192723 (E_RNA) where: Base-Base interactions energy: -210.739 where: short stacking energy: -96.375 Base-Backbone interact. energy: -1.171 local terms energy: -107.283163 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -28.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -309.459527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.459527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.459527 (E_RNA) where: Base-Base interactions energy: -210.342 where: short stacking energy: -88.114 Base-Backbone interact. energy: -0.168 local terms energy: -98.949192 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -29.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -310.056864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.056864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.056864 (E_RNA) where: Base-Base interactions energy: -202.606 where: short stacking energy: -94.822 Base-Backbone interact. energy: -0.414 local terms energy: -107.036312 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -30.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -306.160255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.160255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.160255 (E_RNA) where: Base-Base interactions energy: -206.124 where: short stacking energy: -83.954 Base-Backbone interact. energy: -0.807 local terms energy: -99.229489 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -25.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -304.886654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.886654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.886654 (E_RNA) where: Base-Base interactions energy: -204.980 where: short stacking energy: -89.721 Base-Backbone interact. energy: -0.948 local terms energy: -98.958471 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -28.821 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: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -276.851338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.851338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.851338 (E_RNA) where: Base-Base interactions energy: -187.774 where: short stacking energy: -75.225 Base-Backbone interact. energy: -0.054 local terms energy: -89.023252 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -24.789 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: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -104.771693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.771693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.771693 (E_RNA) where: Base-Base interactions energy: -52.126 where: short stacking energy: -47.882 Base-Backbone interact. energy: -0.163 local terms energy: -52.482451 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -3.783 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -6.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -108.295810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.295810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.295810 (E_RNA) where: Base-Base interactions energy: -40.153 where: short stacking energy: -40.153 Base-Backbone interact. energy: 0.268 local terms energy: -68.410619 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -7.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -125.220410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.220410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.220410 (E_RNA) where: Base-Base interactions energy: -69.105 where: short stacking energy: -41.584 Base-Backbone interact. energy: -0.095 local terms energy: -56.019593 where: bonds (distance) C4'-P energy: -10.163 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -5.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -120.948118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.948118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.948118 (E_RNA) where: Base-Base interactions energy: -55.057 where: short stacking energy: -35.773 Base-Backbone interact. energy: -1.095 local terms energy: -64.796469 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -5.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -316.612094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.612094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.612094 (E_RNA) where: Base-Base interactions energy: -210.987 where: short stacking energy: -94.462 Base-Backbone interact. energy: -0.182 local terms energy: -105.442243 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -31.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -315.432893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.432893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.432893 (E_RNA) where: Base-Base interactions energy: -214.490 where: short stacking energy: -99.905 Base-Backbone interact. energy: -0.219 local terms energy: -100.724155 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -27.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -304.733811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.733811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.733811 (E_RNA) where: Base-Base interactions energy: -200.117 where: short stacking energy: -90.344 Base-Backbone interact. energy: -0.280 local terms energy: -104.336938 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -28.930 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: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -297.506337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.506337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.506337 (E_RNA) where: Base-Base interactions energy: -201.363 where: short stacking energy: -89.135 Base-Backbone interact. energy: -0.001 local terms energy: -96.143228 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -26.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -303.185910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.185910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.185910 (E_RNA) where: Base-Base interactions energy: -202.800 where: short stacking energy: -90.256 Base-Backbone interact. energy: -0.239 local terms energy: -100.147154 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -26.882 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: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -284.921106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.921106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.921106 (E_RNA) where: Base-Base interactions energy: -192.934 where: short stacking energy: -71.805 Base-Backbone interact. energy: -1.327 local terms energy: -90.660716 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -18.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -116.483550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.483550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.483550 (E_RNA) where: Base-Base interactions energy: -45.391 where: short stacking energy: -38.919 Base-Backbone interact. energy: 0.363 local terms energy: -71.455088 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -3.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -102.195952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.195952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.195952 (E_RNA) where: Base-Base interactions energy: -36.055 where: short stacking energy: -32.604 Base-Backbone interact. energy: -0.315 local terms energy: -65.825394 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -6.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -99.210738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.210738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.210738 (E_RNA) where: Base-Base interactions energy: -26.349 where: short stacking energy: -23.751 Base-Backbone interact. energy: -0.072 local terms energy: -72.789014 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -2.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -101.284139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.284139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.284139 (E_RNA) where: Base-Base interactions energy: -35.654 where: short stacking energy: -31.199 Base-Backbone interact. energy: -1.317 local terms energy: -64.313472 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -12.724 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -3.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -307.178974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.178974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.178974 (E_RNA) where: Base-Base interactions energy: -207.723 where: short stacking energy: -86.528 Base-Backbone interact. energy: -0.006 local terms energy: -99.450534 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -13.534 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -29.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -326.259857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.259857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.259857 (E_RNA) where: Base-Base interactions energy: -223.892 where: short stacking energy: -100.873 Base-Backbone interact. energy: -0.453 local terms energy: -101.914793 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -28.473 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: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -315.333920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.333920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.333920 (E_RNA) where: Base-Base interactions energy: -208.587 where: short stacking energy: -95.777 Base-Backbone interact. energy: -0.009 local terms energy: -106.738459 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -30.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -307.383779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.383779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.383779 (E_RNA) where: Base-Base interactions energy: -210.057 where: short stacking energy: -85.388 Base-Backbone interact. energy: 0.716 local terms energy: -98.042629 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -26.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -277.178453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.178453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.178453 (E_RNA) where: Base-Base interactions energy: -178.921 where: short stacking energy: -80.214 Base-Backbone interact. energy: -0.094 local terms energy: -98.163933 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -28.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -279.018789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.018789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.018789 (E_RNA) where: Base-Base interactions energy: -197.418 where: short stacking energy: -74.185 Base-Backbone interact. energy: -0.557 local terms energy: -81.043394 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -24.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -114.079764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.079764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.079764 (E_RNA) where: Base-Base interactions energy: -40.154 where: short stacking energy: -32.850 Base-Backbone interact. energy: -0.111 local terms energy: -73.814686 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -8.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -105.344691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.344691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.344691 (E_RNA) where: Base-Base interactions energy: -36.050 where: short stacking energy: -33.688 Base-Backbone interact. energy: -0.434 local terms energy: -68.861147 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -12.474 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -4.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -106.696126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.696126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.696126 (E_RNA) where: Base-Base interactions energy: -39.766 where: short stacking energy: -39.705 Base-Backbone interact. energy: -0.127 local terms energy: -66.803084 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -0.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -93.166066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.166066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.166066 (E_RNA) where: Base-Base interactions energy: -35.107 where: short stacking energy: -29.503 Base-Backbone interact. energy: -0.393 local terms energy: -57.665195 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -3.901 tors. eta vs tors. theta energy: -1.315 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: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -335.450048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.450048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.450048 (E_RNA) where: Base-Base interactions energy: -224.967 where: short stacking energy: -105.065 Base-Backbone interact. energy: -0.003 local terms energy: -110.480315 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -300.150448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.150448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.150448 (E_RNA) where: Base-Base interactions energy: -199.795 where: short stacking energy: -89.625 Base-Backbone interact. energy: -1.148 local terms energy: -99.207755 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -23.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -319.879870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.879870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.879870 (E_RNA) where: Base-Base interactions energy: -212.428 where: short stacking energy: -98.329 Base-Backbone interact. energy: -0.003 local terms energy: -107.448354 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -29.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -310.949943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.949943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.949943 (E_RNA) where: Base-Base interactions energy: -212.010 where: short stacking energy: -96.500 Base-Backbone interact. energy: -0.120 local terms energy: -98.819866 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -29.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -284.895714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.895714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.895714 (E_RNA) where: Base-Base interactions energy: -194.741 where: short stacking energy: -81.035 Base-Backbone interact. energy: -0.036 local terms energy: -90.118032 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -262.133777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.133777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.133777 (E_RNA) where: Base-Base interactions energy: -170.584 where: short stacking energy: -81.830 Base-Backbone interact. energy: 0.435 local terms energy: -91.985126 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -21.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -116.959682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.959682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.959682 (E_RNA) where: Base-Base interactions energy: -51.384 where: short stacking energy: -40.031 Base-Backbone interact. energy: -0.746 local terms energy: -64.829899 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -12.291 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -7.760 tors. eta vs tors. theta energy: -8.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -107.478577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.478577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.478577 (E_RNA) where: Base-Base interactions energy: -39.639 where: short stacking energy: -39.639 Base-Backbone interact. energy: -0.305 local terms energy: -67.535335 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -7.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -104.246540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.246540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.246540 (E_RNA) where: Base-Base interactions energy: -39.442 where: short stacking energy: -27.148 Base-Backbone interact. energy: -0.125 local terms energy: -64.680315 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -7.000 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: 180 Temperature: 1.350000 Total energy: -107.852524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.852524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.852524 (E_RNA) where: Base-Base interactions energy: -41.570 where: short stacking energy: -34.339 Base-Backbone interact. energy: -0.452 local terms energy: -65.830676 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: 1.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -322.309608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.309608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.309608 (E_RNA) where: Base-Base interactions energy: -221.605 where: short stacking energy: -94.077 Base-Backbone interact. energy: -1.047 local terms energy: -99.657713 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -30.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -323.889868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.889868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.889868 (E_RNA) where: Base-Base interactions energy: -211.288 where: short stacking energy: -93.903 Base-Backbone interact. energy: -0.130 local terms energy: -112.470999 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -295.199048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.199048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.199048 (E_RNA) where: Base-Base interactions energy: -199.288 where: short stacking energy: -84.038 Base-Backbone interact. energy: 1.162 local terms energy: -97.073738 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -26.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -304.197248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.197248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.197248 (E_RNA) where: Base-Base interactions energy: -202.190 where: short stacking energy: -91.534 Base-Backbone interact. energy: -0.123 local terms energy: -101.884256 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -27.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -290.361583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.361583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.361583 (E_RNA) where: Base-Base interactions energy: -209.880 where: short stacking energy: -78.483 Base-Backbone interact. energy: -0.051 local terms energy: -80.430973 where: bonds (distance) C4'-P energy: -10.513 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -20.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -268.029185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.029185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.029185 (E_RNA) where: Base-Base interactions energy: -179.749 where: short stacking energy: -78.187 Base-Backbone interact. energy: -0.046 local terms energy: -88.234256 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -19.499 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: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -128.833377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.833377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.833377 (E_RNA) where: Base-Base interactions energy: -51.824 where: short stacking energy: -48.673 Base-Backbone interact. energy: -0.083 local terms energy: -76.926440 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -9.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -107.399684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.399684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.399684 (E_RNA) where: Base-Base interactions energy: -48.292 where: short stacking energy: -47.167 Base-Backbone interact. energy: -0.273 local terms energy: -58.835112 where: bonds (distance) C4'-P energy: -11.179 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -12.780 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -6.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -116.723757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.723757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.723757 (E_RNA) where: Base-Base interactions energy: -45.755 where: short stacking energy: -44.577 Base-Backbone interact. energy: 0.813 local terms energy: -71.782175 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -12.508 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -5.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -98.684819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.684819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.684819 (E_RNA) where: Base-Base interactions energy: -34.418 where: short stacking energy: -26.572 Base-Backbone interact. energy: -0.161 local terms energy: -64.105881 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -13.330 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -5.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -328.537246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.537246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.537246 (E_RNA) where: Base-Base interactions energy: -226.600 where: short stacking energy: -100.552 Base-Backbone interact. energy: -0.796 local terms energy: -101.141717 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -28.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -316.552018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.552018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.552018 (E_RNA) where: Base-Base interactions energy: -212.722 where: short stacking energy: -98.950 Base-Backbone interact. energy: -1.742 local terms energy: -102.088520 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -26.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -321.197524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.197524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.197524 (E_RNA) where: Base-Base interactions energy: -219.277 where: short stacking energy: -94.155 Base-Backbone interact. energy: -0.004 local terms energy: -101.916006 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -28.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -286.533494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.533494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.533494 (E_RNA) where: Base-Base interactions energy: -201.268 where: short stacking energy: -86.475 Base-Backbone interact. energy: -1.000 local terms energy: -84.265169 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -24.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -279.555867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.555867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.555867 (E_RNA) where: Base-Base interactions energy: -185.314 where: short stacking energy: -92.189 Base-Backbone interact. energy: -0.364 local terms energy: -93.877820 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -25.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -266.622397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.622397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.622397 (E_RNA) where: Base-Base interactions energy: -175.659 where: short stacking energy: -77.293 Base-Backbone interact. energy: -0.354 local terms energy: -90.609012 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -17.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -114.240632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.240632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.240632 (E_RNA) where: Base-Base interactions energy: -41.780 where: short stacking energy: -37.692 Base-Backbone interact. energy: 0.291 local terms energy: -72.751585 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -2.518 tors. eta vs tors. theta energy: -8.693 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: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -104.043732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.043732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.043732 (E_RNA) where: Base-Base interactions energy: -32.696 where: short stacking energy: -30.221 Base-Backbone interact. energy: -0.116 local terms energy: -71.231850 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -6.569 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: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -104.436853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.436853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.436853 (E_RNA) where: Base-Base interactions energy: -42.094 where: short stacking energy: -37.882 Base-Backbone interact. energy: 1.853 local terms energy: -64.195320 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -2.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -102.713514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.713514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.713514 (E_RNA) where: Base-Base interactions energy: -39.997 where: short stacking energy: -37.827 Base-Backbone interact. energy: 0.903 local terms energy: -63.618975 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: -4.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -328.202505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.202505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.202505 (E_RNA) where: Base-Base interactions energy: -221.547 where: short stacking energy: -105.785 Base-Backbone interact. energy: -1.006 local terms energy: -105.649835 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -31.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -324.018932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.018932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.018932 (E_RNA) where: Base-Base interactions energy: -217.164 where: short stacking energy: -101.319 Base-Backbone interact. energy: -1.066 local terms energy: -105.789444 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -28.720 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: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -309.938233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.938233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.938233 (E_RNA) where: Base-Base interactions energy: -210.215 where: short stacking energy: -94.153 Base-Backbone interact. energy: -0.035 local terms energy: -99.688347 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -27.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -291.033741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.033741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.033741 (E_RNA) where: Base-Base interactions energy: -197.921 where: short stacking energy: -88.550 Base-Backbone interact. energy: -0.307 local terms energy: -92.805765 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -28.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -277.337113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.337113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.337113 (E_RNA) where: Base-Base interactions energy: -185.045 where: short stacking energy: -71.722 Base-Backbone interact. energy: -0.093 local terms energy: -92.198726 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -19.881 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: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -275.465820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.465820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.465820 (E_RNA) where: Base-Base interactions energy: -190.500 where: short stacking energy: -74.691 Base-Backbone interact. energy: -0.093 local terms energy: -84.872973 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -21.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -113.839235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.839235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.839235 (E_RNA) where: Base-Base interactions energy: -46.128 where: short stacking energy: -41.039 Base-Backbone interact. energy: -0.237 local terms energy: -67.474787 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -5.255 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: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -104.887529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.887529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.887529 (E_RNA) where: Base-Base interactions energy: -35.337 where: short stacking energy: -34.230 Base-Backbone interact. energy: -0.343 local terms energy: -69.208347 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -4.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -94.681583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.681583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.681583 (E_RNA) where: Base-Base interactions energy: -37.496 where: short stacking energy: -32.195 Base-Backbone interact. energy: -0.109 local terms energy: -57.076819 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -9.741 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -3.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -95.412497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.412497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.412497 (E_RNA) where: Base-Base interactions energy: -29.791 where: short stacking energy: -29.058 Base-Backbone interact. energy: -1.155 local terms energy: -64.466529 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -8.855 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: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -317.539552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.539552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.539552 (E_RNA) where: Base-Base interactions energy: -208.132 where: short stacking energy: -88.525 Base-Backbone interact. energy: -1.377 local terms energy: -108.029944 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -26.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -329.497336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.497336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.497336 (E_RNA) where: Base-Base interactions energy: -221.146 where: short stacking energy: -98.265 Base-Backbone interact. energy: -1.486 local terms energy: -106.864776 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -30.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -318.972055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.972055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.972055 (E_RNA) where: Base-Base interactions energy: -213.484 where: short stacking energy: -98.454 Base-Backbone interact. energy: -0.814 local terms energy: -104.673304 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -28.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -302.034420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.034420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.034420 (E_RNA) where: Base-Base interactions energy: -198.352 where: short stacking energy: -90.787 Base-Backbone interact. energy: -1.491 local terms energy: -102.192171 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -29.113 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: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -283.620202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.620202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.620202 (E_RNA) where: Base-Base interactions energy: -193.644 where: short stacking energy: -80.486 Base-Backbone interact. energy: -0.102 local terms energy: -89.874709 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -23.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -272.616812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.616812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.616812 (E_RNA) where: Base-Base interactions energy: -184.188 where: short stacking energy: -74.124 Base-Backbone interact. energy: -0.076 local terms energy: -88.353134 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -18.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -102.833806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.833806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.833806 (E_RNA) where: Base-Base interactions energy: -33.567 where: short stacking energy: -33.567 Base-Backbone interact. energy: 0.422 local terms energy: -69.689137 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -2.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -108.407035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.407035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.407035 (E_RNA) where: Base-Base interactions energy: -48.433 where: short stacking energy: -48.433 Base-Backbone interact. energy: -0.121 local terms energy: -59.852718 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -7.953 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -6.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -106.308475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.308475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.308475 (E_RNA) where: Base-Base interactions energy: -36.278 where: short stacking energy: -36.278 Base-Backbone interact. energy: -0.176 local terms energy: -69.854158 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -11.459 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -6.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -87.146800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.146800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.146800 (E_RNA) where: Base-Base interactions energy: -28.307 where: short stacking energy: -21.852 Base-Backbone interact. energy: 2.783 local terms energy: -61.623229 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -11.109 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: 3.197 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: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -329.645579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.645579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.645579 (E_RNA) where: Base-Base interactions energy: -228.367 where: short stacking energy: -103.958 Base-Backbone interact. energy: -0.011 local terms energy: -101.268046 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -30.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -322.918637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.918637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.918637 (E_RNA) where: Base-Base interactions energy: -220.634 where: short stacking energy: -99.185 Base-Backbone interact. energy: -0.429 local terms energy: -101.855106 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -29.351 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: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -307.947920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.947920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.947920 (E_RNA) where: Base-Base interactions energy: -201.710 where: short stacking energy: -96.344 Base-Backbone interact. energy: -0.626 local terms energy: -105.611829 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -14.665 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: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -305.947190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.947190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.947190 (E_RNA) where: Base-Base interactions energy: -211.092 where: short stacking energy: -88.570 Base-Backbone interact. energy: 1.448 local terms energy: -96.303245 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -28.377 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: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -263.342644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.342644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.342644 (E_RNA) where: Base-Base interactions energy: -178.782 where: short stacking energy: -84.487 Base-Backbone interact. energy: 1.142 local terms energy: -85.701909 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -23.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -265.825682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.825682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.825682 (E_RNA) where: Base-Base interactions energy: -186.507 where: short stacking energy: -82.831 Base-Backbone interact. energy: 0.451 local terms energy: -79.769248 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -20.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -104.548556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.548556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.548556 (E_RNA) where: Base-Base interactions energy: -42.158 where: short stacking energy: -38.789 Base-Backbone interact. energy: -0.065 local terms energy: -62.325614 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -4.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -120.132650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.132650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.132650 (E_RNA) where: Base-Base interactions energy: -40.718 where: short stacking energy: -33.031 Base-Backbone interact. energy: -0.327 local terms energy: -79.088081 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -12.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -91.128156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.128156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.128156 (E_RNA) where: Base-Base interactions energy: -24.152 where: short stacking energy: -20.070 Base-Backbone interact. energy: -0.451 local terms energy: -66.525422 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -94.831969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.831969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.831969 (E_RNA) where: Base-Base interactions energy: -26.352 where: short stacking energy: -22.339 Base-Backbone interact. energy: -0.224 local terms energy: -68.255838 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -0.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -332.815009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.815009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.815009 (E_RNA) where: Base-Base interactions energy: -230.141 where: short stacking energy: -99.664 Base-Backbone interact. energy: -0.098 local terms energy: -102.575968 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -26.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -313.831870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.831870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.831870 (E_RNA) where: Base-Base interactions energy: -211.559 where: short stacking energy: -92.404 Base-Backbone interact. energy: -0.968 local terms energy: -101.304242 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -23.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -315.178823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.178823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.178823 (E_RNA) where: Base-Base interactions energy: -217.267 where: short stacking energy: -98.266 Base-Backbone interact. energy: -0.458 local terms energy: -97.454492 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -12.117 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -28.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -294.984029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.984029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.984029 (E_RNA) where: Base-Base interactions energy: -195.691 where: short stacking energy: -82.585 Base-Backbone interact. energy: -0.033 local terms energy: -99.260447 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -23.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -250.048063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.048063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.048063 (E_RNA) where: Base-Base interactions energy: -170.567 where: short stacking energy: -71.955 Base-Backbone interact. energy: -0.238 local terms energy: -79.243130 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -16.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -252.425991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.425991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.425991 (E_RNA) where: Base-Base interactions energy: -168.630 where: short stacking energy: -63.336 Base-Backbone interact. energy: 2.317 local terms energy: -86.112417 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -15.707 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: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -111.206733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.206733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.206733 (E_RNA) where: Base-Base interactions energy: -48.359 where: short stacking energy: -29.875 Base-Backbone interact. energy: -0.346 local terms energy: -62.500999 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -5.920 tors. eta vs tors. theta energy: 2.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -114.534492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.534492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.534492 (E_RNA) where: Base-Base interactions energy: -43.181 where: short stacking energy: -40.079 Base-Backbone interact. energy: -0.789 local terms energy: -70.565094 where: bonds (distance) C4'-P energy: -11.379 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -9.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -114.380996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.380996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.380996 (E_RNA) where: Base-Base interactions energy: -53.504 where: short stacking energy: -37.180 Base-Backbone interact. energy: -0.124 local terms energy: -60.753014 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: -1.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -98.517775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.517775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.517775 (E_RNA) where: Base-Base interactions energy: -30.559 where: short stacking energy: -24.630 Base-Backbone interact. energy: -0.642 local terms energy: -67.316539 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -326.420169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.420169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.420169 (E_RNA) where: Base-Base interactions energy: -222.703 where: short stacking energy: -100.762 Base-Backbone interact. energy: 0.477 local terms energy: -104.194036 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -27.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -331.071065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.071065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.071065 (E_RNA) where: Base-Base interactions energy: -218.718 where: short stacking energy: -99.613 Base-Backbone interact. energy: -0.666 local terms energy: -111.686303 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -30.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -306.930269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.930269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.930269 (E_RNA) where: Base-Base interactions energy: -210.578 where: short stacking energy: -97.583 Base-Backbone interact. energy: 0.215 local terms energy: -96.567276 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -26.920 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: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -278.430204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.430204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.430204 (E_RNA) where: Base-Base interactions energy: -201.241 where: short stacking energy: -75.733 Base-Backbone interact. energy: -0.407 local terms energy: -76.782066 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -16.725 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: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -285.720440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.720440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.720440 (E_RNA) where: Base-Base interactions energy: -197.399 where: short stacking energy: -85.568 Base-Backbone interact. energy: -0.102 local terms energy: -88.219056 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -21.745 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: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -252.681989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.681989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.681989 (E_RNA) where: Base-Base interactions energy: -177.728 where: short stacking energy: -66.419 Base-Backbone interact. energy: -0.460 local terms energy: -74.493652 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -7.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -125.591104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.591104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.591104 (E_RNA) where: Base-Base interactions energy: -55.717 where: short stacking energy: -50.927 Base-Backbone interact. energy: -0.177 local terms energy: -69.696748 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -9.042 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: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -99.028861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.028861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.028861 (E_RNA) where: Base-Base interactions energy: -43.154 where: short stacking energy: -28.912 Base-Backbone interact. energy: 1.215 local terms energy: -57.089959 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -12.795 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -1.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -98.148994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.148994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.148994 (E_RNA) where: Base-Base interactions energy: -42.187 where: short stacking energy: -31.918 Base-Backbone interact. energy: 0.930 local terms energy: -56.891311 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -13.422 flat angles P-C4'-P energy: -8.710 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: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -88.130814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.130814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.130814 (E_RNA) where: Base-Base interactions energy: -28.515 where: short stacking energy: -26.492 Base-Backbone interact. energy: -0.472 local terms energy: -59.142985 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -10.315 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: 0.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -324.891379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.891379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.891379 (E_RNA) where: Base-Base interactions energy: -223.122 where: short stacking energy: -100.309 Base-Backbone interact. energy: -1.802 local terms energy: -99.967224 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -26.622 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: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -316.938605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.938605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.938605 (E_RNA) where: Base-Base interactions energy: -224.245 where: short stacking energy: -95.766 Base-Backbone interact. energy: 0.310 local terms energy: -93.004323 where: bonds (distance) C4'-P energy: -8.653 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -27.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -313.853991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.853991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.853991 (E_RNA) where: Base-Base interactions energy: -217.955 where: short stacking energy: -99.914 Base-Backbone interact. energy: -0.275 local terms energy: -95.623241 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -28.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -293.462132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.462132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.462132 (E_RNA) where: Base-Base interactions energy: -193.486 where: short stacking energy: -78.290 Base-Backbone interact. energy: -0.125 local terms energy: -99.850943 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -26.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -298.365185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.365185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.365185 (E_RNA) where: Base-Base interactions energy: -200.340 where: short stacking energy: -80.197 Base-Backbone interact. energy: -0.033 local terms energy: -97.991729 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -28.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -261.474463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.474463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.474463 (E_RNA) where: Base-Base interactions energy: -173.639 where: short stacking energy: -71.469 Base-Backbone interact. energy: -0.226 local terms energy: -87.609657 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -22.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -120.063099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.063099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.063099 (E_RNA) where: Base-Base interactions energy: -40.813 where: short stacking energy: -40.413 Base-Backbone interact. energy: 0.115 local terms energy: -79.365094 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -13.413 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: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -103.607717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.607717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.607717 (E_RNA) where: Base-Base interactions energy: -38.919 where: short stacking energy: -35.447 Base-Backbone interact. energy: -0.339 local terms energy: -64.350443 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -6.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -94.128244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.128244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.128244 (E_RNA) where: Base-Base interactions energy: -30.597 where: short stacking energy: -30.382 Base-Backbone interact. energy: -0.306 local terms energy: -63.225417 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: 0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -94.727703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.727703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.727703 (E_RNA) where: Base-Base interactions energy: -31.355 where: short stacking energy: -28.734 Base-Backbone interact. energy: -0.643 local terms energy: -62.730054 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -11.233 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: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -332.311883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.311883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.311883 (E_RNA) where: Base-Base interactions energy: -232.501 where: short stacking energy: -99.102 Base-Backbone interact. energy: -0.081 local terms energy: -99.729804 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -26.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -321.359156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.359156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.359156 (E_RNA) where: Base-Base interactions energy: -208.607 where: short stacking energy: -97.817 Base-Backbone interact. energy: -0.783 local terms energy: -111.969066 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -30.773 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: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -311.158214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.158214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.158214 (E_RNA) where: Base-Base interactions energy: -212.655 where: short stacking energy: -95.148 Base-Backbone interact. energy: -0.055 local terms energy: -98.448349 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -28.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -307.790847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.790847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.790847 (E_RNA) where: Base-Base interactions energy: -216.258 where: short stacking energy: -102.402 Base-Backbone interact. energy: -0.164 local terms energy: -91.369012 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -12.736 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -27.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -268.086756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.086756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.086756 (E_RNA) where: Base-Base interactions energy: -171.226 where: short stacking energy: -73.224 Base-Backbone interact. energy: -0.113 local terms energy: -96.748588 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -25.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -274.331407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.331407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.331407 (E_RNA) where: Base-Base interactions energy: -187.837 where: short stacking energy: -68.535 Base-Backbone interact. energy: -0.451 local terms energy: -86.042878 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -19.267 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: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -120.965644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.965644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.965644 (E_RNA) where: Base-Base interactions energy: -48.992 where: short stacking energy: -46.086 Base-Backbone interact. energy: -0.033 local terms energy: -71.940289 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -11.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -120.333353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.333353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.333353 (E_RNA) where: Base-Base interactions energy: -51.520 where: short stacking energy: -29.459 Base-Backbone interact. energy: -1.019 local terms energy: -67.793469 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -2.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -122.051409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.051409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.051409 (E_RNA) where: Base-Base interactions energy: -47.131 where: short stacking energy: -47.131 Base-Backbone interact. energy: 1.497 local terms energy: -76.417689 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -5.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -95.225490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.225490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.225490 (E_RNA) where: Base-Base interactions energy: -38.711 where: short stacking energy: -35.672 Base-Backbone interact. energy: -0.113 local terms energy: -56.401041 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -3.838 tors. eta vs tors. theta energy: -2.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -319.465208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.465208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.465208 (E_RNA) where: Base-Base interactions energy: -208.440 where: short stacking energy: -98.071 Base-Backbone interact. energy: -0.005 local terms energy: -111.020387 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -30.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -323.237500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.237500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.237500 (E_RNA) where: Base-Base interactions energy: -217.925 where: short stacking energy: -95.767 Base-Backbone interact. energy: -0.158 local terms energy: -105.154552 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -26.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -312.884482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.884482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.884482 (E_RNA) where: Base-Base interactions energy: -218.321 where: short stacking energy: -93.451 Base-Backbone interact. energy: -0.607 local terms energy: -93.957167 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -26.631 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: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -322.947560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.947560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.947560 (E_RNA) where: Base-Base interactions energy: -215.044 where: short stacking energy: -96.070 Base-Backbone interact. energy: -1.080 local terms energy: -106.823685 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -30.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -292.928158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.928158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.928158 (E_RNA) where: Base-Base interactions energy: -196.217 where: short stacking energy: -91.186 Base-Backbone interact. energy: 0.682 local terms energy: -97.392409 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -26.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -269.001185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.001185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.001185 (E_RNA) where: Base-Base interactions energy: -175.762 where: short stacking energy: -73.012 Base-Backbone interact. energy: -0.013 local terms energy: -93.227010 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -28.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -136.188488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.188488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.188488 (E_RNA) where: Base-Base interactions energy: -62.514 where: short stacking energy: -49.398 Base-Backbone interact. energy: -0.559 local terms energy: -73.114957 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -11.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -113.949818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.949818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.949818 (E_RNA) where: Base-Base interactions energy: -50.775 where: short stacking energy: -50.277 Base-Backbone interact. energy: -0.323 local terms energy: -62.851740 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -5.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -101.011056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.011056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.011056 (E_RNA) where: Base-Base interactions energy: -32.549 where: short stacking energy: -28.866 Base-Backbone interact. energy: 0.025 local terms energy: -68.487064 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -3.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -99.052526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.052526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.052526 (E_RNA) where: Base-Base interactions energy: -34.392 where: short stacking energy: -34.100 Base-Backbone interact. energy: -0.121 local terms energy: -64.539728 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: 0.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -326.466770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.466770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.466770 (E_RNA) where: Base-Base interactions energy: -219.461 where: short stacking energy: -98.922 Base-Backbone interact. energy: -0.123 local terms energy: -106.882630 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -31.299 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: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -319.175983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.175983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.175983 (E_RNA) where: Base-Base interactions energy: -217.339 where: short stacking energy: -97.227 Base-Backbone interact. energy: -2.281 local terms energy: -99.556016 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -31.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -314.812535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.812535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.812535 (E_RNA) where: Base-Base interactions energy: -210.191 where: short stacking energy: -101.959 Base-Backbone interact. energy: -0.240 local terms energy: -104.381150 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -26.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -305.106717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.106717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.106717 (E_RNA) where: Base-Base interactions energy: -211.233 where: short stacking energy: -86.208 Base-Backbone interact. energy: -1.336 local terms energy: -92.537417 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -29.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -275.157750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.157750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.157750 (E_RNA) where: Base-Base interactions energy: -184.624 where: short stacking energy: -76.502 Base-Backbone interact. energy: -1.577 local terms energy: -88.956174 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -24.974 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: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -266.666031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.666031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.666031 (E_RNA) where: Base-Base interactions energy: -177.557 where: short stacking energy: -70.866 Base-Backbone interact. energy: -0.589 local terms energy: -88.520625 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -20.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -112.451877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.451877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.451877 (E_RNA) where: Base-Base interactions energy: -42.440 where: short stacking energy: -42.440 Base-Backbone interact. energy: -0.275 local terms energy: -69.736868 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -5.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -102.242671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.242671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.242671 (E_RNA) where: Base-Base interactions energy: -34.431 where: short stacking energy: -34.431 Base-Backbone interact. energy: 0.905 local terms energy: -68.716674 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -10.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -102.874629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.874629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.874629 (E_RNA) where: Base-Base interactions energy: -37.970 where: short stacking energy: -37.950 Base-Backbone interact. energy: -0.382 local terms energy: -64.522832 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -6.355 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -10.676 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: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -96.946202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.946202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.946202 (E_RNA) where: Base-Base interactions energy: -41.402 where: short stacking energy: -27.367 Base-Backbone interact. energy: 1.663 local terms energy: -57.207075 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: 1.616 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: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -334.805729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.805729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.805729 (E_RNA) where: Base-Base interactions energy: -237.936 where: short stacking energy: -101.880 Base-Backbone interact. energy: -0.096 local terms energy: -96.773553 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -28.840 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: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -319.984801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.984801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.984801 (E_RNA) where: Base-Base interactions energy: -217.113 where: short stacking energy: -104.169 Base-Backbone interact. energy: -1.278 local terms energy: -101.592993 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -27.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -297.362222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.362222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.362222 (E_RNA) where: Base-Base interactions energy: -202.521 where: short stacking energy: -92.626 Base-Backbone interact. energy: -0.017 local terms energy: -94.823842 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -26.427 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: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -312.757176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.757176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.757176 (E_RNA) where: Base-Base interactions energy: -211.997 where: short stacking energy: -98.094 Base-Backbone interact. energy: -0.514 local terms energy: -100.245976 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -28.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -249.280714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.280714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.280714 (E_RNA) where: Base-Base interactions energy: -163.551 where: short stacking energy: -71.922 Base-Backbone interact. energy: -0.180 local terms energy: -85.549782 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -6.114 tors. eta vs tors. theta energy: -21.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -256.679121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.679121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.679121 (E_RNA) where: Base-Base interactions energy: -172.106 where: short stacking energy: -72.786 Base-Backbone interact. energy: -0.828 local terms energy: -83.745244 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -21.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -113.306781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.306781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.306781 (E_RNA) where: Base-Base interactions energy: -55.714 where: short stacking energy: -39.057 Base-Backbone interact. energy: 0.091 local terms energy: -57.683799 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -1.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -101.010206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.010206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.010206 (E_RNA) where: Base-Base interactions energy: -39.225 where: short stacking energy: -39.325 Base-Backbone interact. energy: -0.764 local terms energy: -61.021307 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -3.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -101.581367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.581367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.581367 (E_RNA) where: Base-Base interactions energy: -28.769 where: short stacking energy: -22.442 Base-Backbone interact. energy: -0.831 local terms energy: -71.981473 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -7.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -100.510342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.510342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.510342 (E_RNA) where: Base-Base interactions energy: -33.647 where: short stacking energy: -33.377 Base-Backbone interact. energy: 0.130 local terms energy: -66.993272 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -5.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -328.121518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.121518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.121518 (E_RNA) where: Base-Base interactions energy: -214.600 where: short stacking energy: -96.215 Base-Backbone interact. energy: -0.356 local terms energy: -113.165813 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -313.179748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.179748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.179748 (E_RNA) where: Base-Base interactions energy: -206.859 where: short stacking energy: -98.617 Base-Backbone interact. energy: -0.406 local terms energy: -105.914608 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -30.166 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: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -312.191028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.191028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.191028 (E_RNA) where: Base-Base interactions energy: -203.910 where: short stacking energy: -92.551 Base-Backbone interact. energy: -0.264 local terms energy: -108.017284 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -29.679 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: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -317.708446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.708446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.708446 (E_RNA) where: Base-Base interactions energy: -216.745 where: short stacking energy: -103.359 Base-Backbone interact. energy: -0.845 local terms energy: -100.117919 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -27.785 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: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -266.476659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.476659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.476659 (E_RNA) where: Base-Base interactions energy: -171.275 where: short stacking energy: -81.757 Base-Backbone interact. energy: -0.727 local terms energy: -94.475228 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -25.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -275.531835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.531835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.531835 (E_RNA) where: Base-Base interactions energy: -186.088 where: short stacking energy: -71.743 Base-Backbone interact. energy: -0.051 local terms energy: -89.392655 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -25.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -130.527306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.527306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.527306 (E_RNA) where: Base-Base interactions energy: -46.950 where: short stacking energy: -46.950 Base-Backbone interact. energy: -0.361 local terms energy: -83.215942 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -10.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -123.708342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.708342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.708342 (E_RNA) where: Base-Base interactions energy: -54.361 where: short stacking energy: -45.234 Base-Backbone interact. energy: -0.032 local terms energy: -69.316144 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -5.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -98.604961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.604961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.604961 (E_RNA) where: Base-Base interactions energy: -41.085 where: short stacking energy: -34.214 Base-Backbone interact. energy: -0.162 local terms energy: -57.358183 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -12.137 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -4.011 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: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -102.402174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.402174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.402174 (E_RNA) where: Base-Base interactions energy: -32.610 where: short stacking energy: -30.112 Base-Backbone interact. energy: -0.353 local terms energy: -69.439423 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -6.679 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: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -329.105184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.105184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.105184 (E_RNA) where: Base-Base interactions energy: -215.131 where: short stacking energy: -101.533 Base-Backbone interact. energy: -1.847 local terms energy: -112.127233 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -29.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -315.247511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.247511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.247511 (E_RNA) where: Base-Base interactions energy: -207.299 where: short stacking energy: -95.035 Base-Backbone interact. energy: -0.786 local terms energy: -107.162147 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -30.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -316.370449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.370449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.370449 (E_RNA) where: Base-Base interactions energy: -215.999 where: short stacking energy: -97.863 Base-Backbone interact. energy: -0.377 local terms energy: -99.995336 where: bonds (distance) C4'-P energy: -10.102 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -314.455823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.455823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.455823 (E_RNA) where: Base-Base interactions energy: -217.700 where: short stacking energy: -99.808 Base-Backbone interact. energy: -0.162 local terms energy: -96.593600 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -29.150 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: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -272.998311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.998311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.998311 (E_RNA) where: Base-Base interactions energy: -185.175 where: short stacking energy: -79.460 Base-Backbone interact. energy: 0.299 local terms energy: -88.121765 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -22.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -276.378874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.378874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.378874 (E_RNA) where: Base-Base interactions energy: -191.854 where: short stacking energy: -82.979 Base-Backbone interact. energy: 0.677 local terms energy: -85.202284 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -12.088 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -23.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -125.564089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.564089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.564089 (E_RNA) where: Base-Base interactions energy: -58.129 where: short stacking energy: -47.410 Base-Backbone interact. energy: -0.515 local terms energy: -66.920384 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -11.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -116.610558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.610558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.610558 (E_RNA) where: Base-Base interactions energy: -51.897 where: short stacking energy: -44.306 Base-Backbone interact. energy: 1.664 local terms energy: -66.378177 where: bonds (distance) C4'-P energy: -11.980 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -7.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -97.060743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.060743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.060743 (E_RNA) where: Base-Base interactions energy: -44.075 where: short stacking energy: -39.656 Base-Backbone interact. energy: 0.759 local terms energy: -53.744834 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: 0.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -109.850120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.850120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.850120 (E_RNA) where: Base-Base interactions energy: -52.848 where: short stacking energy: -52.848 Base-Backbone interact. energy: -0.226 local terms energy: -56.775205 where: bonds (distance) C4'-P energy: -10.594 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -11.870 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -8.448 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: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -324.724903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.724903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.724903 (E_RNA) where: Base-Base interactions energy: -218.421 where: short stacking energy: -95.383 Base-Backbone interact. energy: -0.158 local terms energy: -106.145999 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -16.488 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: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -310.487672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.487672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.487672 (E_RNA) where: Base-Base interactions energy: -206.636 where: short stacking energy: -90.865 Base-Backbone interact. energy: 0.056 local terms energy: -103.908367 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -25.711 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: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -323.654239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.654239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.654239 (E_RNA) where: Base-Base interactions energy: -221.847 where: short stacking energy: -100.844 Base-Backbone interact. energy: -0.282 local terms energy: -101.524561 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -313.794072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.794072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.794072 (E_RNA) where: Base-Base interactions energy: -201.126 where: short stacking energy: -89.429 Base-Backbone interact. energy: -0.348 local terms energy: -112.320427 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -31.199 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: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -275.856816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.856816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.856816 (E_RNA) where: Base-Base interactions energy: -184.304 where: short stacking energy: -85.155 Base-Backbone interact. energy: -0.072 local terms energy: -91.480846 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -24.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -268.658132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.658132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.658132 (E_RNA) where: Base-Base interactions energy: -178.512 where: short stacking energy: -85.514 Base-Backbone interact. energy: -0.121 local terms energy: -90.024649 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -23.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -118.624533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.624533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.624533 (E_RNA) where: Base-Base interactions energy: -53.929 where: short stacking energy: -51.622 Base-Backbone interact. energy: -0.132 local terms energy: -64.564222 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -11.629 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -8.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -107.078561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.078561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.078561 (E_RNA) where: Base-Base interactions energy: -35.487 where: short stacking energy: -30.261 Base-Backbone interact. energy: -0.027 local terms energy: -71.563829 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -3.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -100.261636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.261636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.261636 (E_RNA) where: Base-Base interactions energy: -41.001 where: short stacking energy: -29.323 Base-Backbone interact. energy: 0.298 local terms energy: -59.559389 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -11.317 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -1.355 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: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -89.764396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.764396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.764396 (E_RNA) where: Base-Base interactions energy: -30.839 where: short stacking energy: -30.839 Base-Backbone interact. energy: -0.844 local terms energy: -58.080982 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -1.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -332.974262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.974262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.974262 (E_RNA) where: Base-Base interactions energy: -222.166 where: short stacking energy: -101.881 Base-Backbone interact. energy: -0.575 local terms energy: -110.233465 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -33.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -316.406324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.406324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.406324 (E_RNA) where: Base-Base interactions energy: -210.687 where: short stacking energy: -95.859 Base-Backbone interact. energy: -1.801 local terms energy: -103.918697 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -29.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -308.809004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.809004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.809004 (E_RNA) where: Base-Base interactions energy: -202.807 where: short stacking energy: -88.104 Base-Backbone interact. energy: 0.445 local terms energy: -106.446645 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -29.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -305.590245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.590245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.590245 (E_RNA) where: Base-Base interactions energy: -207.244 where: short stacking energy: -99.421 Base-Backbone interact. energy: -0.020 local terms energy: -98.326095 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -27.317 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: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -270.741845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.741845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.741845 (E_RNA) where: Base-Base interactions energy: -171.616 where: short stacking energy: -76.860 Base-Backbone interact. energy: -0.059 local terms energy: -99.067071 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -26.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -256.042866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.042866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.042866 (E_RNA) where: Base-Base interactions energy: -174.025 where: short stacking energy: -83.155 Base-Backbone interact. energy: -0.160 local terms energy: -81.858181 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -11.912 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -23.524 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: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -112.057092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.057092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.057092 (E_RNA) where: Base-Base interactions energy: -47.736 where: short stacking energy: -42.175 Base-Backbone interact. energy: -0.159 local terms energy: -64.162636 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -7.863 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: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -112.231883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.231883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.231883 (E_RNA) where: Base-Base interactions energy: -56.075 where: short stacking energy: -56.075 Base-Backbone interact. energy: -0.175 local terms energy: -55.981798 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -12.254 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -7.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -96.465059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.465059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.465059 (E_RNA) where: Base-Base interactions energy: -34.985 where: short stacking energy: -26.488 Base-Backbone interact. energy: 0.213 local terms energy: -61.692582 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: 0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -92.210540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.210540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.210540 (E_RNA) where: Base-Base interactions energy: -34.030 where: short stacking energy: -29.670 Base-Backbone interact. energy: -0.264 local terms energy: -57.916906 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -10.083 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -2.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -320.254123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.254123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.254123 (E_RNA) where: Base-Base interactions energy: -214.453 where: short stacking energy: -94.067 Base-Backbone interact. energy: -0.454 local terms energy: -105.346798 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -27.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -318.064391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.064391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.064391 (E_RNA) where: Base-Base interactions energy: -209.834 where: short stacking energy: -97.109 Base-Backbone interact. energy: -0.175 local terms energy: -108.055266 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -308.134187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.134187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.134187 (E_RNA) where: Base-Base interactions energy: -208.909 where: short stacking energy: -93.281 Base-Backbone interact. energy: 0.495 local terms energy: -99.720310 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -29.003 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: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -309.433787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.433787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.433787 (E_RNA) where: Base-Base interactions energy: -215.430 where: short stacking energy: -99.176 Base-Backbone interact. energy: -0.696 local terms energy: -93.307965 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -25.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -262.119865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.119865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.119865 (E_RNA) where: Base-Base interactions energy: -167.889 where: short stacking energy: -74.485 Base-Backbone interact. energy: -0.006 local terms energy: -94.225169 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -23.273 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: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -260.887269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.887269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.887269 (E_RNA) where: Base-Base interactions energy: -182.798 where: short stacking energy: -84.501 Base-Backbone interact. energy: -0.292 local terms energy: -77.796885 where: bonds (distance) C4'-P energy: -11.234 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -115.880917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.880917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.880917 (E_RNA) where: Base-Base interactions energy: -41.420 where: short stacking energy: -23.461 Base-Backbone interact. energy: -0.477 local terms energy: -73.983438 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -14.197 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: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -101.496242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.496242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.496242 (E_RNA) where: Base-Base interactions energy: -39.317 where: short stacking energy: -39.317 Base-Backbone interact. energy: -0.224 local terms energy: -61.954985 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -11.037 flat angles C4'-P-C4' energy: -10.686 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -5.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -103.753179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.753179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.753179 (E_RNA) where: Base-Base interactions energy: -41.216 where: short stacking energy: -40.647 Base-Backbone interact. energy: -0.160 local terms energy: -62.377933 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -8.496 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: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -98.691180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.691180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.691180 (E_RNA) where: Base-Base interactions energy: -41.085 where: short stacking energy: -41.085 Base-Backbone interact. energy: 0.549 local terms energy: -58.155361 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -12.203 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -1.733 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: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -315.898141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.898141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.898141 (E_RNA) where: Base-Base interactions energy: -208.552 where: short stacking energy: -95.443 Base-Backbone interact. energy: -0.014 local terms energy: -107.332739 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -27.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -310.243590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.243590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.243590 (E_RNA) where: Base-Base interactions energy: -213.377 where: short stacking energy: -89.411 Base-Backbone interact. energy: -0.074 local terms energy: -96.792779 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -26.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -307.860422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.860422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.860422 (E_RNA) where: Base-Base interactions energy: -209.926 where: short stacking energy: -90.976 Base-Backbone interact. energy: -0.040 local terms energy: -97.895120 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -28.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -311.184428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.184428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.184428 (E_RNA) where: Base-Base interactions energy: -214.414 where: short stacking energy: -91.644 Base-Backbone interact. energy: -0.920 local terms energy: -95.850571 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -27.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -262.733422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.733422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.733422 (E_RNA) where: Base-Base interactions energy: -171.584 where: short stacking energy: -73.286 Base-Backbone interact. energy: 0.438 local terms energy: -91.587527 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -17.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -261.020580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.020580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.020580 (E_RNA) where: Base-Base interactions energy: -173.341 where: short stacking energy: -77.130 Base-Backbone interact. energy: 0.389 local terms energy: -88.068466 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -23.482 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: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -114.238672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.238672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.238672 (E_RNA) where: Base-Base interactions energy: -42.079 where: short stacking energy: -39.646 Base-Backbone interact. energy: -0.250 local terms energy: -71.909407 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -4.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -125.398607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398607 (E_RNA) where: Base-Base interactions energy: -58.158 where: short stacking energy: -41.491 Base-Backbone interact. energy: -0.700 local terms energy: -66.540635 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -2.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -105.991727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.991727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.991727 (E_RNA) where: Base-Base interactions energy: -32.766 where: short stacking energy: -32.766 Base-Backbone interact. energy: -0.154 local terms energy: -73.072519 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -8.712 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: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -88.322466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.322466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.322466 (E_RNA) where: Base-Base interactions energy: -30.676 where: short stacking energy: -20.290 Base-Backbone interact. energy: -0.463 local terms energy: -57.183728 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: 0.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -324.147822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.147822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.147822 (E_RNA) where: Base-Base interactions energy: -214.499 where: short stacking energy: -99.453 Base-Backbone interact. energy: -0.881 local terms energy: -108.767418 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -27.561 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: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -325.009302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.009302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.009302 (E_RNA) where: Base-Base interactions energy: -212.322 where: short stacking energy: -97.831 Base-Backbone interact. energy: -0.045 local terms energy: -112.641875 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -31.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -315.340882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.340882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.340882 (E_RNA) where: Base-Base interactions energy: -210.759 where: short stacking energy: -98.524 Base-Backbone interact. energy: -0.534 local terms energy: -104.048512 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -31.076 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: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -311.722713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.722713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.722713 (E_RNA) where: Base-Base interactions energy: -209.364 where: short stacking energy: -97.881 Base-Backbone interact. energy: 0.543 local terms energy: -102.902084 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -29.226 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: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -257.189555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.189555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.189555 (E_RNA) where: Base-Base interactions energy: -161.655 where: short stacking energy: -70.157 Base-Backbone interact. energy: -0.070 local terms energy: -95.463888 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -19.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -274.983811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.983811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.983811 (E_RNA) where: Base-Base interactions energy: -194.708 where: short stacking energy: -81.704 Base-Backbone interact. energy: 2.973 local terms energy: -83.248236 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -18.589 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: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -132.232611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.232611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.232611 (E_RNA) where: Base-Base interactions energy: -58.167 where: short stacking energy: -58.166 Base-Backbone interact. energy: -0.093 local terms energy: -73.973374 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -17.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -95.074987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.074987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.074987 (E_RNA) where: Base-Base interactions energy: -39.699 where: short stacking energy: -37.506 Base-Backbone interact. energy: -0.256 local terms energy: -55.119239 where: bonds (distance) C4'-P energy: -11.786 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: 0.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -99.809857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.809857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.809857 (E_RNA) where: Base-Base interactions energy: -36.234 where: short stacking energy: -36.176 Base-Backbone interact. energy: -0.069 local terms energy: -63.506355 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -5.254 tors. eta vs tors. theta energy: -7.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -103.097489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.097489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.097489 (E_RNA) where: Base-Base interactions energy: -39.334 where: short stacking energy: -29.297 Base-Backbone interact. energy: -1.037 local terms energy: -62.727031 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -2.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -323.205023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.205023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.205023 (E_RNA) where: Base-Base interactions energy: -220.201 where: short stacking energy: -100.172 Base-Backbone interact. energy: -0.256 local terms energy: -102.747432 where: bonds (distance) C4'-P energy: -11.560 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -30.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -325.965648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.965648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.965648 (E_RNA) where: Base-Base interactions energy: -217.910 where: short stacking energy: -100.633 Base-Backbone interact. energy: -0.128 local terms energy: -107.928200 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -14.712 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: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -312.921899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.921899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.921899 (E_RNA) where: Base-Base interactions energy: -206.042 where: short stacking energy: -98.263 Base-Backbone interact. energy: 0.973 local terms energy: -107.852287 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -31.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -301.289280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.289280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.289280 (E_RNA) where: Base-Base interactions energy: -195.720 where: short stacking energy: -90.312 Base-Backbone interact. energy: -0.798 local terms energy: -104.771588 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -28.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -276.406271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.406271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.406271 (E_RNA) where: Base-Base interactions energy: -189.188 where: short stacking energy: -80.235 Base-Backbone interact. energy: -0.751 local terms energy: -86.467777 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -19.625 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: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -267.314252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.314252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.314252 (E_RNA) where: Base-Base interactions energy: -171.021 where: short stacking energy: -73.346 Base-Backbone interact. energy: -0.112 local terms energy: -96.180833 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -19.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -147.398283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.398283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.398283 (E_RNA) where: Base-Base interactions energy: -67.787 where: short stacking energy: -42.104 Base-Backbone interact. energy: -0.616 local terms energy: -78.994591 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -10.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -103.733783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.733783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.733783 (E_RNA) where: Base-Base interactions energy: -42.344 where: short stacking energy: -36.972 Base-Backbone interact. energy: -2.108 local terms energy: -59.281258 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -11.678 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -3.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -101.400015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.400015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.400015 (E_RNA) where: Base-Base interactions energy: -41.069 where: short stacking energy: -37.397 Base-Backbone interact. energy: 0.989 local terms energy: -61.320235 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -0.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -109.759431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.759431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.759431 (E_RNA) where: Base-Base interactions energy: -46.657 where: short stacking energy: -35.353 Base-Backbone interact. energy: -0.037 local terms energy: -63.065275 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -4.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -332.172465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.172465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.172465 (E_RNA) where: Base-Base interactions energy: -227.260 where: short stacking energy: -102.924 Base-Backbone interact. energy: -1.753 local terms energy: -103.159475 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -29.658 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: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -320.127204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.127204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.127204 (E_RNA) where: Base-Base interactions energy: -214.887 where: short stacking energy: -98.413 Base-Backbone interact. energy: -0.022 local terms energy: -105.218109 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -28.548 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: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -327.157359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.157359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.157359 (E_RNA) where: Base-Base interactions energy: -218.122 where: short stacking energy: -100.225 Base-Backbone interact. energy: -0.470 local terms energy: -108.565496 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -29.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -297.708891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.708891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.708891 (E_RNA) where: Base-Base interactions energy: -202.581 where: short stacking energy: -83.955 Base-Backbone interact. energy: -0.092 local terms energy: -95.036406 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -27.717 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: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -294.130040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.130040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.130040 (E_RNA) where: Base-Base interactions energy: -190.930 where: short stacking energy: -89.734 Base-Backbone interact. energy: -0.975 local terms energy: -102.225602 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -13.445 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: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -256.048416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.048416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.048416 (E_RNA) where: Base-Base interactions energy: -177.072 where: short stacking energy: -73.867 Base-Backbone interact. energy: -0.562 local terms energy: -78.414281 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -7.735 tors. eta vs tors. theta energy: -21.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -126.264442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.264442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.264442 (E_RNA) where: Base-Base interactions energy: -62.012 where: short stacking energy: -32.543 Base-Backbone interact. energy: -0.302 local terms energy: -63.949996 where: bonds (distance) C4'-P energy: -9.259 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -2.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -103.828182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.828182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.828182 (E_RNA) where: Base-Base interactions energy: -43.103 where: short stacking energy: -40.033 Base-Backbone interact. energy: -0.220 local terms energy: -60.504964 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: 0.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -100.997095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.997095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.997095 (E_RNA) where: Base-Base interactions energy: -36.427 where: short stacking energy: -31.678 Base-Backbone interact. energy: 0.600 local terms energy: -65.170762 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -3.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -100.504164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.504164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.504164 (E_RNA) where: Base-Base interactions energy: -48.837 where: short stacking energy: -46.555 Base-Backbone interact. energy: 1.734 local terms energy: -53.400554 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -7.642 tors. eta vs tors. theta energy: -3.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -330.555582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.555582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.555582 (E_RNA) where: Base-Base interactions energy: -222.650 where: short stacking energy: -104.695 Base-Backbone interact. energy: -0.829 local terms energy: -107.076838 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -30.392 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: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -318.402634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.402634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.402634 (E_RNA) where: Base-Base interactions energy: -213.063 where: short stacking energy: -100.731 Base-Backbone interact. energy: -0.234 local terms energy: -105.104993 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -30.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -317.323710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.323710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.323710 (E_RNA) where: Base-Base interactions energy: -214.223 where: short stacking energy: -103.131 Base-Backbone interact. energy: -0.280 local terms energy: -102.820593 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -287.655015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.655015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.655015 (E_RNA) where: Base-Base interactions energy: -194.225 where: short stacking energy: -83.475 Base-Backbone interact. energy: -0.728 local terms energy: -92.702688 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -248.118488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.118488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.118488 (E_RNA) where: Base-Base interactions energy: -158.399 where: short stacking energy: -80.213 Base-Backbone interact. energy: -0.032 local terms energy: -89.687599 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -22.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -294.829483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.829483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.829483 (E_RNA) where: Base-Base interactions energy: -195.999 where: short stacking energy: -86.316 Base-Backbone interact. energy: -0.536 local terms energy: -98.295066 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -121.450902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.450902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.450902 (E_RNA) where: Base-Base interactions energy: -57.122 where: short stacking energy: -42.540 Base-Backbone interact. energy: -0.271 local terms energy: -64.058671 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -10.410 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -8.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -105.089814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.089814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.089814 (E_RNA) where: Base-Base interactions energy: -38.627 where: short stacking energy: -37.624 Base-Backbone interact. energy: -0.135 local terms energy: -66.328599 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -5.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -105.417817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.417817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.417817 (E_RNA) where: Base-Base interactions energy: -55.931 where: short stacking energy: -26.811 Base-Backbone interact. energy: -0.031 local terms energy: -49.455497 where: bonds (distance) C4'-P energy: -10.771 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: 0.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -91.855310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.855310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.855310 (E_RNA) where: Base-Base interactions energy: -35.477 where: short stacking energy: -24.337 Base-Backbone interact. energy: -0.121 local terms energy: -56.257550 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -4.971 tors. eta vs tors. theta energy: 3.992 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: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -324.964312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.964312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.964312 (E_RNA) where: Base-Base interactions energy: -220.142 where: short stacking energy: -104.657 Base-Backbone interact. energy: -0.001 local terms energy: -104.821635 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -30.257 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: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -315.974512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.974512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.974512 (E_RNA) where: Base-Base interactions energy: -216.100 where: short stacking energy: -93.631 Base-Backbone interact. energy: -0.009 local terms energy: -99.865714 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -30.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -312.974245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.974245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.974245 (E_RNA) where: Base-Base interactions energy: -211.154 where: short stacking energy: -95.169 Base-Backbone interact. energy: -1.010 local terms energy: -100.810519 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -26.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -266.663169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.663169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.663169 (E_RNA) where: Base-Base interactions energy: -174.792 where: short stacking energy: -77.358 Base-Backbone interact. energy: -0.656 local terms energy: -91.215026 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -23.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -281.387905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.387905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.387905 (E_RNA) where: Base-Base interactions energy: -193.461 where: short stacking energy: -70.879 Base-Backbone interact. energy: -0.693 local terms energy: -87.234116 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -19.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -299.608210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.608210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.608210 (E_RNA) where: Base-Base interactions energy: -206.570 where: short stacking energy: -97.376 Base-Backbone interact. energy: -0.003 local terms energy: -93.034323 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -11.885 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -29.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -116.383514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.383514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.383514 (E_RNA) where: Base-Base interactions energy: -50.157 where: short stacking energy: -47.905 Base-Backbone interact. energy: -0.057 local terms energy: -66.168758 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -6.432 tors. eta vs tors. theta energy: -7.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -108.685245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.685245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.685245 (E_RNA) where: Base-Base interactions energy: -46.746 where: short stacking energy: -34.943 Base-Backbone interact. energy: -1.058 local terms energy: -60.881458 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: 1.457 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: 203 Temperature: 1.300000 Total energy: -97.412663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.412663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.412663 (E_RNA) where: Base-Base interactions energy: -30.577 where: short stacking energy: -30.483 Base-Backbone interact. energy: -0.180 local terms energy: -66.655667 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -10.224 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -3.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -96.959649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.959649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.959649 (E_RNA) where: Base-Base interactions energy: -43.364 where: short stacking energy: -34.994 Base-Backbone interact. energy: 0.792 local terms energy: -54.386892 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: 4.325 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: 204 Temperature: 0.900000 Total energy: -325.509361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.509361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.509361 (E_RNA) where: Base-Base interactions energy: -220.302 where: short stacking energy: -99.304 Base-Backbone interact. energy: -0.168 local terms energy: -105.039436 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -28.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -316.473432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.473432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.473432 (E_RNA) where: Base-Base interactions energy: -213.707 where: short stacking energy: -95.418 Base-Backbone interact. energy: -0.978 local terms energy: -101.787609 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -31.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -331.433066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.433066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.433066 (E_RNA) where: Base-Base interactions energy: -221.561 where: short stacking energy: -99.667 Base-Backbone interact. energy: -1.322 local terms energy: -108.549663 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -30.538 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: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -276.571437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.571437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.571437 (E_RNA) where: Base-Base interactions energy: -187.401 where: short stacking energy: -73.381 Base-Backbone interact. energy: -0.121 local terms energy: -89.049862 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -12.183 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -23.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -303.890536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.890536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.890536 (E_RNA) where: Base-Base interactions energy: -204.851 where: short stacking energy: -92.120 Base-Backbone interact. energy: -0.392 local terms energy: -98.647321 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -27.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -279.331651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.331651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.331651 (E_RNA) where: Base-Base interactions energy: -186.358 where: short stacking energy: -81.503 Base-Backbone interact. energy: -0.042 local terms energy: -92.931261 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -24.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -114.987974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.987974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.987974 (E_RNA) where: Base-Base interactions energy: -48.333 where: short stacking energy: -48.167 Base-Backbone interact. energy: 0.502 local terms energy: -67.156777 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -11.224 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: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -108.636818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.636818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.636818 (E_RNA) where: Base-Base interactions energy: -44.611 where: short stacking energy: -39.307 Base-Backbone interact. energy: 0.847 local terms energy: -64.873392 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -11.913 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -0.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -99.909198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.909198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.909198 (E_RNA) where: Base-Base interactions energy: -39.048 where: short stacking energy: -39.048 Base-Backbone interact. energy: -0.092 local terms energy: -60.768848 where: bonds (distance) C4'-P energy: -8.936 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -10.605 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -10.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -90.249859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.249859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.249859 (E_RNA) where: Base-Base interactions energy: -28.953 where: short stacking energy: -27.806 Base-Backbone interact. energy: -0.339 local terms energy: -60.957510 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -4.252 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: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -318.994017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.994017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.994017 (E_RNA) where: Base-Base interactions energy: -216.522 where: short stacking energy: -96.284 Base-Backbone interact. energy: -0.802 local terms energy: -101.669582 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -10.681 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: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -319.326512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.326512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.326512 (E_RNA) where: Base-Base interactions energy: -208.625 where: short stacking energy: -93.665 Base-Backbone interact. energy: -0.461 local terms energy: -110.239982 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -29.785 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: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -306.816693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.816693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.816693 (E_RNA) where: Base-Base interactions energy: -207.187 where: short stacking energy: -89.929 Base-Backbone interact. energy: -0.008 local terms energy: -99.621639 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -319.122046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.122046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.122046 (E_RNA) where: Base-Base interactions energy: -220.881 where: short stacking energy: -100.313 Base-Backbone interact. energy: -0.624 local terms energy: -97.617278 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -11.008 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: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -286.245145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.245145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.245145 (E_RNA) where: Base-Base interactions energy: -194.436 where: short stacking energy: -75.696 Base-Backbone interact. energy: -0.119 local terms energy: -91.689940 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -20.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -265.846148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.846148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.846148 (E_RNA) where: Base-Base interactions energy: -180.359 where: short stacking energy: -71.359 Base-Backbone interact. energy: -0.012 local terms energy: -85.475184 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -19.141 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: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -112.071291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.071291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.071291 (E_RNA) where: Base-Base interactions energy: -47.408 where: short stacking energy: -41.499 Base-Backbone interact. energy: 0.218 local terms energy: -64.881177 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -5.792 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -4.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -115.246638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.246638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.246638 (E_RNA) where: Base-Base interactions energy: -51.048 where: short stacking energy: -51.048 Base-Backbone interact. energy: 0.018 local terms energy: -64.216160 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -8.503 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -12.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -101.767109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.767109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.767109 (E_RNA) where: Base-Base interactions energy: -47.498 where: short stacking energy: -28.074 Base-Backbone interact. energy: -0.407 local terms energy: -53.862442 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -13.861 flat angles C4'-P-C4' energy: -12.935 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: 2.513 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: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -91.082993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.082993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.082993 (E_RNA) where: Base-Base interactions energy: -38.462 where: short stacking energy: -31.588 Base-Backbone interact. energy: 0.657 local terms energy: -53.277942 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -4.348 tors. eta vs tors. theta energy: 6.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -329.704286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.704286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.704286 (E_RNA) where: Base-Base interactions energy: -227.449 where: short stacking energy: -102.339 Base-Backbone interact. energy: -1.616 local terms energy: -100.639517 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -29.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -323.551563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.551563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.551563 (E_RNA) where: Base-Base interactions energy: -220.855 where: short stacking energy: -97.380 Base-Backbone interact. energy: -0.108 local terms energy: -102.588864 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -29.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -318.139487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.139487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.139487 (E_RNA) where: Base-Base interactions energy: -213.945 where: short stacking energy: -102.684 Base-Backbone interact. energy: -0.001 local terms energy: -104.193622 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -31.634 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: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -306.417358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.417358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.417358 (E_RNA) where: Base-Base interactions energy: -207.639 where: short stacking energy: -95.692 Base-Backbone interact. energy: -0.013 local terms energy: -98.765809 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -30.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -275.581905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.581905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.581905 (E_RNA) where: Base-Base interactions energy: -183.301 where: short stacking energy: -68.081 Base-Backbone interact. energy: 0.163 local terms energy: -92.443670 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -24.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -274.205672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.205672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.205672 (E_RNA) where: Base-Base interactions energy: -179.999 where: short stacking energy: -70.552 Base-Backbone interact. energy: -0.926 local terms energy: -93.280585 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -22.126 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: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -110.598440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.598440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.598440 (E_RNA) where: Base-Base interactions energy: -40.935 where: short stacking energy: -33.613 Base-Backbone interact. energy: -0.089 local terms energy: -69.575086 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -4.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -111.111630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.111630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.111630 (E_RNA) where: Base-Base interactions energy: -53.791 where: short stacking energy: -32.975 Base-Backbone interact. energy: -0.270 local terms energy: -57.050533 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -9.337 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -3.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -108.106310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.106310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.106310 (E_RNA) where: Base-Base interactions energy: -48.671 where: short stacking energy: -35.016 Base-Backbone interact. energy: 0.126 local terms energy: -59.561477 where: bonds (distance) C4'-P energy: -7.506 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -6.820 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: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -97.176658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.176658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.176658 (E_RNA) where: Base-Base interactions energy: -34.255 where: short stacking energy: -24.998 Base-Backbone interact. energy: -0.356 local terms energy: -62.565715 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: 3.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -329.169095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.169095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.169095 (E_RNA) where: Base-Base interactions energy: -223.191 where: short stacking energy: -107.874 Base-Backbone interact. energy: -1.623 local terms energy: -104.354922 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -31.463 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: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -314.312348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.312348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.312348 (E_RNA) where: Base-Base interactions energy: -219.233 where: short stacking energy: -91.587 Base-Backbone interact. energy: -0.352 local terms energy: -94.727653 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -26.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -310.715625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.715625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.715625 (E_RNA) where: Base-Base interactions energy: -212.435 where: short stacking energy: -99.271 Base-Backbone interact. energy: -0.165 local terms energy: -98.115783 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -30.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -306.732489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.732489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.732489 (E_RNA) where: Base-Base interactions energy: -208.165 where: short stacking energy: -90.071 Base-Backbone interact. energy: -0.860 local terms energy: -97.707436 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -29.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -274.273046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.273046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.273046 (E_RNA) where: Base-Base interactions energy: -177.147 where: short stacking energy: -74.963 Base-Backbone interact. energy: 0.517 local terms energy: -97.642352 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -19.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -253.696992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.696992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.696992 (E_RNA) where: Base-Base interactions energy: -167.344 where: short stacking energy: -68.144 Base-Backbone interact. energy: -0.137 local terms energy: -86.215382 where: bonds (distance) C4'-P energy: -10.822 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -21.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -131.914736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.914736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.914736 (E_RNA) where: Base-Base interactions energy: -62.827 where: short stacking energy: -38.376 Base-Backbone interact. energy: -0.075 local terms energy: -69.012591 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -8.760 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -2.774 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: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -109.051269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.051269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.051269 (E_RNA) where: Base-Base interactions energy: -35.922 where: short stacking energy: -22.475 Base-Backbone interact. energy: 0.022 local terms energy: -73.151992 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -4.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -124.212863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.212863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.212863 (E_RNA) where: Base-Base interactions energy: -52.780 where: short stacking energy: -33.425 Base-Backbone interact. energy: -0.292 local terms energy: -71.140229 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -11.483 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -9.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -92.398848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.398848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.398848 (E_RNA) where: Base-Base interactions energy: -37.236 where: short stacking energy: -29.658 Base-Backbone interact. energy: -0.213 local terms energy: -54.949839 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -8.028 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: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -329.426899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.426899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.426899 (E_RNA) where: Base-Base interactions energy: -223.923 where: short stacking energy: -101.230 Base-Backbone interact. energy: -0.831 local terms energy: -104.673468 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -29.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -319.136046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.136046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.136046 (E_RNA) where: Base-Base interactions energy: -213.697 where: short stacking energy: -92.484 Base-Backbone interact. energy: -0.101 local terms energy: -105.338469 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -29.030 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: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -319.848116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.848116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.848116 (E_RNA) where: Base-Base interactions energy: -218.365 where: short stacking energy: -90.023 Base-Backbone interact. energy: 0.077 local terms energy: -101.559428 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -28.488 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: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -308.501819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.501819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.501819 (E_RNA) where: Base-Base interactions energy: -209.097 where: short stacking energy: -85.582 Base-Backbone interact. energy: 0.889 local terms energy: -100.293206 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -26.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -272.737674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.737674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.737674 (E_RNA) where: Base-Base interactions energy: -178.240 where: short stacking energy: -70.308 Base-Backbone interact. energy: -0.579 local terms energy: -93.917945 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -20.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -263.814763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.814763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.814763 (E_RNA) where: Base-Base interactions energy: -177.746 where: short stacking energy: -71.552 Base-Backbone interact. energy: -0.519 local terms energy: -85.549139 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -20.430 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: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -110.768572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.768572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.768572 (E_RNA) where: Base-Base interactions energy: -48.775 where: short stacking energy: -46.769 Base-Backbone interact. energy: -0.160 local terms energy: -61.834405 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -3.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -140.530718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.530718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.530718 (E_RNA) where: Base-Base interactions energy: -75.990 where: short stacking energy: -41.297 Base-Backbone interact. energy: -0.370 local terms energy: -64.170318 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -7.735 tors. eta vs tors. theta energy: -9.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -113.236481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.236481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.236481 (E_RNA) where: Base-Base interactions energy: -36.827 where: short stacking energy: -36.827 Base-Backbone interact. energy: -0.104 local terms energy: -76.305059 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -14.218 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: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -93.212107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.212107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.212107 (E_RNA) where: Base-Base interactions energy: -33.789 where: short stacking energy: -26.394 Base-Backbone interact. energy: -0.023 local terms energy: -59.400378 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: 1.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -335.937699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.937699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.937699 (E_RNA) where: Base-Base interactions energy: -225.743 where: short stacking energy: -105.525 Base-Backbone interact. energy: -0.089 local terms energy: -110.105664 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -30.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -324.559239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.559239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.559239 (E_RNA) where: Base-Base interactions energy: -218.172 where: short stacking energy: -104.891 Base-Backbone interact. energy: -0.500 local terms energy: -105.887623 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -30.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -301.426840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.426840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.426840 (E_RNA) where: Base-Base interactions energy: -205.243 where: short stacking energy: -85.731 Base-Backbone interact. energy: -0.493 local terms energy: -95.691053 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -22.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -304.858972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.858972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.858972 (E_RNA) where: Base-Base interactions energy: -210.296 where: short stacking energy: -92.610 Base-Backbone interact. energy: -0.242 local terms energy: -94.321286 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -272.346644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.346644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.346644 (E_RNA) where: Base-Base interactions energy: -180.484 where: short stacking energy: -76.533 Base-Backbone interact. energy: -0.575 local terms energy: -91.287809 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -26.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -265.618030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.618030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.618030 (E_RNA) where: Base-Base interactions energy: -178.019 where: short stacking energy: -74.858 Base-Backbone interact. energy: -0.078 local terms energy: -87.520401 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -18.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -112.963689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.963689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.963689 (E_RNA) where: Base-Base interactions energy: -56.859 where: short stacking energy: -26.506 Base-Backbone interact. energy: 0.641 local terms energy: -56.745502 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -102.995930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.995930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.995930 (E_RNA) where: Base-Base interactions energy: -37.196 where: short stacking energy: -24.427 Base-Backbone interact. energy: 1.202 local terms energy: -67.002124 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -4.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -106.417728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.417728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.417728 (E_RNA) where: Base-Base interactions energy: -36.515 where: short stacking energy: -33.036 Base-Backbone interact. energy: -0.692 local terms energy: -69.210338 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -8.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -94.498770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.498770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.498770 (E_RNA) where: Base-Base interactions energy: -39.824 where: short stacking energy: -26.751 Base-Backbone interact. energy: -0.217 local terms energy: -54.457730 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -9.402 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -1.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -334.799697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.799697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.799697 (E_RNA) where: Base-Base interactions energy: -221.138 where: short stacking energy: -104.736 Base-Backbone interact. energy: -1.335 local terms energy: -112.327054 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -318.003606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.003606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.003606 (E_RNA) where: Base-Base interactions energy: -217.625 where: short stacking energy: -90.598 Base-Backbone interact. energy: -0.475 local terms energy: -99.904026 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -27.588 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: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -312.788231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.788231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.788231 (E_RNA) where: Base-Base interactions energy: -214.726 where: short stacking energy: -93.231 Base-Backbone interact. energy: -0.005 local terms energy: -98.057143 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -29.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -306.640406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.640406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.640406 (E_RNA) where: Base-Base interactions energy: -203.470 where: short stacking energy: -95.394 Base-Backbone interact. energy: -0.106 local terms energy: -103.064510 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -29.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -278.821163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.821163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.821163 (E_RNA) where: Base-Base interactions energy: -198.392 where: short stacking energy: -84.486 Base-Backbone interact. energy: -0.427 local terms energy: -80.002008 where: bonds (distance) C4'-P energy: -10.096 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -21.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -269.279137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.279137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.279137 (E_RNA) where: Base-Base interactions energy: -176.304 where: short stacking energy: -74.406 Base-Backbone interact. energy: -0.475 local terms energy: -92.499731 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -106.664891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.664891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.664891 (E_RNA) where: Base-Base interactions energy: -35.731 where: short stacking energy: -35.731 Base-Backbone interact. energy: -0.148 local terms energy: -70.785316 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -7.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -110.497326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.497326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.497326 (E_RNA) where: Base-Base interactions energy: -43.227 where: short stacking energy: -34.990 Base-Backbone interact. energy: -1.336 local terms energy: -65.934335 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -12.848 flat angles P-C4'-P energy: -15.074 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: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -99.466804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.466804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.466804 (E_RNA) where: Base-Base interactions energy: -35.102 where: short stacking energy: -35.102 Base-Backbone interact. energy: -0.272 local terms energy: -64.092839 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -2.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -89.072888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.072888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.072888 (E_RNA) where: Base-Base interactions energy: -24.071 where: short stacking energy: -13.952 Base-Backbone interact. energy: -0.755 local terms energy: -64.246432 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: 6.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -319.407506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.407506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.407506 (E_RNA) where: Base-Base interactions energy: -205.687 where: short stacking energy: -95.989 Base-Backbone interact. energy: -0.042 local terms energy: -113.678899 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -33.162 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: 211 Temperature: 0.950000 Total energy: -316.207815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.207815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.207815 (E_RNA) where: Base-Base interactions energy: -218.435 where: short stacking energy: -99.098 Base-Backbone interact. energy: -0.006 local terms energy: -97.767202 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -31.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -330.746284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.746284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.746284 (E_RNA) where: Base-Base interactions energy: -215.401 where: short stacking energy: -100.033 Base-Backbone interact. energy: -1.283 local terms energy: -114.062496 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -18.960 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: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -292.974233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.974233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.974233 (E_RNA) where: Base-Base interactions energy: -189.832 where: short stacking energy: -89.233 Base-Backbone interact. energy: -0.223 local terms energy: -102.919380 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -12.827 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: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -307.159747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.159747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.159747 (E_RNA) where: Base-Base interactions energy: -210.787 where: short stacking energy: -98.413 Base-Backbone interact. energy: -0.169 local terms energy: -96.203677 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -28.987 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: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -266.119129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.119129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.119129 (E_RNA) where: Base-Base interactions energy: -171.516 where: short stacking energy: -73.154 Base-Backbone interact. energy: -0.001 local terms energy: -94.601726 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -24.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -125.614929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.614929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.614929 (E_RNA) where: Base-Base interactions energy: -50.501 where: short stacking energy: -47.061 Base-Backbone interact. energy: -0.017 local terms energy: -75.097461 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -9.836 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -12.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -102.856175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.856175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.856175 (E_RNA) where: Base-Base interactions energy: -39.405 where: short stacking energy: -38.417 Base-Backbone interact. energy: -0.306 local terms energy: -63.145733 where: bonds (distance) C4'-P energy: -8.580 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -6.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -101.165588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.165588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.165588 (E_RNA) where: Base-Base interactions energy: -44.260 where: short stacking energy: -17.956 Base-Backbone interact. energy: -0.379 local terms energy: -56.526614 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: 5.396 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: 211 Temperature: 1.350000 Total energy: -106.195768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.195768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.195768 (E_RNA) where: Base-Base interactions energy: -49.068 where: short stacking energy: -18.033 Base-Backbone interact. energy: -0.062 local terms energy: -57.066247 where: bonds (distance) C4'-P energy: -10.335 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -10.997 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: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -323.858406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.858406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.858406 (E_RNA) where: Base-Base interactions energy: -218.988 where: short stacking energy: -98.792 Base-Backbone interact. energy: -0.100 local terms energy: -104.770059 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -30.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -315.880201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.880201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.880201 (E_RNA) where: Base-Base interactions energy: -207.848 where: short stacking energy: -94.917 Base-Backbone interact. energy: -0.211 local terms energy: -107.821639 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -29.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -323.534599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.534599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.534599 (E_RNA) where: Base-Base interactions energy: -221.237 where: short stacking energy: -100.872 Base-Backbone interact. energy: -2.036 local terms energy: -100.261896 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -29.992 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: 212 Temperature: 1.050000 Total energy: -292.973294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.973294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.973294 (E_RNA) where: Base-Base interactions energy: -198.255 where: short stacking energy: -88.234 Base-Backbone interact. energy: -0.008 local terms energy: -94.710461 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -14.559 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -27.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -306.142817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.142817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.142817 (E_RNA) where: Base-Base interactions energy: -201.297 where: short stacking energy: -94.323 Base-Backbone interact. energy: -0.291 local terms energy: -104.554632 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -266.178489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.178489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.178489 (E_RNA) where: Base-Base interactions energy: -180.528 where: short stacking energy: -78.669 Base-Backbone interact. energy: -0.531 local terms energy: -85.119773 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -14.351 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -20.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -123.459122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.459122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.459122 (E_RNA) where: Base-Base interactions energy: -59.952 where: short stacking energy: -44.355 Base-Backbone interact. energy: 0.681 local terms energy: -64.188739 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -5.973 tors. eta vs tors. theta energy: -5.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -112.079907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.079907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.079907 (E_RNA) where: Base-Base interactions energy: -53.883 where: short stacking energy: -47.435 Base-Backbone interact. energy: -0.241 local terms energy: -57.955980 where: bonds (distance) C4'-P energy: -12.026 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -6.848 tors. eta vs tors. theta energy: -5.159 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: 212 Temperature: 1.300000 Total energy: -98.942080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.942080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.942080 (E_RNA) where: Base-Base interactions energy: -35.860 where: short stacking energy: -25.874 Base-Backbone interact. energy: 0.523 local terms energy: -63.605240 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -1.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -94.863091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.863091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.863091 (E_RNA) where: Base-Base interactions energy: -30.576 where: short stacking energy: -24.121 Base-Backbone interact. energy: -0.049 local terms energy: -64.238982 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: 0.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -324.816532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.816532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.816532 (E_RNA) where: Base-Base interactions energy: -220.752 where: short stacking energy: -99.585 Base-Backbone interact. energy: -0.002 local terms energy: -104.062507 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -28.116 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: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -330.131929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.131929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.131929 (E_RNA) where: Base-Base interactions energy: -218.929 where: short stacking energy: -102.596 Base-Backbone interact. energy: -0.055 local terms energy: -111.148456 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -29.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -316.348346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.348346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.348346 (E_RNA) where: Base-Base interactions energy: -208.113 where: short stacking energy: -98.870 Base-Backbone interact. energy: -0.004 local terms energy: -108.231623 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -30.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -303.599395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.599395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.599395 (E_RNA) where: Base-Base interactions energy: -209.143 where: short stacking energy: -93.617 Base-Backbone interact. energy: -0.038 local terms energy: -94.418651 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -26.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -267.051786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.051786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.051786 (E_RNA) where: Base-Base interactions energy: -172.262 where: short stacking energy: -77.677 Base-Backbone interact. energy: -0.002 local terms energy: -94.787296 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -24.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -264.546060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.546060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.546060 (E_RNA) where: Base-Base interactions energy: -171.701 where: short stacking energy: -79.451 Base-Backbone interact. energy: -0.068 local terms energy: -92.777304 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -21.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -115.031104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.031104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.031104 (E_RNA) where: Base-Base interactions energy: -45.460 where: short stacking energy: -45.460 Base-Backbone interact. energy: -0.051 local terms energy: -69.520167 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -8.256 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: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -113.207107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.207107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.207107 (E_RNA) where: Base-Base interactions energy: -46.728 where: short stacking energy: -36.442 Base-Backbone interact. energy: 1.174 local terms energy: -67.652469 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -8.330 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: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -98.211769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.211769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.211769 (E_RNA) where: Base-Base interactions energy: -35.901 where: short stacking energy: -35.901 Base-Backbone interact. energy: -1.083 local terms energy: -61.227299 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: -4.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -96.083812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.083812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.083812 (E_RNA) where: Base-Base interactions energy: -37.011 where: short stacking energy: -25.502 Base-Backbone interact. energy: -0.661 local terms energy: -58.411552 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -5.769 tors. eta vs tors. theta energy: -1.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -321.873670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.873670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.873670 (E_RNA) where: Base-Base interactions energy: -211.809 where: short stacking energy: -94.346 Base-Backbone interact. energy: -0.001 local terms energy: -110.064419 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -318.311119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.311119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.311119 (E_RNA) where: Base-Base interactions energy: -213.772 where: short stacking energy: -103.405 Base-Backbone interact. energy: -0.590 local terms energy: -103.949215 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -28.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -334.532906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.532906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.532906 (E_RNA) where: Base-Base interactions energy: -218.852 where: short stacking energy: -94.991 Base-Backbone interact. energy: -0.769 local terms energy: -114.911380 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -30.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -307.896767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.896767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.896767 (E_RNA) where: Base-Base interactions energy: -208.721 where: short stacking energy: -95.825 Base-Backbone interact. energy: -0.144 local terms energy: -99.031813 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -28.163 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: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -267.993968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.993968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.993968 (E_RNA) where: Base-Base interactions energy: -182.761 where: short stacking energy: -79.492 Base-Backbone interact. energy: -0.093 local terms energy: -85.139836 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -21.527 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: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -258.842533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.842533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.842533 (E_RNA) where: Base-Base interactions energy: -176.253 where: short stacking energy: -75.894 Base-Backbone interact. energy: -0.463 local terms energy: -82.127044 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -22.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -114.497461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.497461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.497461 (E_RNA) where: Base-Base interactions energy: -37.297 where: short stacking energy: -37.297 Base-Backbone interact. energy: 1.455 local terms energy: -78.655864 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -10.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -107.303004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.303004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.303004 (E_RNA) where: Base-Base interactions energy: -41.343 where: short stacking energy: -41.594 Base-Backbone interact. energy: 0.264 local terms energy: -66.224496 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -10.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -101.629288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.629288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.629288 (E_RNA) where: Base-Base interactions energy: -36.170 where: short stacking energy: -30.604 Base-Backbone interact. energy: -0.300 local terms energy: -65.158948 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -1.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -92.270841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.270841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.270841 (E_RNA) where: Base-Base interactions energy: -34.822 where: short stacking energy: -23.088 Base-Backbone interact. energy: -0.556 local terms energy: -56.892650 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -1.375 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: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -321.860123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.860123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.860123 (E_RNA) where: Base-Base interactions energy: -215.198 where: short stacking energy: -100.405 Base-Backbone interact. energy: -2.155 local terms energy: -104.506789 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -28.257 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: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -309.344849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.344849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.344849 (E_RNA) where: Base-Base interactions energy: -210.630 where: short stacking energy: -93.524 Base-Backbone interact. energy: -0.532 local terms energy: -98.182232 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -16.025 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: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -314.103115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.103115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.103115 (E_RNA) where: Base-Base interactions energy: -210.048 where: short stacking energy: -101.001 Base-Backbone interact. energy: -0.001 local terms energy: -104.054983 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -31.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -306.406621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.406621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.406621 (E_RNA) where: Base-Base interactions energy: -208.523 where: short stacking energy: -99.958 Base-Backbone interact. energy: -0.029 local terms energy: -97.854339 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -256.990162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.990162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.990162 (E_RNA) where: Base-Base interactions energy: -169.638 where: short stacking energy: -71.391 Base-Backbone interact. energy: -0.076 local terms energy: -87.276034 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -16.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -248.536575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.536575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.536575 (E_RNA) where: Base-Base interactions energy: -176.473 where: short stacking energy: -68.247 Base-Backbone interact. energy: -0.230 local terms energy: -71.833416 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -12.334 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -16.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -110.505934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.505934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.505934 (E_RNA) where: Base-Base interactions energy: -40.743 where: short stacking energy: -37.222 Base-Backbone interact. energy: 1.561 local terms energy: -71.323902 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -7.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -101.990831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.990831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.990831 (E_RNA) where: Base-Base interactions energy: -31.348 where: short stacking energy: -31.348 Base-Backbone interact. energy: -0.142 local terms energy: -70.501010 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -3.289 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: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -111.412630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.412630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.412630 (E_RNA) where: Base-Base interactions energy: -38.209 where: short stacking energy: -34.098 Base-Backbone interact. energy: 0.470 local terms energy: -73.673984 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -4.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -100.499246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.499246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.499246 (E_RNA) where: Base-Base interactions energy: -41.022 where: short stacking energy: -22.597 Base-Backbone interact. energy: 0.590 local terms energy: -60.067358 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: -3.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -331.182805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.182805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.182805 (E_RNA) where: Base-Base interactions energy: -223.446 where: short stacking energy: -103.437 Base-Backbone interact. energy: -0.774 local terms energy: -106.962695 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -30.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -319.580543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.580543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.580543 (E_RNA) where: Base-Base interactions energy: -214.875 where: short stacking energy: -99.368 Base-Backbone interact. energy: -1.817 local terms energy: -102.888481 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -26.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -314.292719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.292719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.292719 (E_RNA) where: Base-Base interactions energy: -211.939 where: short stacking energy: -90.864 Base-Backbone interact. energy: -0.992 local terms energy: -101.361968 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -26.865 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: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -297.179840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.179840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.179840 (E_RNA) where: Base-Base interactions energy: -192.797 where: short stacking energy: -89.123 Base-Backbone interact. energy: -0.253 local terms energy: -104.129921 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -29.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -282.332481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.332481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.332481 (E_RNA) where: Base-Base interactions energy: -195.704 where: short stacking energy: -70.708 Base-Backbone interact. energy: 1.177 local terms energy: -87.805997 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -25.219 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: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -267.633703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.633703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.633703 (E_RNA) where: Base-Base interactions energy: -180.204 where: short stacking energy: -70.526 Base-Backbone interact. energy: 1.656 local terms energy: -89.085543 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -115.579829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.579829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.579829 (E_RNA) where: Base-Base interactions energy: -45.955 where: short stacking energy: -42.117 Base-Backbone interact. energy: -0.484 local terms energy: -69.141231 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -1.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -99.524316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.524316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.524316 (E_RNA) where: Base-Base interactions energy: -27.118 where: short stacking energy: -26.671 Base-Backbone interact. energy: -0.306 local terms energy: -72.099599 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -1.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -105.862518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.862518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.862518 (E_RNA) where: Base-Base interactions energy: -37.279 where: short stacking energy: -32.576 Base-Backbone interact. energy: -0.737 local terms energy: -67.846685 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -3.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -100.072357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.072357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.072357 (E_RNA) where: Base-Base interactions energy: -43.369 where: short stacking energy: -29.811 Base-Backbone interact. energy: -0.081 local terms energy: -56.622100 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -2.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -335.207240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.207240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.207240 (E_RNA) where: Base-Base interactions energy: -223.745 where: short stacking energy: -103.338 Base-Backbone interact. energy: -0.053 local terms energy: -111.409162 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -31.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -321.007971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.007971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.007971 (E_RNA) where: Base-Base interactions energy: -219.726 where: short stacking energy: -94.702 Base-Backbone interact. energy: -1.436 local terms energy: -99.845872 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -29.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -305.943409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.943409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.943409 (E_RNA) where: Base-Base interactions energy: -209.020 where: short stacking energy: -92.957 Base-Backbone interact. energy: -0.167 local terms energy: -96.756640 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -25.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -304.151358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.151358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.151358 (E_RNA) where: Base-Base interactions energy: -205.928 where: short stacking energy: -91.552 Base-Backbone interact. energy: -0.835 local terms energy: -97.389119 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -28.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -270.844186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.844186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.844186 (E_RNA) where: Base-Base interactions energy: -185.576 where: short stacking energy: -76.250 Base-Backbone interact. energy: -1.045 local terms energy: -84.223204 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -21.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -284.756394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.756394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.756394 (E_RNA) where: Base-Base interactions energy: -190.742 where: short stacking energy: -86.072 Base-Backbone interact. energy: 0.558 local terms energy: -94.572281 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -22.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -123.904696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.904696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.904696 (E_RNA) where: Base-Base interactions energy: -51.203 where: short stacking energy: -38.966 Base-Backbone interact. energy: -0.068 local terms energy: -72.633832 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -8.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -110.588237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.588237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.588237 (E_RNA) where: Base-Base interactions energy: -52.587 where: short stacking energy: -27.353 Base-Backbone interact. energy: -0.475 local terms energy: -57.526371 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: 1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -108.007881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.007881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.007881 (E_RNA) where: Base-Base interactions energy: -41.331 where: short stacking energy: -39.802 Base-Backbone interact. energy: -0.372 local terms energy: -66.304793 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -11.208 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -5.459 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: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -105.151553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.151553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.151553 (E_RNA) where: Base-Base interactions energy: -37.387 where: short stacking energy: -37.387 Base-Backbone interact. energy: 0.924 local terms energy: -68.689192 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -4.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -329.389621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.389621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.389621 (E_RNA) where: Base-Base interactions energy: -221.663 where: short stacking energy: -99.751 Base-Backbone interact. energy: -0.703 local terms energy: -107.022862 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -16.529 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: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -317.981316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.981316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.981316 (E_RNA) where: Base-Base interactions energy: -215.380 where: short stacking energy: -93.410 Base-Backbone interact. energy: -0.332 local terms energy: -102.269357 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -29.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -310.668087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.668087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.668087 (E_RNA) where: Base-Base interactions energy: -203.885 where: short stacking energy: -88.236 Base-Backbone interact. energy: -0.042 local terms energy: -106.741689 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -313.413063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.413063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.413063 (E_RNA) where: Base-Base interactions energy: -206.757 where: short stacking energy: -94.200 Base-Backbone interact. energy: -0.480 local terms energy: -106.176063 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -273.374154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.374154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.374154 (E_RNA) where: Base-Base interactions energy: -186.112 where: short stacking energy: -83.477 Base-Backbone interact. energy: -0.263 local terms energy: -86.998722 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -277.425021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.425021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.425021 (E_RNA) where: Base-Base interactions energy: -186.780 where: short stacking energy: -80.896 Base-Backbone interact. energy: -0.004 local terms energy: -90.641409 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -22.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -110.391401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.391401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.391401 (E_RNA) where: Base-Base interactions energy: -42.591 where: short stacking energy: -37.616 Base-Backbone interact. energy: 1.783 local terms energy: -69.583175 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -4.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -104.444297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.444297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.444297 (E_RNA) where: Base-Base interactions energy: -42.617 where: short stacking energy: -39.694 Base-Backbone interact. energy: -0.172 local terms energy: -61.655213 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -10.831 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -7.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -94.551025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.551025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.551025 (E_RNA) where: Base-Base interactions energy: -36.671 where: short stacking energy: -34.739 Base-Backbone interact. energy: 2.944 local terms energy: -60.823798 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -5.455 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: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -98.638976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.638976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.638976 (E_RNA) where: Base-Base interactions energy: -32.750 where: short stacking energy: -27.860 Base-Backbone interact. energy: 0.224 local terms energy: -66.112960 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -3.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -325.941220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.941220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.941220 (E_RNA) where: Base-Base interactions energy: -221.051 where: short stacking energy: -101.878 Base-Backbone interact. energy: -1.643 local terms energy: -103.247455 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -15.368 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: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -323.140345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.140345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.140345 (E_RNA) where: Base-Base interactions energy: -219.368 where: short stacking energy: -100.526 Base-Backbone interact. energy: -0.019 local terms energy: -103.753309 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -28.775 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: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -329.243089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.243089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.243089 (E_RNA) where: Base-Base interactions energy: -221.052 where: short stacking energy: -104.946 Base-Backbone interact. energy: -1.584 local terms energy: -106.607482 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -28.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -306.794306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.794306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.794306 (E_RNA) where: Base-Base interactions energy: -204.957 where: short stacking energy: -95.742 Base-Backbone interact. energy: -0.695 local terms energy: -101.142340 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -29.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -275.542805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.542805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.542805 (E_RNA) where: Base-Base interactions energy: -188.036 where: short stacking energy: -76.740 Base-Backbone interact. energy: -0.258 local terms energy: -87.248417 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -25.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -252.289375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.289375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.289375 (E_RNA) where: Base-Base interactions energy: -173.479 where: short stacking energy: -69.854 Base-Backbone interact. energy: -0.665 local terms energy: -78.145706 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -11.960 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -19.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -118.524887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.524887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.524887 (E_RNA) where: Base-Base interactions energy: -48.047 where: short stacking energy: -34.547 Base-Backbone interact. energy: -0.050 local terms energy: -70.427511 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -1.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -100.228350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.228350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.228350 (E_RNA) where: Base-Base interactions energy: -37.595 where: short stacking energy: -25.927 Base-Backbone interact. energy: -1.117 local terms energy: -61.516451 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: 1.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -114.304104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.304104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.304104 (E_RNA) where: Base-Base interactions energy: -50.492 where: short stacking energy: -32.343 Base-Backbone interact. energy: -0.388 local terms energy: -63.424010 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -4.250 tors. eta vs tors. theta energy: -1.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -95.889659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.889659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.889659 (E_RNA) where: Base-Base interactions energy: -35.786 where: short stacking energy: -23.979 Base-Backbone interact. energy: -0.174 local terms energy: -59.929884 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -3.669 tors. eta vs tors. theta energy: -0.013 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: 220 Temperature: 0.900000 Total energy: -309.756141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.756141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.756141 (E_RNA) where: Base-Base interactions energy: -206.151 where: short stacking energy: -95.919 Base-Backbone interact. energy: -0.006 local terms energy: -103.599813 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -323.670367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.670367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.670367 (E_RNA) where: Base-Base interactions energy: -217.092 where: short stacking energy: -99.892 Base-Backbone interact. energy: -0.288 local terms energy: -106.290520 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -30.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -314.018767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.018767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.018767 (E_RNA) where: Base-Base interactions energy: -214.269 where: short stacking energy: -98.196 Base-Backbone interact. energy: -0.014 local terms energy: -99.735662 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -27.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -310.538461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.538461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.538461 (E_RNA) where: Base-Base interactions energy: -208.698 where: short stacking energy: -100.609 Base-Backbone interact. energy: 0.841 local terms energy: -102.680602 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -274.549746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.549746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.549746 (E_RNA) where: Base-Base interactions energy: -193.362 where: short stacking energy: -80.117 Base-Backbone interact. energy: -1.004 local terms energy: -80.182995 where: bonds (distance) C4'-P energy: -6.038 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -22.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -263.795631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.795631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.795631 (E_RNA) where: Base-Base interactions energy: -172.914 where: short stacking energy: -77.645 Base-Backbone interact. energy: -0.084 local terms energy: -90.797354 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -22.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -137.734119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.734119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.734119 (E_RNA) where: Base-Base interactions energy: -56.813 where: short stacking energy: -49.739 Base-Backbone interact. energy: -0.020 local terms energy: -80.901124 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -10.775 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: 220 Temperature: 1.250000 Total energy: -102.453948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.453948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.453948 (E_RNA) where: Base-Base interactions energy: -30.491 where: short stacking energy: -29.068 Base-Backbone interact. energy: -0.134 local terms energy: -71.828531 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -7.356 tors. eta vs tors. theta energy: -5.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -103.753380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.753380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.753380 (E_RNA) where: Base-Base interactions energy: -42.263 where: short stacking energy: -41.676 Base-Backbone interact. energy: 0.437 local terms energy: -61.927043 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -12.444 flat angles C4'-P-C4' energy: -11.488 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -6.149 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: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -92.501106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.501106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.501106 (E_RNA) where: Base-Base interactions energy: -39.412 where: short stacking energy: -26.515 Base-Backbone interact. energy: -0.181 local terms energy: -52.907881 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -10.776 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: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -331.659648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.659648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.659648 (E_RNA) where: Base-Base interactions energy: -220.993 where: short stacking energy: -93.299 Base-Backbone interact. energy: -0.301 local terms energy: -110.365510 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -29.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -323.613785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.613785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.613785 (E_RNA) where: Base-Base interactions energy: -216.587 where: short stacking energy: -98.246 Base-Backbone interact. energy: -1.172 local terms energy: -105.854698 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -28.702 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: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -321.879097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.879097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.879097 (E_RNA) where: Base-Base interactions energy: -219.732 where: short stacking energy: -99.087 Base-Backbone interact. energy: -0.042 local terms energy: -102.105140 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -27.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -300.353038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.353038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.353038 (E_RNA) where: Base-Base interactions energy: -199.023 where: short stacking energy: -88.896 Base-Backbone interact. energy: -0.030 local terms energy: -101.299768 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -29.969 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: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -285.996961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.996961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.996961 (E_RNA) where: Base-Base interactions energy: -198.723 where: short stacking energy: -85.342 Base-Backbone interact. energy: -0.027 local terms energy: -87.247315 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: -22.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -274.474879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.474879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.474879 (E_RNA) where: Base-Base interactions energy: -181.413 where: short stacking energy: -78.496 Base-Backbone interact. energy: -0.009 local terms energy: -93.052632 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -21.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -125.434952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.434952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.434952 (E_RNA) where: Base-Base interactions energy: -61.805 where: short stacking energy: -42.814 Base-Backbone interact. energy: -0.475 local terms energy: -63.154124 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -5.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -111.050448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.050448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.050448 (E_RNA) where: Base-Base interactions energy: -42.538 where: short stacking energy: -42.283 Base-Backbone interact. energy: -0.275 local terms energy: -68.237993 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -6.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -100.114695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.114695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.114695 (E_RNA) where: Base-Base interactions energy: -30.887 where: short stacking energy: -30.887 Base-Backbone interact. energy: 0.578 local terms energy: -69.806056 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -4.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -94.724752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.724752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.724752 (E_RNA) where: Base-Base interactions energy: -27.031 where: short stacking energy: -25.032 Base-Backbone interact. energy: 0.456 local terms energy: -68.149951 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -4.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -315.940113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.940113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.940113 (E_RNA) where: Base-Base interactions energy: -216.773 where: short stacking energy: -96.014 Base-Backbone interact. energy: -0.594 local terms energy: -98.573377 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -27.739 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: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -322.730867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.730867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.730867 (E_RNA) where: Base-Base interactions energy: -218.526 where: short stacking energy: -90.251 Base-Backbone interact. energy: -0.537 local terms energy: -103.667747 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -18.016 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: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -317.180482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.180482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.180482 (E_RNA) where: Base-Base interactions energy: -208.901 where: short stacking energy: -93.719 Base-Backbone interact. energy: -0.099 local terms energy: -108.180374 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -15.240 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: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -302.138781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.138781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.138781 (E_RNA) where: Base-Base interactions energy: -204.579 where: short stacking energy: -92.205 Base-Backbone interact. energy: -0.991 local terms energy: -96.568698 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -29.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -281.130658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.130658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.130658 (E_RNA) where: Base-Base interactions energy: -192.540 where: short stacking energy: -79.435 Base-Backbone interact. energy: -0.015 local terms energy: -88.575453 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -23.684 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: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -282.687960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.687960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.687960 (E_RNA) where: Base-Base interactions energy: -199.179 where: short stacking energy: -85.253 Base-Backbone interact. energy: -0.231 local terms energy: -83.277561 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -27.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -124.928637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.928637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.928637 (E_RNA) where: Base-Base interactions energy: -50.283 where: short stacking energy: -46.764 Base-Backbone interact. energy: -1.101 local terms energy: -73.544208 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -4.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -115.707574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.707574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.707574 (E_RNA) where: Base-Base interactions energy: -45.413 where: short stacking energy: -40.765 Base-Backbone interact. energy: -0.371 local terms energy: -69.923358 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -7.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -110.346743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.346743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.346743 (E_RNA) where: Base-Base interactions energy: -51.741 where: short stacking energy: -38.065 Base-Backbone interact. energy: 0.049 local terms energy: -58.654935 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -10.340 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: -3.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -96.582848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.582848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.582848 (E_RNA) where: Base-Base interactions energy: -40.601 where: short stacking energy: -30.830 Base-Backbone interact. energy: -0.212 local terms energy: -55.770021 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -5.778 tors. eta vs tors. theta energy: -0.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -320.699582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.699582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.699582 (E_RNA) where: Base-Base interactions energy: -219.804 where: short stacking energy: -98.899 Base-Backbone interact. energy: -0.729 local terms energy: -100.166597 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -30.204 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: 223 Temperature: 0.950000 Total energy: -310.700291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.700291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.700291 (E_RNA) where: Base-Base interactions energy: -213.934 where: short stacking energy: -95.071 Base-Backbone interact. energy: -0.384 local terms energy: -96.382133 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -317.578827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.578827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.578827 (E_RNA) where: Base-Base interactions energy: -217.927 where: short stacking energy: -97.868 Base-Backbone interact. energy: -0.300 local terms energy: -99.351643 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -28.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -281.181904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.181904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.181904 (E_RNA) where: Base-Base interactions energy: -182.503 where: short stacking energy: -84.924 Base-Backbone interact. energy: -0.247 local terms energy: -98.431221 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -26.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -296.765909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.765909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.765909 (E_RNA) where: Base-Base interactions energy: -200.324 where: short stacking energy: -87.881 Base-Backbone interact. energy: -0.086 local terms energy: -96.355642 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -277.516573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.516573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.516573 (E_RNA) where: Base-Base interactions energy: -186.673 where: short stacking energy: -73.349 Base-Backbone interact. energy: -0.652 local terms energy: -90.192068 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -25.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -108.208193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.208193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.208193 (E_RNA) where: Base-Base interactions energy: -46.552 where: short stacking energy: -38.819 Base-Backbone interact. energy: -0.128 local terms energy: -61.528265 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -3.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -154.490235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.490235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.490235 (E_RNA) where: Base-Base interactions energy: -91.873 where: short stacking energy: -45.542 Base-Backbone interact. energy: -0.291 local terms energy: -62.326352 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -3.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -132.463756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.463756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.463756 (E_RNA) where: Base-Base interactions energy: -65.075 where: short stacking energy: -41.698 Base-Backbone interact. energy: -0.602 local terms energy: -66.787582 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -2.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -90.897790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.897790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.897790 (E_RNA) where: Base-Base interactions energy: -35.338 where: short stacking energy: -35.338 Base-Backbone interact. energy: 0.678 local terms energy: -56.238393 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -11.674 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: 2.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -320.612455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.612455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.612455 (E_RNA) where: Base-Base interactions energy: -217.070 where: short stacking energy: -101.647 Base-Backbone interact. energy: -1.142 local terms energy: -102.400106 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -27.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -328.520372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.520372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.520372 (E_RNA) where: Base-Base interactions energy: -220.036 where: short stacking energy: -107.602 Base-Backbone interact. energy: -1.734 local terms energy: -106.750091 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -29.722 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: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -317.250713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.250713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.250713 (E_RNA) where: Base-Base interactions energy: -217.774 where: short stacking energy: -99.471 Base-Backbone interact. energy: -0.697 local terms energy: -98.779705 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -31.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -304.672182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.672182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.672182 (E_RNA) where: Base-Base interactions energy: -205.451 where: short stacking energy: -84.377 Base-Backbone interact. energy: -1.224 local terms energy: -97.997360 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -26.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -304.309382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.309382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.309382 (E_RNA) where: Base-Base interactions energy: -202.101 where: short stacking energy: -91.336 Base-Backbone interact. energy: -0.007 local terms energy: -102.202034 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -15.967 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: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -265.801048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.801048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.801048 (E_RNA) where: Base-Base interactions energy: -184.039 where: short stacking energy: -79.213 Base-Backbone interact. energy: -0.462 local terms energy: -81.300451 where: bonds (distance) C4'-P energy: -10.700 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -23.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -183.663174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.663174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.663174 (E_RNA) where: Base-Base interactions energy: -113.385 where: short stacking energy: -43.915 Base-Backbone interact. energy: -0.313 local terms energy: -69.964831 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -8.772 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: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -109.685582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.685582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.685582 (E_RNA) where: Base-Base interactions energy: -40.268 where: short stacking energy: -31.978 Base-Backbone interact. energy: 0.331 local terms energy: -69.748925 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -1.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -105.396574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.396574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.396574 (E_RNA) where: Base-Base interactions energy: -41.391 where: short stacking energy: -33.420 Base-Backbone interact. energy: -0.204 local terms energy: -63.801148 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -5.561 tors. eta vs tors. theta energy: -4.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -96.976273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.976273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.976273 (E_RNA) where: Base-Base interactions energy: -35.165 where: short stacking energy: -33.741 Base-Backbone interact. energy: -0.128 local terms energy: -61.682485 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -3.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -326.684451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.684451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.684451 (E_RNA) where: Base-Base interactions energy: -219.411 where: short stacking energy: -100.878 Base-Backbone interact. energy: -0.534 local terms energy: -106.739325 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -29.655 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: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -326.938341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.938341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.938341 (E_RNA) where: Base-Base interactions energy: -219.476 where: short stacking energy: -102.581 Base-Backbone interact. energy: -0.959 local terms energy: -106.503119 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -30.817 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: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -313.619928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.619928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.619928 (E_RNA) where: Base-Base interactions energy: -206.517 where: short stacking energy: -89.296 Base-Backbone interact. energy: -0.018 local terms energy: -107.084765 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -13.371 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: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -308.512122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.512122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.512122 (E_RNA) where: Base-Base interactions energy: -216.344 where: short stacking energy: -99.314 Base-Backbone interact. energy: -0.491 local terms energy: -91.676449 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -283.277993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.277993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.277993 (E_RNA) where: Base-Base interactions energy: -189.346 where: short stacking energy: -77.134 Base-Backbone interact. energy: -0.418 local terms energy: -93.513786 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -20.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -216.076776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.076776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.076776 (E_RNA) where: Base-Base interactions energy: -136.419 where: short stacking energy: -55.601 Base-Backbone interact. energy: 0.764 local terms energy: -80.421505 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -15.847 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: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -284.451993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.451993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.451993 (E_RNA) where: Base-Base interactions energy: -184.283 where: short stacking energy: -81.427 Base-Backbone interact. energy: -0.310 local terms energy: -99.859483 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -29.253 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: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -103.588195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.588195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.588195 (E_RNA) where: Base-Base interactions energy: -35.543 where: short stacking energy: -30.704 Base-Backbone interact. energy: -0.372 local terms energy: -67.673613 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -0.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -102.184970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.184970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.184970 (E_RNA) where: Base-Base interactions energy: -39.491 where: short stacking energy: -26.041 Base-Backbone interact. energy: 0.704 local terms energy: -63.398134 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -11.243 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: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -94.277702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.277702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.277702 (E_RNA) where: Base-Base interactions energy: -32.655 where: short stacking energy: -32.655 Base-Backbone interact. energy: 1.516 local terms energy: -63.139204 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -2.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -324.221425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.221425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.221425 (E_RNA) where: Base-Base interactions energy: -218.430 where: short stacking energy: -97.442 Base-Backbone interact. energy: -0.649 local terms energy: -105.142991 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -29.769 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: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -329.002113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.002113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.002113 (E_RNA) where: Base-Base interactions energy: -217.377 where: short stacking energy: -99.330 Base-Backbone interact. energy: -1.107 local terms energy: -110.517900 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -15.470 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: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -317.683840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.683840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.683840 (E_RNA) where: Base-Base interactions energy: -213.049 where: short stacking energy: -101.613 Base-Backbone interact. energy: -0.618 local terms energy: -104.017093 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -12.723 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: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -300.470684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.470684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.470684 (E_RNA) where: Base-Base interactions energy: -204.842 where: short stacking energy: -89.549 Base-Backbone interact. energy: -0.289 local terms energy: -95.339768 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -25.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -287.876020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.876020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.876020 (E_RNA) where: Base-Base interactions energy: -199.267 where: short stacking energy: -90.299 Base-Backbone interact. energy: 1.055 local terms energy: -89.664571 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -218.836091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.836091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.836091 (E_RNA) where: Base-Base interactions energy: -135.860 where: short stacking energy: -65.115 Base-Backbone interact. energy: -0.198 local terms energy: -82.778724 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -15.634 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: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -273.800854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.800854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.800854 (E_RNA) where: Base-Base interactions energy: -192.001 where: short stacking energy: -84.096 Base-Backbone interact. energy: -0.299 local terms energy: -81.500813 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -5.588 tors. eta vs tors. theta energy: -25.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -100.674917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.674917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.674917 (E_RNA) where: Base-Base interactions energy: -44.219 where: short stacking energy: -44.219 Base-Backbone interact. energy: -0.084 local terms energy: -56.371142 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -2.845 tors. eta vs tors. theta energy: -8.044 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: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -114.001586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.001586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.001586 (E_RNA) where: Base-Base interactions energy: -39.852 where: short stacking energy: -37.079 Base-Backbone interact. energy: -1.292 local terms energy: -72.857611 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -5.907 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: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -98.301632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.301632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.301632 (E_RNA) where: Base-Base interactions energy: -28.998 where: short stacking energy: -27.851 Base-Backbone interact. energy: 0.598 local terms energy: -69.901301 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -4.123 tors. eta vs tors. theta energy: -6.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -334.611938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.611938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.611938 (E_RNA) where: Base-Base interactions energy: -231.236 where: short stacking energy: -99.923 Base-Backbone interact. energy: -0.047 local terms energy: -103.329612 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -29.843 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: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -322.662881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.662881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.662881 (E_RNA) where: Base-Base interactions energy: -216.558 where: short stacking energy: -107.249 Base-Backbone interact. energy: -0.593 local terms energy: -105.512778 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -29.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -316.219023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.219023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.219023 (E_RNA) where: Base-Base interactions energy: -208.733 where: short stacking energy: -98.215 Base-Backbone interact. energy: -0.240 local terms energy: -107.245819 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -308.165812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.165812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.165812 (E_RNA) where: Base-Base interactions energy: -208.380 where: short stacking energy: -94.955 Base-Backbone interact. energy: -0.010 local terms energy: -99.775717 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -29.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -276.333922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.333922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.333922 (E_RNA) where: Base-Base interactions energy: -181.774 where: short stacking energy: -68.311 Base-Backbone interact. energy: -1.943 local terms energy: -92.617567 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -22.353 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: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -262.374247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.374247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.374247 (E_RNA) where: Base-Base interactions energy: -170.675 where: short stacking energy: -78.587 Base-Backbone interact. energy: -0.010 local terms energy: -91.689733 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -10.544 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -26.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -223.755179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.755179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.755179 (E_RNA) where: Base-Base interactions energy: -140.784 where: short stacking energy: -68.671 Base-Backbone interact. energy: -0.630 local terms energy: -82.340838 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -16.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -115.853628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.853628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.853628 (E_RNA) where: Base-Base interactions energy: -49.436 where: short stacking energy: -37.529 Base-Backbone interact. energy: -0.489 local terms energy: -65.928696 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -10.379 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -9.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -113.085557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.085557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.085557 (E_RNA) where: Base-Base interactions energy: -45.225 where: short stacking energy: -39.016 Base-Backbone interact. energy: 0.209 local terms energy: -68.069388 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -8.568 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: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -95.233462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.233462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.233462 (E_RNA) where: Base-Base interactions energy: -38.789 where: short stacking energy: -34.542 Base-Backbone interact. energy: -0.125 local terms energy: -56.319292 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -10.091 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -4.024 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: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -324.188392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.188392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.188392 (E_RNA) where: Base-Base interactions energy: -215.690 where: short stacking energy: -99.129 Base-Backbone interact. energy: -0.004 local terms energy: -108.493964 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -27.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -315.570312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.570312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.570312 (E_RNA) where: Base-Base interactions energy: -212.933 where: short stacking energy: -101.687 Base-Backbone interact. energy: -0.651 local terms energy: -101.985875 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -27.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -317.666472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.666472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.666472 (E_RNA) where: Base-Base interactions energy: -221.279 where: short stacking energy: -103.066 Base-Backbone interact. energy: -0.002 local terms energy: -96.384670 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -29.991 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: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -294.678689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.678689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.678689 (E_RNA) where: Base-Base interactions energy: -200.889 where: short stacking energy: -87.409 Base-Backbone interact. energy: -0.142 local terms energy: -93.648075 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -22.479 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: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -301.431580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.431580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.431580 (E_RNA) where: Base-Base interactions energy: -203.224 where: short stacking energy: -85.131 Base-Backbone interact. energy: -0.383 local terms energy: -97.824728 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -22.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -266.415201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.415201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.415201 (E_RNA) where: Base-Base interactions energy: -182.092 where: short stacking energy: -71.354 Base-Backbone interact. energy: -0.205 local terms energy: -84.118135 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -19.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -230.149686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.149686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.149686 (E_RNA) where: Base-Base interactions energy: -153.655 where: short stacking energy: -71.473 Base-Backbone interact. energy: -0.301 local terms energy: -76.193692 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -16.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -100.015197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.015197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.015197 (E_RNA) where: Base-Base interactions energy: -36.796 where: short stacking energy: -33.623 Base-Backbone interact. energy: 0.267 local terms energy: -63.485660 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -9.044 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: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -100.734581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.734581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.734581 (E_RNA) where: Base-Base interactions energy: -37.983 where: short stacking energy: -39.611 Base-Backbone interact. energy: -0.445 local terms energy: -62.306820 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -6.966 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -3.265 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: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -95.011988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.011988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.011988 (E_RNA) where: Base-Base interactions energy: -37.773 where: short stacking energy: -33.288 Base-Backbone interact. energy: -0.824 local terms energy: -56.415660 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: 1.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -329.658781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.658781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.658781 (E_RNA) where: Base-Base interactions energy: -218.205 where: short stacking energy: -96.757 Base-Backbone interact. energy: -0.310 local terms energy: -111.143986 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -15.892 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: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -302.269342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.269342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.269342 (E_RNA) where: Base-Base interactions energy: -206.354 where: short stacking energy: -93.380 Base-Backbone interact. energy: -0.000 local terms energy: -95.914592 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -310.033554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.033554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.033554 (E_RNA) where: Base-Base interactions energy: -215.173 where: short stacking energy: -97.369 Base-Backbone interact. energy: -0.001 local terms energy: -94.859191 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -26.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -293.624158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.624158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.624158 (E_RNA) where: Base-Base interactions energy: -206.609 where: short stacking energy: -82.316 Base-Backbone interact. energy: -0.206 local terms energy: -86.808838 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -287.459529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.459529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.459529 (E_RNA) where: Base-Base interactions energy: -191.373 where: short stacking energy: -88.175 Base-Backbone interact. energy: -0.005 local terms energy: -96.081897 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -29.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -262.114298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.114298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.114298 (E_RNA) where: Base-Base interactions energy: -181.721 where: short stacking energy: -74.646 Base-Backbone interact. energy: 0.673 local terms energy: -81.066862 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -20.707 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: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -225.012636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.012636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.012636 (E_RNA) where: Base-Base interactions energy: -141.117 where: short stacking energy: -70.426 Base-Backbone interact. energy: -0.016 local terms energy: -83.880053 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -5.450 tors. eta vs tors. theta energy: -15.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -111.004749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.004749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.004749 (E_RNA) where: Base-Base interactions energy: -37.359 where: short stacking energy: -36.465 Base-Backbone interact. energy: -0.113 local terms energy: -73.531875 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -6.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -109.347098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.347098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.347098 (E_RNA) where: Base-Base interactions energy: -42.786 where: short stacking energy: -42.786 Base-Backbone interact. energy: 0.092 local terms energy: -66.653597 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -7.760 tors. eta vs tors. theta energy: -12.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -85.773772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.773772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.773772 (E_RNA) where: Base-Base interactions energy: -30.167 where: short stacking energy: -27.785 Base-Backbone interact. energy: -0.177 local terms energy: -55.429481 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -6.879 tors. eta vs tors. theta energy: 1.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -327.503933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.503933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.503933 (E_RNA) where: Base-Base interactions energy: -221.610 where: short stacking energy: -102.817 Base-Backbone interact. energy: -0.774 local terms energy: -105.120108 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -30.837 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: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -317.255765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.255765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.255765 (E_RNA) where: Base-Base interactions energy: -212.195 where: short stacking energy: -96.241 Base-Backbone interact. energy: -1.701 local terms energy: -103.359869 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -28.738 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: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -326.494121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.494121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.494121 (E_RNA) where: Base-Base interactions energy: -223.798 where: short stacking energy: -91.134 Base-Backbone interact. energy: -0.198 local terms energy: -102.498198 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -27.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -289.995395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.995395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.995395 (E_RNA) where: Base-Base interactions energy: -201.257 where: short stacking energy: -89.004 Base-Backbone interact. energy: -0.001 local terms energy: -88.736777 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -25.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -306.160720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.160720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.160720 (E_RNA) where: Base-Base interactions energy: -210.770 where: short stacking energy: -98.953 Base-Backbone interact. energy: -0.317 local terms energy: -95.073069 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -28.741 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: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -247.644671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.644671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.644671 (E_RNA) where: Base-Base interactions energy: -163.535 where: short stacking energy: -71.380 Base-Backbone interact. energy: -0.097 local terms energy: -84.013046 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -17.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -192.946088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.946088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.946088 (E_RNA) where: Base-Base interactions energy: -118.215 where: short stacking energy: -60.557 Base-Backbone interact. energy: -0.649 local terms energy: -74.082216 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -13.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -115.876348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.876348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.876348 (E_RNA) where: Base-Base interactions energy: -40.390 where: short stacking energy: -34.047 Base-Backbone interact. energy: -0.027 local terms energy: -75.459647 where: bonds (distance) C4'-P energy: -10.575 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -11.796 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: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -102.559883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.559883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.559883 (E_RNA) where: Base-Base interactions energy: -42.953 where: short stacking energy: -29.970 Base-Backbone interact. energy: 0.003 local terms energy: -59.609736 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -12.323 flat angles P-C4'-P energy: -8.879 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: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -92.078427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.078427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.078427 (E_RNA) where: Base-Base interactions energy: -29.741 where: short stacking energy: -22.982 Base-Backbone interact. energy: 1.694 local terms energy: -64.031288 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: -5.483 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: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -336.249287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.249287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.249287 (E_RNA) where: Base-Base interactions energy: -222.190 where: short stacking energy: -102.841 Base-Backbone interact. energy: -2.183 local terms energy: -111.875674 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -322.144690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.144690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.144690 (E_RNA) where: Base-Base interactions energy: -217.198 where: short stacking energy: -98.853 Base-Backbone interact. energy: -0.563 local terms energy: -104.384049 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -28.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -318.888226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.888226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.888226 (E_RNA) where: Base-Base interactions energy: -212.349 where: short stacking energy: -104.735 Base-Backbone interact. energy: -0.015 local terms energy: -106.524113 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -28.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -314.154585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.154585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.154585 (E_RNA) where: Base-Base interactions energy: -212.597 where: short stacking energy: -95.787 Base-Backbone interact. energy: -0.293 local terms energy: -101.264097 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -27.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -272.250232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.250232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.250232 (E_RNA) where: Base-Base interactions energy: -179.101 where: short stacking energy: -76.485 Base-Backbone interact. energy: -1.111 local terms energy: -92.038628 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -22.267 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: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -276.125076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.125076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.125076 (E_RNA) where: Base-Base interactions energy: -183.962 where: short stacking energy: -78.637 Base-Backbone interact. energy: -0.063 local terms energy: -92.099217 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -25.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -215.806687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.806687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.806687 (E_RNA) where: Base-Base interactions energy: -125.139 where: short stacking energy: -67.263 Base-Backbone interact. energy: -0.557 local terms energy: -90.110062 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -18.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -117.108593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.108593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.108593 (E_RNA) where: Base-Base interactions energy: -41.724 where: short stacking energy: -41.724 Base-Backbone interact. energy: -0.191 local terms energy: -75.194138 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -7.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -98.611907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.611907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.611907 (E_RNA) where: Base-Base interactions energy: -28.805 where: short stacking energy: -28.805 Base-Backbone interact. energy: -0.160 local terms energy: -69.646356 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -2.008 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: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -95.104907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.104907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.104907 (E_RNA) where: Base-Base interactions energy: -34.450 where: short stacking energy: -25.296 Base-Backbone interact. energy: -0.322 local terms energy: -60.332659 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -13.055 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -4.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -325.249262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.249262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.249262 (E_RNA) where: Base-Base interactions energy: -218.230 where: short stacking energy: -95.220 Base-Backbone interact. energy: -1.182 local terms energy: -105.837914 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -29.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -310.636758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.636758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.636758 (E_RNA) where: Base-Base interactions energy: -212.199 where: short stacking energy: -98.840 Base-Backbone interact. energy: -0.504 local terms energy: -97.933561 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -316.957298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.957298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.957298 (E_RNA) where: Base-Base interactions energy: -212.290 where: short stacking energy: -100.198 Base-Backbone interact. energy: -0.002 local terms energy: -104.665208 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -28.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -311.843436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.843436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.843436 (E_RNA) where: Base-Base interactions energy: -208.213 where: short stacking energy: -95.085 Base-Backbone interact. energy: -1.141 local terms energy: -102.489856 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -275.760159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.760159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.760159 (E_RNA) where: Base-Base interactions energy: -183.189 where: short stacking energy: -78.991 Base-Backbone interact. energy: -0.169 local terms energy: -92.402600 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -24.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -263.848727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.848727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.848727 (E_RNA) where: Base-Base interactions energy: -175.217 where: short stacking energy: -80.292 Base-Backbone interact. energy: -0.079 local terms energy: -88.551887 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -25.509 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: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -241.900551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.900551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.900551 (E_RNA) where: Base-Base interactions energy: -149.180 where: short stacking energy: -64.499 Base-Backbone interact. energy: -0.635 local terms energy: -92.085557 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -18.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -128.119604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.119604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.119604 (E_RNA) where: Base-Base interactions energy: -58.784 where: short stacking energy: -44.931 Base-Backbone interact. energy: -0.313 local terms energy: -69.023458 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -11.472 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -6.406 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: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -110.102339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.102339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.102339 (E_RNA) where: Base-Base interactions energy: -42.561 where: short stacking energy: -31.613 Base-Backbone interact. energy: -0.154 local terms energy: -67.387963 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -11.764 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: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -98.646219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.646219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.646219 (E_RNA) where: Base-Base interactions energy: -40.909 where: short stacking energy: -37.579 Base-Backbone interact. energy: -0.393 local terms energy: -57.344953 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -8.284 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -0.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -329.246670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.246670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.246670 (E_RNA) where: Base-Base interactions energy: -226.394 where: short stacking energy: -106.123 Base-Backbone interact. energy: -0.351 local terms energy: -102.501605 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -29.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -310.227568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.227568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.227568 (E_RNA) where: Base-Base interactions energy: -204.494 where: short stacking energy: -94.677 Base-Backbone interact. energy: -0.035 local terms energy: -105.699050 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -27.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -314.571180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.571180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.571180 (E_RNA) where: Base-Base interactions energy: -210.916 where: short stacking energy: -93.505 Base-Backbone interact. energy: -0.487 local terms energy: -103.167691 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -30.888 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: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -311.278242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.278242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.278242 (E_RNA) where: Base-Base interactions energy: -203.071 where: short stacking energy: -94.693 Base-Backbone interact. energy: -0.591 local terms energy: -107.616235 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -26.655 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: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -274.372466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.372466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.372466 (E_RNA) where: Base-Base interactions energy: -189.283 where: short stacking energy: -77.680 Base-Backbone interact. energy: -1.079 local terms energy: -84.011223 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -22.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -286.278451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.278451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.278451 (E_RNA) where: Base-Base interactions energy: -190.578 where: short stacking energy: -76.468 Base-Backbone interact. energy: -1.334 local terms energy: -94.366380 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -231.936999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.936999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.936999 (E_RNA) where: Base-Base interactions energy: -144.670 where: short stacking energy: -57.945 Base-Backbone interact. energy: -0.400 local terms energy: -86.866810 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -15.241 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: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -113.372088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.372088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.372088 (E_RNA) where: Base-Base interactions energy: -63.529 where: short stacking energy: -28.891 Base-Backbone interact. energy: -0.357 local terms energy: -49.485727 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -12.070 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: 3.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -108.335703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.335703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.335703 (E_RNA) where: Base-Base interactions energy: -50.897 where: short stacking energy: -38.598 Base-Backbone interact. energy: -0.394 local terms energy: -57.044677 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -8.288 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: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -99.039278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.039278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.039278 (E_RNA) where: Base-Base interactions energy: -34.725 where: short stacking energy: -34.235 Base-Backbone interact. energy: -0.473 local terms energy: -63.840880 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -6.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -322.888164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.888164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.888164 (E_RNA) where: Base-Base interactions energy: -218.003 where: short stacking energy: -99.515 Base-Backbone interact. energy: -0.017 local terms energy: -104.868319 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -29.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -319.651373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.651373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.651373 (E_RNA) where: Base-Base interactions energy: -215.096 where: short stacking energy: -98.515 Base-Backbone interact. energy: -0.064 local terms energy: -104.491245 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -29.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -317.936056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.936056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.936056 (E_RNA) where: Base-Base interactions energy: -221.509 where: short stacking energy: -93.975 Base-Backbone interact. energy: -0.473 local terms energy: -95.953716 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -28.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -308.498114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.498114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.498114 (E_RNA) where: Base-Base interactions energy: -213.772 where: short stacking energy: -95.724 Base-Backbone interact. energy: -0.740 local terms energy: -93.986161 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -28.226 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: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -272.288572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.288572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.288572 (E_RNA) where: Base-Base interactions energy: -187.153 where: short stacking energy: -78.036 Base-Backbone interact. energy: -0.058 local terms energy: -85.077801 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -18.891 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: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -263.869258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.869258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.869258 (E_RNA) where: Base-Base interactions energy: -173.789 where: short stacking energy: -80.457 Base-Backbone interact. energy: -0.317 local terms energy: -89.763207 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -24.476 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: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -224.402258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.402258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.402258 (E_RNA) where: Base-Base interactions energy: -147.562 where: short stacking energy: -67.695 Base-Backbone interact. energy: -0.196 local terms energy: -76.644245 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -14.323 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: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -138.293974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.293974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.293974 (E_RNA) where: Base-Base interactions energy: -74.892 where: short stacking energy: -57.274 Base-Backbone interact. energy: -0.137 local terms energy: -63.264824 where: bonds (distance) C4'-P energy: -9.874 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -0.343 tors. eta vs tors. theta energy: -13.501 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: 234 Temperature: 1.300000 Total energy: -125.092289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.092289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.092289 (E_RNA) where: Base-Base interactions energy: -54.223 where: short stacking energy: -40.384 Base-Backbone interact. energy: 0.523 local terms energy: -71.391680 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -9.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -99.656025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.656025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.656025 (E_RNA) where: Base-Base interactions energy: -38.249 where: short stacking energy: -35.791 Base-Backbone interact. energy: 3.348 local terms energy: -64.755406 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -1.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -334.512951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.512951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.512951 (E_RNA) where: Base-Base interactions energy: -223.000 where: short stacking energy: -104.977 Base-Backbone interact. energy: -1.061 local terms energy: -110.452150 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -30.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -318.859566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.859566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.859566 (E_RNA) where: Base-Base interactions energy: -217.763 where: short stacking energy: -105.397 Base-Backbone interact. energy: -0.013 local terms energy: -101.082996 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -29.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -315.589358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.589358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.589358 (E_RNA) where: Base-Base interactions energy: -204.257 where: short stacking energy: -95.378 Base-Backbone interact. energy: -0.614 local terms energy: -110.717672 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -17.260 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: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -311.058252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.058252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.058252 (E_RNA) where: Base-Base interactions energy: -210.355 where: short stacking energy: -98.937 Base-Backbone interact. energy: -0.028 local terms energy: -100.675642 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -29.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -266.282171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.282171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.282171 (E_RNA) where: Base-Base interactions energy: -177.186 where: short stacking energy: -65.199 Base-Backbone interact. energy: 1.519 local terms energy: -90.615271 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -19.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -249.411157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.411157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.411157 (E_RNA) where: Base-Base interactions energy: -166.272 where: short stacking energy: -77.344 Base-Backbone interact. energy: -0.509 local terms energy: -82.630501 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -16.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -234.309708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.309708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.309708 (E_RNA) where: Base-Base interactions energy: -164.965 where: short stacking energy: -65.748 Base-Backbone interact. energy: -0.402 local terms energy: -68.942716 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -6.181 tors. eta vs tors. theta energy: -16.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -113.725620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.725620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.725620 (E_RNA) where: Base-Base interactions energy: -60.592 where: short stacking energy: -38.548 Base-Backbone interact. energy: -0.360 local terms energy: -52.774064 where: bonds (distance) C4'-P energy: -9.799 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -6.008 tors. eta vs tors. theta energy: 0.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -106.086482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.086482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.086482 (E_RNA) where: Base-Base interactions energy: -45.612 where: short stacking energy: -31.598 Base-Backbone interact. energy: -0.171 local terms energy: -60.303627 where: bonds (distance) C4'-P energy: -10.829 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -13.148 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: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -95.050171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.050171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.050171 (E_RNA) where: Base-Base interactions energy: -29.248 where: short stacking energy: -29.248 Base-Backbone interact. energy: -0.134 local terms energy: -65.668092 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -1.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -328.119249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.119249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.119249 (E_RNA) where: Base-Base interactions energy: -221.969 where: short stacking energy: -102.629 Base-Backbone interact. energy: -0.065 local terms energy: -106.085149 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -27.705 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: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -325.942592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.942592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.942592 (E_RNA) where: Base-Base interactions energy: -213.005 where: short stacking energy: -96.566 Base-Backbone interact. energy: -0.486 local terms energy: -112.451904 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -31.463 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: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -311.026068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.026068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.026068 (E_RNA) where: Base-Base interactions energy: -205.957 where: short stacking energy: -94.003 Base-Backbone interact. energy: -1.401 local terms energy: -103.668981 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -28.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -302.525410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.525410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.525410 (E_RNA) where: Base-Base interactions energy: -208.228 where: short stacking energy: -100.657 Base-Backbone interact. energy: -0.239 local terms energy: -94.057431 where: bonds (distance) C4'-P energy: -9.243 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -277.223908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.223908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.223908 (E_RNA) where: Base-Base interactions energy: -180.044 where: short stacking energy: -82.881 Base-Backbone interact. energy: -0.054 local terms energy: -97.125640 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -24.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -239.608770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.608770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.608770 (E_RNA) where: Base-Base interactions energy: -147.644 where: short stacking energy: -67.632 Base-Backbone interact. energy: -0.663 local terms energy: -91.301791 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -17.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -223.260616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.260616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.260616 (E_RNA) where: Base-Base interactions energy: -134.224 where: short stacking energy: -57.039 Base-Backbone interact. energy: -0.709 local terms energy: -88.328064 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -11.068 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: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -109.259104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.259104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.259104 (E_RNA) where: Base-Base interactions energy: -42.081 where: short stacking energy: -39.025 Base-Backbone interact. energy: 0.206 local terms energy: -67.383731 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -12.864 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -10.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -111.328246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.328246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.328246 (E_RNA) where: Base-Base interactions energy: -52.431 where: short stacking energy: -25.766 Base-Backbone interact. energy: -0.285 local terms energy: -58.612507 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -9.484 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -4.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -96.410176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.410176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.410176 (E_RNA) where: Base-Base interactions energy: -29.364 where: short stacking energy: -29.364 Base-Backbone interact. energy: 2.339 local terms energy: -69.385291 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -13.292 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: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -325.265156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.265156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.265156 (E_RNA) where: Base-Base interactions energy: -219.910 where: short stacking energy: -96.560 Base-Backbone interact. energy: -0.003 local terms energy: -105.351876 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -26.287 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: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -333.227307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.227307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.227307 (E_RNA) where: Base-Base interactions energy: -224.565 where: short stacking energy: -104.339 Base-Backbone interact. energy: -0.372 local terms energy: -108.290188 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -31.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -310.578270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.578270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.578270 (E_RNA) where: Base-Base interactions energy: -209.476 where: short stacking energy: -99.061 Base-Backbone interact. energy: -0.667 local terms energy: -100.435271 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -27.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -292.976769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.976769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.976769 (E_RNA) where: Base-Base interactions energy: -189.501 where: short stacking energy: -80.416 Base-Backbone interact. energy: -0.005 local terms energy: -103.470559 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -28.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -291.491209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.491209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.491209 (E_RNA) where: Base-Base interactions energy: -199.779 where: short stacking energy: -87.106 Base-Backbone interact. energy: -0.646 local terms energy: -91.066411 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -24.816 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: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -243.953965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.953965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.953965 (E_RNA) where: Base-Base interactions energy: -159.399 where: short stacking energy: -55.016 Base-Backbone interact. energy: -0.819 local terms energy: -83.735470 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -11.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -221.383503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.383503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.383503 (E_RNA) where: Base-Base interactions energy: -137.203 where: short stacking energy: -69.547 Base-Backbone interact. energy: -0.737 local terms energy: -83.443643 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -16.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -107.513430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.513430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.513430 (E_RNA) where: Base-Base interactions energy: -40.919 where: short stacking energy: -34.270 Base-Backbone interact. energy: 0.431 local terms energy: -67.026113 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -1.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -111.828139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.828139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.828139 (E_RNA) where: Base-Base interactions energy: -33.001 where: short stacking energy: -33.001 Base-Backbone interact. energy: -0.136 local terms energy: -78.690706 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -10.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -105.133334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.133334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.133334 (E_RNA) where: Base-Base interactions energy: -50.673 where: short stacking energy: -27.210 Base-Backbone interact. energy: -0.375 local terms energy: -54.084453 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -5.502 tors. eta vs tors. theta energy: -3.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -321.007555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.007555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.007555 (E_RNA) where: Base-Base interactions energy: -216.099 where: short stacking energy: -96.894 Base-Backbone interact. energy: -0.624 local terms energy: -104.284139 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -26.236 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: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -324.074680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.074680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.074680 (E_RNA) where: Base-Base interactions energy: -213.457 where: short stacking energy: -95.060 Base-Backbone interact. energy: -1.231 local terms energy: -109.387120 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -17.172 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: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -306.587992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.587992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.587992 (E_RNA) where: Base-Base interactions energy: -208.233 where: short stacking energy: -86.825 Base-Backbone interact. energy: -0.147 local terms energy: -98.208498 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -289.137751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.137751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.137751 (E_RNA) where: Base-Base interactions energy: -202.635 where: short stacking energy: -83.018 Base-Backbone interact. energy: -1.284 local terms energy: -85.217829 where: bonds (distance) C4'-P energy: -8.088 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -27.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -296.006816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.006816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.006816 (E_RNA) where: Base-Base interactions energy: -200.146 where: short stacking energy: -94.988 Base-Backbone interact. energy: -0.029 local terms energy: -95.832130 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -27.864 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: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -242.746856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.746856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.746856 (E_RNA) where: Base-Base interactions energy: -155.411 where: short stacking energy: -61.627 Base-Backbone interact. energy: -1.124 local terms energy: -86.211838 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -12.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -206.864530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.864530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.864530 (E_RNA) where: Base-Base interactions energy: -120.198 where: short stacking energy: -62.134 Base-Backbone interact. energy: -1.993 local terms energy: -84.673131 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -15.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -106.608401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.608401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.608401 (E_RNA) where: Base-Base interactions energy: -45.183 where: short stacking energy: -39.447 Base-Backbone interact. energy: -1.046 local terms energy: -60.379421 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -10.758 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -3.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -108.419551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.419551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.419551 (E_RNA) where: Base-Base interactions energy: -38.728 where: short stacking energy: -33.221 Base-Backbone interact. energy: -0.092 local terms energy: -69.599244 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -12.904 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -4.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -102.515562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.515562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.515562 (E_RNA) where: Base-Base interactions energy: -34.659 where: short stacking energy: -34.655 Base-Backbone interact. energy: -1.354 local terms energy: -66.502700 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -15.819 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: 239 Temperature: 0.900000 Total energy: -322.878968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.878968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.878968 (E_RNA) where: Base-Base interactions energy: -230.839 where: short stacking energy: -100.873 Base-Backbone interact. energy: -0.582 local terms energy: -91.458716 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -29.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -317.374009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.374009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.374009 (E_RNA) where: Base-Base interactions energy: -206.761 where: short stacking energy: -96.490 Base-Backbone interact. energy: -0.890 local terms energy: -109.722861 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -29.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -298.445390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.445390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.445390 (E_RNA) where: Base-Base interactions energy: -198.549 where: short stacking energy: -93.195 Base-Backbone interact. energy: -0.004 local terms energy: -99.892335 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -29.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -308.264787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.264787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.264787 (E_RNA) where: Base-Base interactions energy: -208.313 where: short stacking energy: -94.492 Base-Backbone interact. energy: -0.526 local terms energy: -99.425836 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -272.728674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.728674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.728674 (E_RNA) where: Base-Base interactions energy: -182.413 where: short stacking energy: -70.950 Base-Backbone interact. energy: -0.455 local terms energy: -89.860193 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -23.944 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: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -194.353585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.353585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.353585 (E_RNA) where: Base-Base interactions energy: -110.274 where: short stacking energy: -67.573 Base-Backbone interact. energy: -0.614 local terms energy: -83.465516 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -15.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -230.616007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.616007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.616007 (E_RNA) where: Base-Base interactions energy: -159.023 where: short stacking energy: -55.702 Base-Backbone interact. energy: -1.034 local terms energy: -70.559520 where: bonds (distance) C4'-P energy: -10.787 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -7.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -106.683907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.683907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.683907 (E_RNA) where: Base-Base interactions energy: -37.772 where: short stacking energy: -36.918 Base-Backbone interact. energy: -0.243 local terms energy: -68.668961 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -2.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -102.723880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.723880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.723880 (E_RNA) where: Base-Base interactions energy: -36.516 where: short stacking energy: -19.505 Base-Backbone interact. energy: -0.337 local terms energy: -65.871057 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -11.678 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -1.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -93.487199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.487199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.487199 (E_RNA) where: Base-Base interactions energy: -28.897 where: short stacking energy: -28.897 Base-Backbone interact. energy: -0.442 local terms energy: -64.148392 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -12.641 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -4.134 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: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -333.697581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.697581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.697581 (E_RNA) where: Base-Base interactions energy: -224.035 where: short stacking energy: -101.974 Base-Backbone interact. energy: -2.069 local terms energy: -107.593767 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -15.296 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: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -320.764526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.764526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.764526 (E_RNA) where: Base-Base interactions energy: -208.034 where: short stacking energy: -93.576 Base-Backbone interact. energy: -0.024 local terms energy: -112.705728 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -30.180 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: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -311.919678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.919678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.919678 (E_RNA) where: Base-Base interactions energy: -204.610 where: short stacking energy: -87.007 Base-Backbone interact. energy: -0.157 local terms energy: -107.152015 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -15.580 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: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -286.938641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.938641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.938641 (E_RNA) where: Base-Base interactions energy: -186.891 where: short stacking energy: -89.720 Base-Backbone interact. energy: -0.761 local terms energy: -99.287203 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -297.739765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.739765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.739765 (E_RNA) where: Base-Base interactions energy: -197.000 where: short stacking energy: -86.011 Base-Backbone interact. energy: -0.124 local terms energy: -100.615925 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -12.809 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: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -245.542417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.542417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.542417 (E_RNA) where: Base-Base interactions energy: -159.042 where: short stacking energy: -72.291 Base-Backbone interact. energy: -0.459 local terms energy: -86.041466 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -14.876 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -24.031 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: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -219.276111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.276111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.276111 (E_RNA) where: Base-Base interactions energy: -139.888 where: short stacking energy: -52.512 Base-Backbone interact. energy: -1.011 local terms energy: -78.376686 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -15.177 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: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -141.992847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.992847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.992847 (E_RNA) where: Base-Base interactions energy: -71.496 where: short stacking energy: -45.481 Base-Backbone interact. energy: -0.143 local terms energy: -70.353916 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -7.720 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: 240 Temperature: 1.300000 Total energy: -100.950445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.950445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.950445 (E_RNA) where: Base-Base interactions energy: -31.253 where: short stacking energy: -25.606 Base-Backbone interact. energy: -0.424 local terms energy: -69.273821 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -2.202 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: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -97.856720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.856720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.856720 (E_RNA) where: Base-Base interactions energy: -33.795 where: short stacking energy: -32.667 Base-Backbone interact. energy: -0.291 local terms energy: -63.771112 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -1.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -328.673727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.673727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.673727 (E_RNA) where: Base-Base interactions energy: -219.318 where: short stacking energy: -100.270 Base-Backbone interact. energy: -0.488 local terms energy: -108.867515 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -31.849 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: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -308.255133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.255133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.255133 (E_RNA) where: Base-Base interactions energy: -208.024 where: short stacking energy: -95.522 Base-Backbone interact. energy: 0.054 local terms energy: -100.285029 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -28.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -316.923912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.923912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.923912 (E_RNA) where: Base-Base interactions energy: -219.598 where: short stacking energy: -100.730 Base-Backbone interact. energy: -0.303 local terms energy: -97.023431 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -13.394 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: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -317.773924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.773924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.773924 (E_RNA) where: Base-Base interactions energy: -217.067 where: short stacking energy: -96.459 Base-Backbone interact. energy: -0.607 local terms energy: -100.100344 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -28.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -283.421392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.421392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.421392 (E_RNA) where: Base-Base interactions energy: -194.769 where: short stacking energy: -86.445 Base-Backbone interact. energy: -0.098 local terms energy: -88.554522 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -21.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -247.408657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.408657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.408657 (E_RNA) where: Base-Base interactions energy: -165.005 where: short stacking energy: -73.528 Base-Backbone interact. energy: -0.103 local terms energy: -82.300988 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -16.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -205.646100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.646100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.646100 (E_RNA) where: Base-Base interactions energy: -118.948 where: short stacking energy: -46.793 Base-Backbone interact. energy: -0.101 local terms energy: -86.597267 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -11.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -106.765606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.765606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.765606 (E_RNA) where: Base-Base interactions energy: -42.316 where: short stacking energy: -41.298 Base-Backbone interact. energy: -0.079 local terms energy: -64.369660 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: -2.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -103.252516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.252516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.252516 (E_RNA) where: Base-Base interactions energy: -43.388 where: short stacking energy: -42.357 Base-Backbone interact. energy: -0.531 local terms energy: -59.333151 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -4.440 tors. eta vs tors. theta energy: -5.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -91.485908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.485908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.485908 (E_RNA) where: Base-Base interactions energy: -35.752 where: short stacking energy: -35.852 Base-Backbone interact. energy: -0.225 local terms energy: -55.508245 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -10.489 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -2.551 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: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -327.889753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.889753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.889753 (E_RNA) where: Base-Base interactions energy: -218.802 where: short stacking energy: -103.548 Base-Backbone interact. energy: -0.607 local terms energy: -108.480588 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -32.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -321.415999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.415999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.415999 (E_RNA) where: Base-Base interactions energy: -210.312 where: short stacking energy: -94.814 Base-Backbone interact. energy: -0.911 local terms energy: -110.192916 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -307.297304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.297304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.297304 (E_RNA) where: Base-Base interactions energy: -213.918 where: short stacking energy: -92.546 Base-Backbone interact. energy: -0.010 local terms energy: -93.369079 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -26.488 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: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -312.115648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.115648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.115648 (E_RNA) where: Base-Base interactions energy: -210.074 where: short stacking energy: -93.175 Base-Backbone interact. energy: -0.056 local terms energy: -101.985651 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -28.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -275.816105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.816105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.816105 (E_RNA) where: Base-Base interactions energy: -181.864 where: short stacking energy: -75.161 Base-Backbone interact. energy: -0.015 local terms energy: -93.937083 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -24.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -233.378549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.378549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.378549 (E_RNA) where: Base-Base interactions energy: -151.623 where: short stacking energy: -64.579 Base-Backbone interact. energy: -0.129 local terms energy: -81.626558 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -17.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -225.252349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.252349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.252349 (E_RNA) where: Base-Base interactions energy: -149.429 where: short stacking energy: -70.751 Base-Backbone interact. energy: 0.314 local terms energy: -76.137523 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -15.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -103.486482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.486482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.486482 (E_RNA) where: Base-Base interactions energy: -39.953 where: short stacking energy: -39.953 Base-Backbone interact. energy: 1.791 local terms energy: -65.324317 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -12.087 flat angles P-C4'-P energy: -11.674 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: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -106.478477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.478477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.478477 (E_RNA) where: Base-Base interactions energy: -36.310 where: short stacking energy: -33.067 Base-Backbone interact. energy: -0.172 local terms energy: -69.996831 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -1.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -103.870277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.870277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.870277 (E_RNA) where: Base-Base interactions energy: -41.530 where: short stacking energy: -27.315 Base-Backbone interact. energy: -0.083 local terms energy: -62.257131 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -9.955 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: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -327.850345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.850345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.850345 (E_RNA) where: Base-Base interactions energy: -228.130 where: short stacking energy: -97.134 Base-Backbone interact. energy: -0.002 local terms energy: -99.718307 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -25.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -315.643497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.643497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.643497 (E_RNA) where: Base-Base interactions energy: -217.770 where: short stacking energy: -96.633 Base-Backbone interact. energy: -0.016 local terms energy: -97.857091 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -27.576 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: 243 Temperature: 1.000000 Total energy: -319.511452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.511452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.511452 (E_RNA) where: Base-Base interactions energy: -220.559 where: short stacking energy: -100.957 Base-Backbone interact. energy: -0.542 local terms energy: -98.409830 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -28.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -287.922263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.922263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.922263 (E_RNA) where: Base-Base interactions energy: -205.205 where: short stacking energy: -85.485 Base-Backbone interact. energy: -0.020 local terms energy: -82.697342 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: -25.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -293.422332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.422332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.422332 (E_RNA) where: Base-Base interactions energy: -198.140 where: short stacking energy: -89.795 Base-Backbone interact. energy: -0.295 local terms energy: -94.987227 where: bonds (distance) C4'-P energy: -7.506 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -30.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -235.925971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.925971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.925971 (E_RNA) where: Base-Base interactions energy: -148.471 where: short stacking energy: -65.580 Base-Backbone interact. energy: -0.010 local terms energy: -87.445146 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -18.061 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: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -225.296733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.296733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.296733 (E_RNA) where: Base-Base interactions energy: -141.296 where: short stacking energy: -60.425 Base-Backbone interact. energy: -0.806 local terms energy: -83.194281 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -18.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -104.070009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.070009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.070009 (E_RNA) where: Base-Base interactions energy: -33.048 where: short stacking energy: -31.270 Base-Backbone interact. energy: 0.046 local terms energy: -71.067921 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -1.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -106.699693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.699693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.699693 (E_RNA) where: Base-Base interactions energy: -54.071 where: short stacking energy: -37.847 Base-Backbone interact. energy: -0.715 local terms energy: -51.914337 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -4.732 tors. eta vs tors. theta energy: -2.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -103.009525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.009525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.009525 (E_RNA) where: Base-Base interactions energy: -40.033 where: short stacking energy: -35.355 Base-Backbone interact. energy: -0.155 local terms energy: -62.821528 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -7.446 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -0.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -324.455369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.455369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.455369 (E_RNA) where: Base-Base interactions energy: -227.602 where: short stacking energy: -93.826 Base-Backbone interact. energy: -0.152 local terms energy: -96.701788 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -27.996 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: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -312.889002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.889002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.889002 (E_RNA) where: Base-Base interactions energy: -206.102 where: short stacking energy: -86.084 Base-Backbone interact. energy: -0.326 local terms energy: -106.461551 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -29.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -304.077352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.077352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.077352 (E_RNA) where: Base-Base interactions energy: -208.115 where: short stacking energy: -89.433 Base-Backbone interact. energy: -0.250 local terms energy: -95.711943 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -26.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -289.574685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.574685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.574685 (E_RNA) where: Base-Base interactions energy: -204.589 where: short stacking energy: -80.972 Base-Backbone interact. energy: -1.293 local terms energy: -83.692996 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -6.288 tors. eta vs tors. theta energy: -24.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -303.653542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.653542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.653542 (E_RNA) where: Base-Base interactions energy: -203.842 where: short stacking energy: -92.844 Base-Backbone interact. energy: -0.330 local terms energy: -99.482119 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -30.376 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: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -231.259899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.259899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.259899 (E_RNA) where: Base-Base interactions energy: -140.463 where: short stacking energy: -74.936 Base-Backbone interact. energy: -0.325 local terms energy: -90.472637 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -23.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -238.894825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.894825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.894825 (E_RNA) where: Base-Base interactions energy: -161.483 where: short stacking energy: -73.799 Base-Backbone interact. energy: -0.111 local terms energy: -77.301143 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -19.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -99.344230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.344230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.344230 (E_RNA) where: Base-Base interactions energy: -30.917 where: short stacking energy: -27.881 Base-Backbone interact. energy: -0.309 local terms energy: -68.117422 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -6.830 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: 244 Temperature: 1.300000 Total energy: -89.346679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.346679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.346679 (E_RNA) where: Base-Base interactions energy: -38.475 where: short stacking energy: -33.906 Base-Backbone interact. energy: -0.184 local terms energy: -50.687996 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -2.700 tors. eta vs tors. theta energy: -2.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -111.752850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.752850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.752850 (E_RNA) where: Base-Base interactions energy: -40.817 where: short stacking energy: -40.817 Base-Backbone interact. energy: -0.658 local terms energy: -70.278182 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -7.331 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: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -321.591240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.591240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.591240 (E_RNA) where: Base-Base interactions energy: -228.189 where: short stacking energy: -97.487 Base-Backbone interact. energy: -0.520 local terms energy: -92.882902 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -27.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -310.308315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.308315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.308315 (E_RNA) where: Base-Base interactions energy: -210.049 where: short stacking energy: -93.935 Base-Backbone interact. energy: -0.913 local terms energy: -99.345813 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -30.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -306.725700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.725700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.725700 (E_RNA) where: Base-Base interactions energy: -205.062 where: short stacking energy: -97.648 Base-Backbone interact. energy: -0.009 local terms energy: -101.655241 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -30.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -303.914888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.914888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.914888 (E_RNA) where: Base-Base interactions energy: -201.038 where: short stacking energy: -88.173 Base-Backbone interact. energy: -0.826 local terms energy: -102.049944 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -15.828 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: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -273.120643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.120643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.120643 (E_RNA) where: Base-Base interactions energy: -180.654 where: short stacking energy: -78.632 Base-Backbone interact. energy: -0.679 local terms energy: -91.787232 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -27.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -255.067546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.067546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.067546 (E_RNA) where: Base-Base interactions energy: -170.194 where: short stacking energy: -72.914 Base-Backbone interact. energy: -0.303 local terms energy: -84.570788 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -237.212232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.212232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.212232 (E_RNA) where: Base-Base interactions energy: -149.379 where: short stacking energy: -67.295 Base-Backbone interact. energy: -0.581 local terms energy: -87.251881 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -18.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -112.946153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.946153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.946153 (E_RNA) where: Base-Base interactions energy: -47.958 where: short stacking energy: -42.870 Base-Backbone interact. energy: -0.123 local terms energy: -64.864797 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -5.841 tors. eta vs tors. theta energy: -4.849 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: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -101.394790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.394790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.394790 (E_RNA) where: Base-Base interactions energy: -32.242 where: short stacking energy: -32.242 Base-Backbone interact. energy: -0.187 local terms energy: -68.966101 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -6.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -113.074723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.074723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.074723 (E_RNA) where: Base-Base interactions energy: -47.692 where: short stacking energy: -35.829 Base-Backbone interact. energy: -0.460 local terms energy: -64.922778 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -12.432 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: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -329.882942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.882942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.882942 (E_RNA) where: Base-Base interactions energy: -222.698 where: short stacking energy: -103.466 Base-Backbone interact. energy: -0.072 local terms energy: -107.113258 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -29.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -317.572189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.572189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.572189 (E_RNA) where: Base-Base interactions energy: -220.585 where: short stacking energy: -93.161 Base-Backbone interact. energy: -0.119 local terms energy: -96.868258 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -28.443 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: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -320.883887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.883887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.883887 (E_RNA) where: Base-Base interactions energy: -217.822 where: short stacking energy: -101.843 Base-Backbone interact. energy: -0.059 local terms energy: -103.002807 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -29.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -300.661026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.661026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.661026 (E_RNA) where: Base-Base interactions energy: -209.193 where: short stacking energy: -84.491 Base-Backbone interact. energy: -0.059 local terms energy: -91.408880 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -12.985 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -25.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -274.234294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.234294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.234294 (E_RNA) where: Base-Base interactions energy: -185.732 where: short stacking energy: -81.893 Base-Backbone interact. energy: -0.748 local terms energy: -87.753711 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -23.964 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: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -266.300551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.300551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.300551 (E_RNA) where: Base-Base interactions energy: -181.086 where: short stacking energy: -69.586 Base-Backbone interact. energy: -0.744 local terms energy: -84.471012 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -16.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -236.157705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.157705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.157705 (E_RNA) where: Base-Base interactions energy: -148.854 where: short stacking energy: -57.679 Base-Backbone interact. energy: -0.237 local terms energy: -87.067186 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -11.117 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -18.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -115.051092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.051092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.051092 (E_RNA) where: Base-Base interactions energy: -56.008 where: short stacking energy: -48.712 Base-Backbone interact. energy: -0.051 local terms energy: -58.992132 where: bonds (distance) C4'-P energy: -10.538 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -7.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -97.512646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.512646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.512646 (E_RNA) where: Base-Base interactions energy: -33.020 where: short stacking energy: -32.818 Base-Backbone interact. energy: -0.095 local terms energy: -64.398145 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: 1.108 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: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -134.041310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.041310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.041310 (E_RNA) where: Base-Base interactions energy: -80.069 where: short stacking energy: -36.666 Base-Backbone interact. energy: -0.488 local terms energy: -53.483546 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -13.280 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -5.535 tors. eta vs tors. theta energy: -1.315 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: 247 Temperature: 0.900000 Total energy: -322.128983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.128983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.128983 (E_RNA) where: Base-Base interactions energy: -218.427 where: short stacking energy: -101.471 Base-Backbone interact. energy: -0.498 local terms energy: -103.203284 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -29.700 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: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -319.806933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.806933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.806933 (E_RNA) where: Base-Base interactions energy: -223.388 where: short stacking energy: -96.489 Base-Backbone interact. energy: -0.283 local terms energy: -96.135859 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -26.530 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: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -317.842011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.842011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.842011 (E_RNA) where: Base-Base interactions energy: -216.215 where: short stacking energy: -101.015 Base-Backbone interact. energy: -0.881 local terms energy: -100.746073 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -31.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -296.603185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.603185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.603185 (E_RNA) where: Base-Base interactions energy: -195.723 where: short stacking energy: -84.292 Base-Backbone interact. energy: -0.193 local terms energy: -100.687498 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -25.531 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: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -276.403818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.403818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.403818 (E_RNA) where: Base-Base interactions energy: -175.103 where: short stacking energy: -75.437 Base-Backbone interact. energy: -0.228 local terms energy: -101.072201 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -239.414973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.414973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.414973 (E_RNA) where: Base-Base interactions energy: -159.371 where: short stacking energy: -68.008 Base-Backbone interact. energy: -0.708 local terms energy: -79.336056 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -18.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -269.347500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.347500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.347500 (E_RNA) where: Base-Base interactions energy: -182.666 where: short stacking energy: -82.423 Base-Backbone interact. energy: 2.245 local terms energy: -88.926289 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -26.469 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: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -112.293443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.293443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.293443 (E_RNA) where: Base-Base interactions energy: -41.849 where: short stacking energy: -28.919 Base-Backbone interact. energy: -0.104 local terms energy: -70.340113 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -7.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -100.230643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.230643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.230643 (E_RNA) where: Base-Base interactions energy: -45.431 where: short stacking energy: -34.501 Base-Backbone interact. energy: -1.244 local terms energy: -53.555837 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -1.645 tors. eta vs tors. theta energy: -0.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -108.361488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.361488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.361488 (E_RNA) where: Base-Base interactions energy: -51.915 where: short stacking energy: -30.125 Base-Backbone interact. energy: -1.090 local terms energy: -55.357185 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: 1.128 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: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -323.818549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.818549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.818549 (E_RNA) where: Base-Base interactions energy: -214.256 where: short stacking energy: -101.413 Base-Backbone interact. energy: -0.028 local terms energy: -109.534162 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -29.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -319.536481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.536481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.536481 (E_RNA) where: Base-Base interactions energy: -215.517 where: short stacking energy: -102.340 Base-Backbone interact. energy: -0.037 local terms energy: -103.982718 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -27.379 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: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -317.375453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.375453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.375453 (E_RNA) where: Base-Base interactions energy: -210.938 where: short stacking energy: -100.227 Base-Backbone interact. energy: -0.172 local terms energy: -106.266054 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -31.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -319.544439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.544439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.544439 (E_RNA) where: Base-Base interactions energy: -210.853 where: short stacking energy: -93.327 Base-Backbone interact. energy: 1.552 local terms energy: -110.243939 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -29.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -265.373274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.373274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.373274 (E_RNA) where: Base-Base interactions energy: -172.626 where: short stacking energy: -75.182 Base-Backbone interact. energy: -0.336 local terms energy: -92.411619 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -22.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -268.390231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.390231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.390231 (E_RNA) where: Base-Base interactions energy: -194.513 where: short stacking energy: -74.380 Base-Backbone interact. energy: 0.150 local terms energy: -74.027098 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -12.025 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -21.983 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: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -236.213533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.213533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.213533 (E_RNA) where: Base-Base interactions energy: -163.459 where: short stacking energy: -63.779 Base-Backbone interact. energy: -0.100 local terms energy: -72.654904 where: bonds (distance) C4'-P energy: -12.312 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -18.206 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: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -110.404930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.404930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.404930 (E_RNA) where: Base-Base interactions energy: -39.431 where: short stacking energy: -34.084 Base-Backbone interact. energy: -0.360 local terms energy: -70.614026 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -0.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -96.593561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.593561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.593561 (E_RNA) where: Base-Base interactions energy: -33.976 where: short stacking energy: -34.276 Base-Backbone interact. energy: -0.047 local terms energy: -62.571347 where: bonds (distance) C4'-P energy: -10.968 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -10.107 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: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -99.879209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.879209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.879209 (E_RNA) where: Base-Base interactions energy: -37.623 where: short stacking energy: -33.223 Base-Backbone interact. energy: -0.446 local terms energy: -61.810636 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -4.505 tors. eta vs tors. theta energy: -6.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -330.161090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.161090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.161090 (E_RNA) where: Base-Base interactions energy: -217.441 where: short stacking energy: -101.804 Base-Backbone interact. energy: -1.761 local terms energy: -110.959636 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -32.476 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: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -323.049609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.049609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.049609 (E_RNA) where: Base-Base interactions energy: -213.206 where: short stacking energy: -101.151 Base-Backbone interact. energy: -0.366 local terms energy: -109.477592 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -17.862 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: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -311.716540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.716540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.716540 (E_RNA) where: Base-Base interactions energy: -207.669 where: short stacking energy: -90.083 Base-Backbone interact. energy: -0.452 local terms energy: -103.595456 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -28.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -307.834160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.834160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.834160 (E_RNA) where: Base-Base interactions energy: -216.405 where: short stacking energy: -97.296 Base-Backbone interact. energy: -0.127 local terms energy: -91.302112 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -28.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -249.689881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.689881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.689881 (E_RNA) where: Base-Base interactions energy: -156.224 where: short stacking energy: -77.317 Base-Backbone interact. energy: -0.223 local terms energy: -93.242568 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -14.991 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: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -232.556883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.556883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.556883 (E_RNA) where: Base-Base interactions energy: -158.473 where: short stacking energy: -57.660 Base-Backbone interact. energy: -0.276 local terms energy: -73.808442 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -10.023 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: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -269.733565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.733565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.733565 (E_RNA) where: Base-Base interactions energy: -183.502 where: short stacking energy: -78.768 Base-Backbone interact. energy: -0.712 local terms energy: -85.518901 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -25.520 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: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -110.407971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.407971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.407971 (E_RNA) where: Base-Base interactions energy: -59.066 where: short stacking energy: -33.805 Base-Backbone interact. energy: -0.778 local terms energy: -50.564262 where: bonds (distance) C4'-P energy: -7.222 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -2.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -96.937607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.937607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.937607 (E_RNA) where: Base-Base interactions energy: -28.393 where: short stacking energy: -28.393 Base-Backbone interact. energy: -0.193 local terms energy: -68.351381 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -8.853 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: 249 Temperature: 1.350000 Total energy: -104.441811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.441811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.441811 (E_RNA) where: Base-Base interactions energy: -44.307 where: short stacking energy: -39.827 Base-Backbone interact. energy: -0.108 local terms energy: -60.026921 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -6.281 tors. eta vs tors. theta energy: -1.701 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: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -333.231027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.231027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.231027 (E_RNA) where: Base-Base interactions energy: -226.177 where: short stacking energy: -101.689 Base-Backbone interact. energy: -0.002 local terms energy: -107.052466 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -15.503 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: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -314.332257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.332257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.332257 (E_RNA) where: Base-Base interactions energy: -216.197 where: short stacking energy: -97.349 Base-Backbone interact. energy: -0.013 local terms energy: -98.121562 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -312.564048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.564048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.564048 (E_RNA) where: Base-Base interactions energy: -207.781 where: short stacking energy: -93.438 Base-Backbone interact. energy: -0.090 local terms energy: -104.692622 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -26.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -304.485345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.485345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.485345 (E_RNA) where: Base-Base interactions energy: -196.861 where: short stacking energy: -91.364 Base-Backbone interact. energy: -0.227 local terms energy: -107.397308 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -30.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -241.339446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.339446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.339446 (E_RNA) where: Base-Base interactions energy: -153.180 where: short stacking energy: -76.358 Base-Backbone interact. energy: -0.667 local terms energy: -87.492867 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -18.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -252.489643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.489643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.489643 (E_RNA) where: Base-Base interactions energy: -163.768 where: short stacking energy: -76.213 Base-Backbone interact. energy: -0.175 local terms energy: -88.547128 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -5.905 tors. eta vs tors. theta energy: -19.792 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: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -272.905230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.905230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.905230 (E_RNA) where: Base-Base interactions energy: -170.017 where: short stacking energy: -77.661 Base-Backbone interact. energy: -1.356 local terms energy: -101.532364 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -24.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -104.730928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.730928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.730928 (E_RNA) where: Base-Base interactions energy: -39.666 where: short stacking energy: -36.078 Base-Backbone interact. energy: -0.157 local terms energy: -64.907633 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -7.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -101.347816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.347816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.347816 (E_RNA) where: Base-Base interactions energy: -44.993 where: short stacking energy: -33.631 Base-Backbone interact. energy: -1.593 local terms energy: -54.762245 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: 0.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -100.270017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.270017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.270017 (E_RNA) where: Base-Base interactions energy: -35.253 where: short stacking energy: -19.797 Base-Backbone interact. energy: -0.216 local terms energy: -64.801619 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: 1.161 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: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -315.975765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.975765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.975765 (E_RNA) where: Base-Base interactions energy: -218.426 where: short stacking energy: -95.177 Base-Backbone interact. energy: -0.670 local terms energy: -96.879983 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -329.848102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.848102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.848102 (E_RNA) where: Base-Base interactions energy: -224.122 where: short stacking energy: -101.870 Base-Backbone interact. energy: -0.470 local terms energy: -105.255852 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -30.077 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: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -302.885782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.885782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.885782 (E_RNA) where: Base-Base interactions energy: -206.875 where: short stacking energy: -94.582 Base-Backbone interact. energy: -0.181 local terms energy: -95.829054 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -313.200900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.200900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.200900 (E_RNA) where: Base-Base interactions energy: -211.364 where: short stacking energy: -88.136 Base-Backbone interact. energy: -0.115 local terms energy: -101.721394 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -26.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -270.981124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.981124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.981124 (E_RNA) where: Base-Base interactions energy: -179.869 where: short stacking energy: -79.619 Base-Backbone interact. energy: -0.084 local terms energy: -91.027441 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -11.282 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: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -242.202189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.202189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.202189 (E_RNA) where: Base-Base interactions energy: -151.707 where: short stacking energy: -77.780 Base-Backbone interact. energy: 0.461 local terms energy: -90.955724 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -27.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -226.845604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.845604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.845604 (E_RNA) where: Base-Base interactions energy: -145.237 where: short stacking energy: -69.853 Base-Backbone interact. energy: -0.116 local terms energy: -81.492568 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -16.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -131.841258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.841258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.841258 (E_RNA) where: Base-Base interactions energy: -62.200 where: short stacking energy: -34.253 Base-Backbone interact. energy: 0.455 local terms energy: -70.096418 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -5.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -94.571699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.571699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.571699 (E_RNA) where: Base-Base interactions energy: -38.787 where: short stacking energy: -29.513 Base-Backbone interact. energy: -0.286 local terms energy: -55.498826 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -11.635 flat angles C4'-P-C4' energy: -11.113 flat angles P-C4'-P energy: -8.998 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: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -101.965970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.965970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.965970 (E_RNA) where: Base-Base interactions energy: -34.732 where: short stacking energy: -29.995 Base-Backbone interact. energy: -0.810 local terms energy: -66.423776 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -3.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -327.041099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.041099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.041099 (E_RNA) where: Base-Base interactions energy: -217.877 where: short stacking energy: -102.551 Base-Backbone interact. energy: -0.490 local terms energy: -108.674087 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -15.483 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: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -317.351513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.351513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.351513 (E_RNA) where: Base-Base interactions energy: -208.576 where: short stacking energy: -95.772 Base-Backbone interact. energy: -0.089 local terms energy: -108.685908 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -28.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -311.922051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.922051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.922051 (E_RNA) where: Base-Base interactions energy: -206.275 where: short stacking energy: -95.778 Base-Backbone interact. energy: -0.120 local terms energy: -105.527503 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -30.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -300.871513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.871513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.871513 (E_RNA) where: Base-Base interactions energy: -203.769 where: short stacking energy: -100.576 Base-Backbone interact. energy: -0.005 local terms energy: -97.097834 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -26.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -253.373154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.373154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.373154 (E_RNA) where: Base-Base interactions energy: -165.863 where: short stacking energy: -72.486 Base-Backbone interact. energy: 1.667 local terms energy: -89.177049 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -19.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -245.645735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.645735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.645735 (E_RNA) where: Base-Base interactions energy: -167.337 where: short stacking energy: -68.722 Base-Backbone interact. energy: -0.799 local terms energy: -77.509845 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -16.188 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: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -221.499571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.499571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.499571 (E_RNA) where: Base-Base interactions energy: -146.374 where: short stacking energy: -61.668 Base-Backbone interact. energy: -0.734 local terms energy: -74.391648 where: bonds (distance) C4'-P energy: -11.513 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -17.125 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: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -112.159460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.159460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.159460 (E_RNA) where: Base-Base interactions energy: -42.681 where: short stacking energy: -32.677 Base-Backbone interact. energy: -1.327 local terms energy: -68.151113 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -2.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -116.791316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.791316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.791316 (E_RNA) where: Base-Base interactions energy: -42.662 where: short stacking energy: -42.662 Base-Backbone interact. energy: -0.071 local terms energy: -74.057816 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -9.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -96.457746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.457746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.457746 (E_RNA) where: Base-Base interactions energy: -40.012 where: short stacking energy: -36.842 Base-Backbone interact. energy: -0.309 local terms energy: -56.136516 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -0.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -327.281063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.281063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.281063 (E_RNA) where: Base-Base interactions energy: -221.193 where: short stacking energy: -101.382 Base-Backbone interact. energy: -0.604 local terms energy: -105.484447 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -12.906 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: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -318.264099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.264099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.264099 (E_RNA) where: Base-Base interactions energy: -213.184 where: short stacking energy: -94.165 Base-Backbone interact. energy: -2.166 local terms energy: -102.914035 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -29.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -308.141282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.141282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.141282 (E_RNA) where: Base-Base interactions energy: -207.667 where: short stacking energy: -97.922 Base-Backbone interact. energy: -0.231 local terms energy: -100.243379 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -27.336 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: 253 Temperature: 1.050000 Total energy: -249.353832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.353832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.353832 (E_RNA) where: Base-Base interactions energy: -163.057 where: short stacking energy: -75.722 Base-Backbone interact. energy: -0.154 local terms energy: -86.142677 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -20.268 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: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -295.063234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.063234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.063234 (E_RNA) where: Base-Base interactions energy: -189.630 where: short stacking energy: -82.497 Base-Backbone interact. energy: -0.264 local terms energy: -105.169313 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -244.417488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.417488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.417488 (E_RNA) where: Base-Base interactions energy: -151.518 where: short stacking energy: -68.563 Base-Backbone interact. energy: 0.322 local terms energy: -93.221511 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -20.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -271.201950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.201950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.201950 (E_RNA) where: Base-Base interactions energy: -172.531 where: short stacking energy: -61.781 Base-Backbone interact. energy: -0.733 local terms energy: -97.938620 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -21.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -127.623548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.623548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.623548 (E_RNA) where: Base-Base interactions energy: -66.920 where: short stacking energy: -45.444 Base-Backbone interact. energy: 1.555 local terms energy: -62.258257 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -12.447 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -5.430 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: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -106.160155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.160155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.160155 (E_RNA) where: Base-Base interactions energy: -41.888 where: short stacking energy: -25.561 Base-Backbone interact. energy: 0.103 local terms energy: -64.375118 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -3.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -100.470159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.470159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.470159 (E_RNA) where: Base-Base interactions energy: -44.501 where: short stacking energy: -35.052 Base-Backbone interact. energy: -0.097 local terms energy: -55.871919 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -9.252 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -0.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -324.525262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.525262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.525262 (E_RNA) where: Base-Base interactions energy: -221.119 where: short stacking energy: -93.344 Base-Backbone interact. energy: 0.229 local terms energy: -103.635159 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -330.687681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.687681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.687681 (E_RNA) where: Base-Base interactions energy: -216.062 where: short stacking energy: -99.648 Base-Backbone interact. energy: -1.789 local terms energy: -112.837102 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -29.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -314.642670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.642670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.642670 (E_RNA) where: Base-Base interactions energy: -208.702 where: short stacking energy: -95.564 Base-Backbone interact. energy: -0.494 local terms energy: -105.446291 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -28.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -273.470790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.470790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.470790 (E_RNA) where: Base-Base interactions energy: -174.807 where: short stacking energy: -81.686 Base-Backbone interact. energy: -0.208 local terms energy: -98.455807 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -24.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -265.260616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.260616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.260616 (E_RNA) where: Base-Base interactions energy: -175.353 where: short stacking energy: -83.169 Base-Backbone interact. energy: -0.045 local terms energy: -89.863361 where: bonds (distance) C4'-P energy: -11.034 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -20.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -287.641659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.641659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.641659 (E_RNA) where: Base-Base interactions energy: -191.681 where: short stacking energy: -85.673 Base-Backbone interact. energy: -0.229 local terms energy: -95.731308 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -26.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -250.785215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.785215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.785215 (E_RNA) where: Base-Base interactions energy: -156.499 where: short stacking energy: -72.275 Base-Backbone interact. energy: -0.704 local terms energy: -93.582433 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -154.661903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.661903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.661903 (E_RNA) where: Base-Base interactions energy: -87.456 where: short stacking energy: -45.525 Base-Backbone interact. energy: -0.723 local terms energy: -66.482852 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -12.188 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -12.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -100.834192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.834192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.834192 (E_RNA) where: Base-Base interactions energy: -34.667 where: short stacking energy: -29.142 Base-Backbone interact. energy: -1.136 local terms energy: -65.031232 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -3.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -94.493155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.493155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.493155 (E_RNA) where: Base-Base interactions energy: -43.277 where: short stacking energy: -37.780 Base-Backbone interact. energy: -0.075 local terms energy: -51.141009 where: bonds (distance) C4'-P energy: -12.051 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -5.373 tors. eta vs tors. theta energy: -0.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -328.021329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.021329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.021329 (E_RNA) where: Base-Base interactions energy: -217.873 where: short stacking energy: -101.442 Base-Backbone interact. energy: -1.305 local terms energy: -108.843311 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -30.131 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: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -329.320714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.320714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.320714 (E_RNA) where: Base-Base interactions energy: -221.782 where: short stacking energy: -101.148 Base-Backbone interact. energy: -0.432 local terms energy: -107.106727 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -31.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -312.382524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.382524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.382524 (E_RNA) where: Base-Base interactions energy: -218.660 where: short stacking energy: -93.907 Base-Backbone interact. energy: -0.051 local terms energy: -93.670991 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -28.898 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: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -286.569215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.569215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.569215 (E_RNA) where: Base-Base interactions energy: -189.785 where: short stacking energy: -77.869 Base-Backbone interact. energy: -0.467 local terms energy: -96.316910 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -23.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -260.767293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.767293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.767293 (E_RNA) where: Base-Base interactions energy: -164.903 where: short stacking energy: -72.551 Base-Backbone interact. energy: -0.160 local terms energy: -95.704636 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -18.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -297.116111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.116111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.116111 (E_RNA) where: Base-Base interactions energy: -197.269 where: short stacking energy: -94.521 Base-Backbone interact. energy: -0.024 local terms energy: -99.823001 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -26.482 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: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -266.362304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.362304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.362304 (E_RNA) where: Base-Base interactions energy: -188.065 where: short stacking energy: -64.138 Base-Backbone interact. energy: -0.260 local terms energy: -78.037426 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -10.052 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: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -118.629140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.629140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.629140 (E_RNA) where: Base-Base interactions energy: -54.645 where: short stacking energy: -38.748 Base-Backbone interact. energy: -0.501 local terms energy: -63.482351 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -7.776 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: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -108.984781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.984781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.984781 (E_RNA) where: Base-Base interactions energy: -36.999 where: short stacking energy: -35.689 Base-Backbone interact. energy: 0.490 local terms energy: -72.476206 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -9.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -86.466776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.466776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.466776 (E_RNA) where: Base-Base interactions energy: -29.592 where: short stacking energy: -23.984 Base-Backbone interact. energy: -0.364 local terms energy: -56.511305 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: 5.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -323.777425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.777425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.777425 (E_RNA) where: Base-Base interactions energy: -217.836 where: short stacking energy: -100.746 Base-Backbone interact. energy: -1.048 local terms energy: -104.893935 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -31.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -330.150760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.150760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.150760 (E_RNA) where: Base-Base interactions energy: -223.417 where: short stacking energy: -101.036 Base-Backbone interact. energy: -0.366 local terms energy: -106.368097 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -30.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -294.662985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.662985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.662985 (E_RNA) where: Base-Base interactions energy: -202.109 where: short stacking energy: -86.435 Base-Backbone interact. energy: -0.958 local terms energy: -91.596810 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -26.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -311.503930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.503930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.503930 (E_RNA) where: Base-Base interactions energy: -206.598 where: short stacking energy: -88.337 Base-Backbone interact. energy: -0.841 local terms energy: -104.064160 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -27.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -291.000051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.000051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.000051 (E_RNA) where: Base-Base interactions energy: -194.445 where: short stacking energy: -84.611 Base-Backbone interact. energy: -0.010 local terms energy: -96.545355 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -25.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -234.594767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.594767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.594767 (E_RNA) where: Base-Base interactions energy: -144.069 where: short stacking energy: -65.527 Base-Backbone interact. energy: -0.676 local terms energy: -89.850099 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -17.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -253.087229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.087229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.087229 (E_RNA) where: Base-Base interactions energy: -160.386 where: short stacking energy: -70.845 Base-Backbone interact. energy: -0.184 local terms energy: -92.516992 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -115.100798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.100798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.100798 (E_RNA) where: Base-Base interactions energy: -49.829 where: short stacking energy: -46.869 Base-Backbone interact. energy: -0.330 local terms energy: -64.941478 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -3.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -107.274539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.274539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.274539 (E_RNA) where: Base-Base interactions energy: -43.739 where: short stacking energy: -42.440 Base-Backbone interact. energy: -0.602 local terms energy: -62.933707 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -2.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -97.798352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.798352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.798352 (E_RNA) where: Base-Base interactions energy: -42.023 where: short stacking energy: -37.138 Base-Backbone interact. energy: -0.158 local terms energy: -55.616898 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -5.148 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: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -329.810492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.810492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.810492 (E_RNA) where: Base-Base interactions energy: -220.887 where: short stacking energy: -100.023 Base-Backbone interact. energy: -0.782 local terms energy: -108.141208 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -28.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -310.109796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.109796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.109796 (E_RNA) where: Base-Base interactions energy: -205.523 where: short stacking energy: -79.833 Base-Backbone interact. energy: -0.923 local terms energy: -103.663918 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -24.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -325.583769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.583769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.583769 (E_RNA) where: Base-Base interactions energy: -219.235 where: short stacking energy: -98.505 Base-Backbone interact. energy: -1.228 local terms energy: -105.120757 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -29.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -304.650951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.650951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.650951 (E_RNA) where: Base-Base interactions energy: -205.198 where: short stacking energy: -87.209 Base-Backbone interact. energy: -1.002 local terms energy: -98.450644 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -27.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -262.457086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.457086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.457086 (E_RNA) where: Base-Base interactions energy: -165.075 where: short stacking energy: -72.952 Base-Backbone interact. energy: -0.874 local terms energy: -96.508160 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -15.393 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: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -258.686496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.686496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.686496 (E_RNA) where: Base-Base interactions energy: -178.398 where: short stacking energy: -72.747 Base-Backbone interact. energy: 0.780 local terms energy: -81.068474 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -11.533 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -20.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -210.261054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.261054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.261054 (E_RNA) where: Base-Base interactions energy: -138.520 where: short stacking energy: -64.696 Base-Backbone interact. energy: -0.159 local terms energy: -71.581523 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -9.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -107.450597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.450597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.450597 (E_RNA) where: Base-Base interactions energy: -47.809 where: short stacking energy: -32.080 Base-Backbone interact. energy: -0.136 local terms energy: -59.505821 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -9.265 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: 0.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -111.489190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.489190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.489190 (E_RNA) where: Base-Base interactions energy: -47.643 where: short stacking energy: -44.101 Base-Backbone interact. energy: 1.873 local terms energy: -65.718554 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -9.349 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: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -103.576467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.576467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.576467 (E_RNA) where: Base-Base interactions energy: -40.921 where: short stacking energy: -39.592 Base-Backbone interact. energy: 0.068 local terms energy: -62.723722 where: bonds (distance) C4'-P energy: -11.241 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -6.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -325.618124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.618124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.618124 (E_RNA) where: Base-Base interactions energy: -222.095 where: short stacking energy: -88.445 Base-Backbone interact. energy: -1.174 local terms energy: -102.349749 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -28.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -304.140309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.140309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.140309 (E_RNA) where: Base-Base interactions energy: -196.375 where: short stacking energy: -85.760 Base-Backbone interact. energy: -0.820 local terms energy: -106.945990 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -28.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -313.542293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.542293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.542293 (E_RNA) where: Base-Base interactions energy: -208.167 where: short stacking energy: -98.018 Base-Backbone interact. energy: -0.267 local terms energy: -105.108179 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -30.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -312.477536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.477536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.477536 (E_RNA) where: Base-Base interactions energy: -213.704 where: short stacking energy: -95.180 Base-Backbone interact. energy: -0.253 local terms energy: -98.520710 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -27.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -302.925602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.925602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.925602 (E_RNA) where: Base-Base interactions energy: -205.049 where: short stacking energy: -94.306 Base-Backbone interact. energy: -0.008 local terms energy: -97.868348 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -26.715 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: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -240.190203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.190203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.190203 (E_RNA) where: Base-Base interactions energy: -146.215 where: short stacking energy: -67.218 Base-Backbone interact. energy: -0.500 local terms energy: -93.475252 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -20.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -229.264098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.264098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.264098 (E_RNA) where: Base-Base interactions energy: -151.521 where: short stacking energy: -71.817 Base-Backbone interact. energy: -0.554 local terms energy: -77.189324 where: bonds (distance) C4'-P energy: -10.052 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -17.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -105.201832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.201832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.201832 (E_RNA) where: Base-Base interactions energy: -36.979 where: short stacking energy: -34.057 Base-Backbone interact. energy: 0.381 local terms energy: -68.603076 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -10.677 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: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -103.721146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.721146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.721146 (E_RNA) where: Base-Base interactions energy: -34.497 where: short stacking energy: -24.826 Base-Backbone interact. energy: -0.040 local terms energy: -69.184067 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -3.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -92.857803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.857803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.857803 (E_RNA) where: Base-Base interactions energy: -38.571 where: short stacking energy: -29.577 Base-Backbone interact. energy: -0.181 local terms energy: -54.105396 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -0.206 tors. eta vs tors. theta energy: -0.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -336.030498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.030498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.030498 (E_RNA) where: Base-Base interactions energy: -220.740 where: short stacking energy: -100.690 Base-Backbone interact. energy: -0.496 local terms energy: -114.794885 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -18.203 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: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -320.998054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.998054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.998054 (E_RNA) where: Base-Base interactions energy: -213.938 where: short stacking energy: -100.228 Base-Backbone interact. energy: -0.881 local terms energy: -106.178989 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -32.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -302.281180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.281180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.281180 (E_RNA) where: Base-Base interactions energy: -199.430 where: short stacking energy: -89.107 Base-Backbone interact. energy: -0.003 local terms energy: -102.847619 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -27.889 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: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -316.779560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.779560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.779560 (E_RNA) where: Base-Base interactions energy: -208.624 where: short stacking energy: -90.023 Base-Backbone interact. energy: -0.342 local terms energy: -107.814187 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -310.110524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.110524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.110524 (E_RNA) where: Base-Base interactions energy: -207.989 where: short stacking energy: -94.441 Base-Backbone interact. energy: -0.451 local terms energy: -101.671275 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -14.148 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: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -249.725805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.725805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.725805 (E_RNA) where: Base-Base interactions energy: -155.461 where: short stacking energy: -66.278 Base-Backbone interact. energy: -0.319 local terms energy: -93.945786 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -241.880095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.880095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.880095 (E_RNA) where: Base-Base interactions energy: -158.253 where: short stacking energy: -74.363 Base-Backbone interact. energy: 0.181 local terms energy: -83.807591 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -9.218 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -21.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -109.784032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.784032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.784032 (E_RNA) where: Base-Base interactions energy: -40.171 where: short stacking energy: -33.933 Base-Backbone interact. energy: -0.381 local terms energy: -69.232238 where: bonds (distance) C4'-P energy: -10.271 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -6.698 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: 259 Temperature: 1.300000 Total energy: -99.713167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.713167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.713167 (E_RNA) where: Base-Base interactions energy: -42.417 where: short stacking energy: -36.298 Base-Backbone interact. energy: -0.183 local terms energy: -57.112696 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -4.314 tors. eta vs tors. theta energy: -6.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -98.151242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.151242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.151242 (E_RNA) where: Base-Base interactions energy: -35.979 where: short stacking energy: -32.125 Base-Backbone interact. energy: 0.091 local terms energy: -62.262916 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: 2.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -330.103012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.103012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.103012 (E_RNA) where: Base-Base interactions energy: -226.916 where: short stacking energy: -100.998 Base-Backbone interact. energy: -0.832 local terms energy: -102.355491 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -17.082 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: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -319.315378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.315378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.315378 (E_RNA) where: Base-Base interactions energy: -219.538 where: short stacking energy: -100.719 Base-Backbone interact. energy: -0.879 local terms energy: -98.898473 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -10.239 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: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -314.913687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.913687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.913687 (E_RNA) where: Base-Base interactions energy: -213.829 where: short stacking energy: -95.924 Base-Backbone interact. energy: -2.300 local terms energy: -98.784270 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -27.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -291.627745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.627745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.627745 (E_RNA) where: Base-Base interactions energy: -186.589 where: short stacking energy: -86.190 Base-Backbone interact. energy: -0.221 local terms energy: -104.817529 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -30.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -298.766346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.766346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.766346 (E_RNA) where: Base-Base interactions energy: -202.950 where: short stacking energy: -92.567 Base-Backbone interact. energy: -0.005 local terms energy: -95.810698 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -28.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -224.988982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.988982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.988982 (E_RNA) where: Base-Base interactions energy: -147.846 where: short stacking energy: -57.702 Base-Backbone interact. energy: -0.106 local terms energy: -77.036936 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -14.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -226.339441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.339441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.339441 (E_RNA) where: Base-Base interactions energy: -140.901 where: short stacking energy: -75.760 Base-Backbone interact. energy: -0.424 local terms energy: -85.014650 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -20.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -113.512308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.512308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.512308 (E_RNA) where: Base-Base interactions energy: -44.055 where: short stacking energy: -34.422 Base-Backbone interact. energy: -0.425 local terms energy: -69.033167 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -0.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -103.034721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.034721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.034721 (E_RNA) where: Base-Base interactions energy: -40.522 where: short stacking energy: -33.240 Base-Backbone interact. energy: -0.206 local terms energy: -62.306313 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: -4.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -93.262918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.262918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.262918 (E_RNA) where: Base-Base interactions energy: -31.751 where: short stacking energy: -24.787 Base-Backbone interact. energy: -0.473 local terms energy: -61.039014 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -10.091 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -1.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -333.793288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.793288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.793288 (E_RNA) where: Base-Base interactions energy: -221.941 where: short stacking energy: -100.256 Base-Backbone interact. energy: -0.847 local terms energy: -111.005551 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -32.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -325.062816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.062816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.062816 (E_RNA) where: Base-Base interactions energy: -213.218 where: short stacking energy: -94.500 Base-Backbone interact. energy: -0.003 local terms energy: -111.841729 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -312.812181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.812181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.812181 (E_RNA) where: Base-Base interactions energy: -210.294 where: short stacking energy: -96.839 Base-Backbone interact. energy: -0.629 local terms energy: -101.889594 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -301.708219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.708219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.708219 (E_RNA) where: Base-Base interactions energy: -197.941 where: short stacking energy: -92.424 Base-Backbone interact. energy: -0.000 local terms energy: -103.767530 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -29.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -283.679214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.679214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.679214 (E_RNA) where: Base-Base interactions energy: -187.115 where: short stacking energy: -73.370 Base-Backbone interact. energy: -0.658 local terms energy: -95.906263 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -21.827 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: 261 Temperature: 1.150000 Total energy: -246.272590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.272590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.272590 (E_RNA) where: Base-Base interactions energy: -151.335 where: short stacking energy: -75.102 Base-Backbone interact. energy: -1.051 local terms energy: -93.886826 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -20.968 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: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -244.207960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.207960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.207960 (E_RNA) where: Base-Base interactions energy: -152.023 where: short stacking energy: -65.268 Base-Backbone interact. energy: -0.118 local terms energy: -92.066476 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -18.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -112.392145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.392145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.392145 (E_RNA) where: Base-Base interactions energy: -47.035 where: short stacking energy: -26.317 Base-Backbone interact. energy: -0.364 local terms energy: -64.994110 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -3.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -90.508446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.508446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.508446 (E_RNA) where: Base-Base interactions energy: -34.132 where: short stacking energy: -25.503 Base-Backbone interact. energy: -0.059 local terms energy: -56.317434 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: 6.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -97.875101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.875101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.875101 (E_RNA) where: Base-Base interactions energy: -40.144 where: short stacking energy: -32.876 Base-Backbone interact. energy: -0.491 local terms energy: -57.239881 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -11.617 flat angles P-C4'-P energy: -6.054 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: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -325.936869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.936869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.936869 (E_RNA) where: Base-Base interactions energy: -221.117 where: short stacking energy: -103.457 Base-Backbone interact. energy: -0.007 local terms energy: -104.813204 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -28.902 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: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -322.034160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.034160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.034160 (E_RNA) where: Base-Base interactions energy: -219.153 where: short stacking energy: -95.620 Base-Backbone interact. energy: -0.124 local terms energy: -102.756967 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -320.722973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.722973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.722973 (E_RNA) where: Base-Base interactions energy: -217.869 where: short stacking energy: -97.406 Base-Backbone interact. energy: -0.649 local terms energy: -102.205314 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -302.955871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.955871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.955871 (E_RNA) where: Base-Base interactions energy: -207.780 where: short stacking energy: -91.728 Base-Backbone interact. energy: -0.655 local terms energy: -94.520866 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -273.639199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.639199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.639199 (E_RNA) where: Base-Base interactions energy: -178.752 where: short stacking energy: -85.583 Base-Backbone interact. energy: -0.575 local terms energy: -94.312467 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -29.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -246.389206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.389206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.389206 (E_RNA) where: Base-Base interactions energy: -164.650 where: short stacking energy: -73.656 Base-Backbone interact. energy: 2.179 local terms energy: -83.918153 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -17.289 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: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -244.555834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.555834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.555834 (E_RNA) where: Base-Base interactions energy: -166.790 where: short stacking energy: -64.541 Base-Backbone interact. energy: 0.856 local terms energy: -78.621967 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -16.645 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: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -118.693817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.693817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.693817 (E_RNA) where: Base-Base interactions energy: -47.558 where: short stacking energy: -33.673 Base-Backbone interact. energy: -0.576 local terms energy: -70.560302 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -3.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -96.331085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.331085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.331085 (E_RNA) where: Base-Base interactions energy: -37.308 where: short stacking energy: -25.402 Base-Backbone interact. energy: 0.930 local terms energy: -59.953084 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: 4.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -100.387719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.387719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.387719 (E_RNA) where: Base-Base interactions energy: -33.776 where: short stacking energy: -30.515 Base-Backbone interact. energy: -0.125 local terms energy: -66.486886 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -0.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -331.274434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.274434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.274434 (E_RNA) where: Base-Base interactions energy: -224.915 where: short stacking energy: -98.409 Base-Backbone interact. energy: -0.528 local terms energy: -105.831292 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -26.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -320.746551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.746551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.746551 (E_RNA) where: Base-Base interactions energy: -214.687 where: short stacking energy: -98.835 Base-Backbone interact. energy: -0.121 local terms energy: -105.937928 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -29.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -321.461964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.461964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.461964 (E_RNA) where: Base-Base interactions energy: -222.989 where: short stacking energy: -101.975 Base-Backbone interact. energy: -1.673 local terms energy: -96.800307 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -29.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -265.692171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.692171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.692171 (E_RNA) where: Base-Base interactions energy: -171.933 where: short stacking energy: -88.739 Base-Backbone interact. energy: -0.486 local terms energy: -93.273222 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -26.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -300.559966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.559966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.559966 (E_RNA) where: Base-Base interactions energy: -200.605 where: short stacking energy: -92.392 Base-Backbone interact. energy: -0.035 local terms energy: -99.919344 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -30.386 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: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -244.504185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.504185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.504185 (E_RNA) where: Base-Base interactions energy: -154.088 where: short stacking energy: -77.202 Base-Backbone interact. energy: -0.920 local terms energy: -89.496065 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: -24.398 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: 7, replica: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -239.911226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.911226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.911226 (E_RNA) where: Base-Base interactions energy: -156.410 where: short stacking energy: -73.018 Base-Backbone interact. energy: -1.997 local terms energy: -81.504626 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -6.241 tors. eta vs tors. theta energy: -18.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -109.008207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.008207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.008207 (E_RNA) where: Base-Base interactions energy: -49.231 where: short stacking energy: -29.448 Base-Backbone interact. energy: -1.199 local terms energy: -58.578470 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -12.402 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -0.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -100.880329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.880329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.880329 (E_RNA) where: Base-Base interactions energy: -39.244 where: short stacking energy: -37.947 Base-Backbone interact. energy: -0.028 local terms energy: -61.608365 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -1.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -94.255294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.255294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.255294 (E_RNA) where: Base-Base interactions energy: -37.627 where: short stacking energy: -37.627 Base-Backbone interact. energy: -0.218 local terms energy: -56.410058 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -10.797 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -4.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -326.229477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.229477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.229477 (E_RNA) where: Base-Base interactions energy: -220.151 where: short stacking energy: -95.602 Base-Backbone interact. energy: -0.027 local terms energy: -106.051304 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -27.384 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: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -322.488022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.488022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.488022 (E_RNA) where: Base-Base interactions energy: -213.449 where: short stacking energy: -92.342 Base-Backbone interact. energy: -0.056 local terms energy: -108.983604 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -28.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -321.077219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.077219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.077219 (E_RNA) where: Base-Base interactions energy: -214.325 where: short stacking energy: -98.312 Base-Backbone interact. energy: -0.095 local terms energy: -106.657483 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -31.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -282.458144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.458144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.458144 (E_RNA) where: Base-Base interactions energy: -198.968 where: short stacking energy: -76.205 Base-Backbone interact. energy: -0.582 local terms energy: -82.907449 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -21.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -296.737088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.737088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.737088 (E_RNA) where: Base-Base interactions energy: -205.784 where: short stacking energy: -95.930 Base-Backbone interact. energy: -0.565 local terms energy: -90.388394 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -26.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -252.451369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.451369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.451369 (E_RNA) where: Base-Base interactions energy: -169.814 where: short stacking energy: -76.738 Base-Backbone interact. energy: -0.630 local terms energy: -82.007263 where: bonds (distance) C4'-P energy: -7.233 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -23.398 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: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -232.401518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.401518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.401518 (E_RNA) where: Base-Base interactions energy: -150.485 where: short stacking energy: -69.225 Base-Backbone interact. energy: -0.724 local terms energy: -81.192548 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -18.265 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: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -97.398288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.398288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.398288 (E_RNA) where: Base-Base interactions energy: -32.828 where: short stacking energy: -22.138 Base-Backbone interact. energy: -0.352 local terms energy: -64.218035 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: 2.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -98.378740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.378740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.378740 (E_RNA) where: Base-Base interactions energy: -38.015 where: short stacking energy: -36.227 Base-Backbone interact. energy: -0.165 local terms energy: -60.198499 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -12.288 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -4.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -91.812957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.812957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.812957 (E_RNA) where: Base-Base interactions energy: -28.142 where: short stacking energy: -28.142 Base-Backbone interact. energy: -0.170 local terms energy: -63.501127 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -1.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -330.319004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.319004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.319004 (E_RNA) where: Base-Base interactions energy: -220.035 where: short stacking energy: -101.468 Base-Backbone interact. energy: -0.015 local terms energy: -110.268968 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -28.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -325.665712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.665712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.665712 (E_RNA) where: Base-Base interactions energy: -221.833 where: short stacking energy: -99.410 Base-Backbone interact. energy: -0.489 local terms energy: -103.344105 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -29.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -308.366497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.366497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.366497 (E_RNA) where: Base-Base interactions energy: -205.843 where: short stacking energy: -93.097 Base-Backbone interact. energy: -0.532 local terms energy: -101.991437 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -29.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -274.935560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.935560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.935560 (E_RNA) where: Base-Base interactions energy: -184.532 where: short stacking energy: -82.425 Base-Backbone interact. energy: -0.099 local terms energy: -90.304390 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -24.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -268.884251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.884251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.884251 (E_RNA) where: Base-Base interactions energy: -180.947 where: short stacking energy: -86.267 Base-Backbone interact. energy: -0.128 local terms energy: -87.809851 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -26.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -245.769254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.769254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.769254 (E_RNA) where: Base-Base interactions energy: -156.473 where: short stacking energy: -73.442 Base-Backbone interact. energy: -0.576 local terms energy: -88.719681 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -8.333 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: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -235.322537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.322537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.322537 (E_RNA) where: Base-Base interactions energy: -149.548 where: short stacking energy: -59.137 Base-Backbone interact. energy: -0.868 local terms energy: -84.906357 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -12.869 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: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -101.204187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.204187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.204187 (E_RNA) where: Base-Base interactions energy: -41.797 where: short stacking energy: -40.001 Base-Backbone interact. energy: 1.071 local terms energy: -60.478069 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -4.431 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: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -106.409284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.409284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.409284 (E_RNA) where: Base-Base interactions energy: -41.794 where: short stacking energy: -33.346 Base-Backbone interact. energy: -0.159 local terms energy: -64.456653 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -4.536 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: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -88.661120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.661120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.661120 (E_RNA) where: Base-Base interactions energy: -28.974 where: short stacking energy: -28.656 Base-Backbone interact. energy: -1.089 local terms energy: -58.598742 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -8.907 flat angles P-C4'-P energy: -8.853 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: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -328.663682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.663682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.663682 (E_RNA) where: Base-Base interactions energy: -219.877 where: short stacking energy: -103.483 Base-Backbone interact. energy: -1.210 local terms energy: -107.576136 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -32.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -321.799817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.799817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.799817 (E_RNA) where: Base-Base interactions energy: -217.107 where: short stacking energy: -101.305 Base-Backbone interact. energy: -0.001 local terms energy: -104.692096 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -27.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -291.937395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.937395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.937395 (E_RNA) where: Base-Base interactions energy: -188.581 where: short stacking energy: -89.942 Base-Backbone interact. energy: -0.657 local terms energy: -102.699548 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -29.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -300.323718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.323718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.323718 (E_RNA) where: Base-Base interactions energy: -206.526 where: short stacking energy: -86.707 Base-Backbone interact. energy: -0.012 local terms energy: -93.785904 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -25.526 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: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -246.000640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.000640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.000640 (E_RNA) where: Base-Base interactions energy: -157.093 where: short stacking energy: -76.324 Base-Backbone interact. energy: 0.136 local terms energy: -89.043515 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -24.694 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: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -223.250716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.250716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.250716 (E_RNA) where: Base-Base interactions energy: -140.255 where: short stacking energy: -68.449 Base-Backbone interact. energy: -0.964 local terms energy: -82.031605 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -17.493 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: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -216.146423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.146423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.146423 (E_RNA) where: Base-Base interactions energy: -134.475 where: short stacking energy: -62.037 Base-Backbone interact. energy: -0.285 local terms energy: -81.386450 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -12.909 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -19.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -111.056799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.056799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.056799 (E_RNA) where: Base-Base interactions energy: -40.957 where: short stacking energy: -41.257 Base-Backbone interact. energy: -0.919 local terms energy: -69.181493 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -6.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -95.288613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.288613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.288613 (E_RNA) where: Base-Base interactions energy: -32.075 where: short stacking energy: -30.860 Base-Backbone interact. energy: -0.283 local terms energy: -62.930540 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: 0.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -87.207869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.207869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.207869 (E_RNA) where: Base-Base interactions energy: -28.449 where: short stacking energy: -28.549 Base-Backbone interact. energy: -0.288 local terms energy: -58.470834 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: 3.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -331.049348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.049348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.049348 (E_RNA) where: Base-Base interactions energy: -224.945 where: short stacking energy: -105.833 Base-Backbone interact. energy: -0.001 local terms energy: -106.103577 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -28.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -303.798363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.798363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.798363 (E_RNA) where: Base-Base interactions energy: -196.526 where: short stacking energy: -84.941 Base-Backbone interact. energy: -0.241 local terms energy: -107.031824 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -25.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -308.976191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.976191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.976191 (E_RNA) where: Base-Base interactions energy: -201.270 where: short stacking energy: -98.916 Base-Backbone interact. energy: -0.235 local terms energy: -107.470482 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -26.539 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: 267 Temperature: 1.050000 Total energy: -254.372860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.372860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.372860 (E_RNA) where: Base-Base interactions energy: -164.222 where: short stacking energy: -79.516 Base-Backbone interact. energy: -0.073 local terms energy: -90.078162 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -19.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -302.704121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.704121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.704121 (E_RNA) where: Base-Base interactions energy: -202.082 where: short stacking energy: -90.278 Base-Backbone interact. energy: -0.009 local terms energy: -100.613186 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -28.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -223.152296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.152296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.152296 (E_RNA) where: Base-Base interactions energy: -137.504 where: short stacking energy: -54.869 Base-Backbone interact. energy: -0.497 local terms energy: -85.150896 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -14.275 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: 267 Temperature: 1.200000 Total energy: -195.363489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.363489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.363489 (E_RNA) where: Base-Base interactions energy: -114.405 where: short stacking energy: -53.133 Base-Backbone interact. energy: -0.181 local terms energy: -80.777191 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -13.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -102.635947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.635947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.635947 (E_RNA) where: Base-Base interactions energy: -39.378 where: short stacking energy: -31.423 Base-Backbone interact. energy: 1.505 local terms energy: -64.762998 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -2.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -101.970859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.970859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.970859 (E_RNA) where: Base-Base interactions energy: -44.657 where: short stacking energy: -30.126 Base-Backbone interact. energy: -0.122 local terms energy: -57.192107 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -3.582 tors. eta vs tors. theta energy: -4.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -96.388626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.388626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.388626 (E_RNA) where: Base-Base interactions energy: -39.971 where: short stacking energy: -32.868 Base-Backbone interact. energy: -0.117 local terms energy: -56.300719 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -10.757 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -1.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -323.541334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.541334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.541334 (E_RNA) where: Base-Base interactions energy: -218.789 where: short stacking energy: -100.199 Base-Backbone interact. energy: -0.001 local terms energy: -104.751183 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -296.540903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.540903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.540903 (E_RNA) where: Base-Base interactions energy: -194.015 where: short stacking energy: -92.028 Base-Backbone interact. energy: -0.615 local terms energy: -101.910413 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -30.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -314.488824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.488824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.488824 (E_RNA) where: Base-Base interactions energy: -208.275 where: short stacking energy: -94.334 Base-Backbone interact. energy: -0.024 local terms energy: -106.190163 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -29.792 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: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -261.281457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.281457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.281457 (E_RNA) where: Base-Base interactions energy: -173.146 where: short stacking energy: -76.471 Base-Backbone interact. energy: -0.305 local terms energy: -87.829979 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -18.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -300.602528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.602528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.602528 (E_RNA) where: Base-Base interactions energy: -200.649 where: short stacking energy: -92.514 Base-Backbone interact. energy: -0.927 local terms energy: -99.027198 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -32.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -219.115311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.115311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.115311 (E_RNA) where: Base-Base interactions energy: -137.908 where: short stacking energy: -63.212 Base-Backbone interact. energy: -0.139 local terms energy: -81.068412 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -15.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -212.502112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.502112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.502112 (E_RNA) where: Base-Base interactions energy: -127.085 where: short stacking energy: -63.956 Base-Backbone interact. energy: 0.052 local terms energy: -85.468331 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -20.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -103.613780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.613780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.613780 (E_RNA) where: Base-Base interactions energy: -38.397 where: short stacking energy: -37.583 Base-Backbone interact. energy: -0.350 local terms energy: -64.867117 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -3.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -131.930013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.930013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.930013 (E_RNA) where: Base-Base interactions energy: -67.910 where: short stacking energy: -34.363 Base-Backbone interact. energy: 0.017 local terms energy: -64.037285 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -0.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -108.191540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.191540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.191540 (E_RNA) where: Base-Base interactions energy: -45.101 where: short stacking energy: -40.414 Base-Backbone interact. energy: -0.068 local terms energy: -63.022432 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -10.399 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -4.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -326.269194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.269194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.269194 (E_RNA) where: Base-Base interactions energy: -217.994 where: short stacking energy: -98.145 Base-Backbone interact. energy: -0.019 local terms energy: -108.255946 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -28.834 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: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -308.897202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.897202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.897202 (E_RNA) where: Base-Base interactions energy: -203.491 where: short stacking energy: -92.110 Base-Backbone interact. energy: -0.168 local terms energy: -105.238246 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -29.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -291.189841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.189841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.189841 (E_RNA) where: Base-Base interactions energy: -192.476 where: short stacking energy: -79.456 Base-Backbone interact. energy: -0.906 local terms energy: -97.808121 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -22.783 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: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -305.525215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.525215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.525215 (E_RNA) where: Base-Base interactions energy: -207.579 where: short stacking energy: -89.804 Base-Backbone interact. energy: -0.124 local terms energy: -97.822317 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -28.650 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: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -250.774420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.774420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.774420 (E_RNA) where: Base-Base interactions energy: -164.765 where: short stacking energy: -80.644 Base-Backbone interact. energy: -0.876 local terms energy: -85.133805 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -20.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -223.573395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.573395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.573395 (E_RNA) where: Base-Base interactions energy: -154.218 where: short stacking energy: -57.329 Base-Backbone interact. energy: -0.187 local terms energy: -69.168365 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -12.394 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -14.521 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: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -254.149694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.149694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.149694 (E_RNA) where: Base-Base interactions energy: -165.897 where: short stacking energy: -84.224 Base-Backbone interact. energy: -0.697 local terms energy: -87.555701 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -21.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -127.522027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.522027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.522027 (E_RNA) where: Base-Base interactions energy: -66.937 where: short stacking energy: -32.736 Base-Backbone interact. energy: 1.713 local terms energy: -62.297816 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -5.812 tors. eta vs tors. theta energy: -7.348 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: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -97.022392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.022392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.022392 (E_RNA) where: Base-Base interactions energy: -34.822 where: short stacking energy: -34.822 Base-Backbone interact. energy: -0.013 local terms energy: -62.187221 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -90.540396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.540396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.540396 (E_RNA) where: Base-Base interactions energy: -39.425 where: short stacking energy: -32.721 Base-Backbone interact. energy: -0.439 local terms energy: -50.675877 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -11.863 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: 3.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -325.423202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.423202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.423202 (E_RNA) where: Base-Base interactions energy: -230.627 where: short stacking energy: -100.154 Base-Backbone interact. energy: -0.037 local terms energy: -94.759121 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -29.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -331.166650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.166650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.166650 (E_RNA) where: Base-Base interactions energy: -220.828 where: short stacking energy: -97.145 Base-Backbone interact. energy: -1.286 local terms energy: -109.052833 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -28.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -312.399956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.399956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.399956 (E_RNA) where: Base-Base interactions energy: -218.995 where: short stacking energy: -97.168 Base-Backbone interact. energy: -0.008 local terms energy: -93.396783 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -15.995 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: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -294.127255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.127255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.127255 (E_RNA) where: Base-Base interactions energy: -198.166 where: short stacking energy: -91.808 Base-Backbone interact. energy: -0.003 local terms energy: -95.957656 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -240.332373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.332373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.332373 (E_RNA) where: Base-Base interactions energy: -150.274 where: short stacking energy: -60.525 Base-Backbone interact. energy: 0.657 local terms energy: -90.715290 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -16.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -223.289287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.289287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.289287 (E_RNA) where: Base-Base interactions energy: -136.311 where: short stacking energy: -66.504 Base-Backbone interact. energy: -0.243 local terms energy: -86.735375 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -14.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -293.887970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.887970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.887970 (E_RNA) where: Base-Base interactions energy: -195.009 where: short stacking energy: -93.076 Base-Backbone interact. energy: -0.033 local terms energy: -98.846245 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -28.517 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: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -107.001623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.001623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.001623 (E_RNA) where: Base-Base interactions energy: -44.766 where: short stacking energy: -44.766 Base-Backbone interact. energy: 1.311 local terms energy: -63.547053 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -7.996 tors. eta vs tors. theta energy: -7.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -97.221137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.221137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.221137 (E_RNA) where: Base-Base interactions energy: -52.983 where: short stacking energy: -28.890 Base-Backbone interact. energy: -1.010 local terms energy: -43.228512 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -4.766 flat angles P-C4'-P energy: -4.968 tors. eta vs tors. theta energy: 5.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -98.527448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.527448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.527448 (E_RNA) where: Base-Base interactions energy: -34.942 where: short stacking energy: -33.222 Base-Backbone interact. energy: -0.187 local terms energy: -63.397819 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: 0.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -322.013099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.013099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.013099 (E_RNA) where: Base-Base interactions energy: -217.962 where: short stacking energy: -93.030 Base-Backbone interact. energy: -1.692 local terms energy: -102.359790 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -29.969 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: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -317.422124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.422124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.422124 (E_RNA) where: Base-Base interactions energy: -222.573 where: short stacking energy: -97.741 Base-Backbone interact. energy: -0.725 local terms energy: -94.124610 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -25.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -321.964168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.964168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.964168 (E_RNA) where: Base-Base interactions energy: -217.831 where: short stacking energy: -95.141 Base-Backbone interact. energy: -0.083 local terms energy: -104.049596 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -28.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -285.137257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.137257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.137257 (E_RNA) where: Base-Base interactions energy: -185.822 where: short stacking energy: -78.971 Base-Backbone interact. energy: 0.327 local terms energy: -99.642816 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -23.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -277.815113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.815113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.815113 (E_RNA) where: Base-Base interactions energy: -190.693 where: short stacking energy: -82.183 Base-Backbone interact. energy: -0.615 local terms energy: -86.506618 where: bonds (distance) C4'-P energy: -9.693 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -19.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -306.002078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.002078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.002078 (E_RNA) where: Base-Base interactions energy: -207.122 where: short stacking energy: -87.924 Base-Backbone interact. energy: -0.004 local terms energy: -98.875332 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -27.683 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: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -236.060234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.060234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.060234 (E_RNA) where: Base-Base interactions energy: -154.042 where: short stacking energy: -72.401 Base-Backbone interact. energy: 1.482 local terms energy: -83.499911 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -18.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -102.143735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.143735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.143735 (E_RNA) where: Base-Base interactions energy: -43.398 where: short stacking energy: -35.820 Base-Backbone interact. energy: 0.228 local terms energy: -58.973432 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -11.062 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: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -113.716615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.716615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.716615 (E_RNA) where: Base-Base interactions energy: -47.983 where: short stacking energy: -35.775 Base-Backbone interact. energy: -0.731 local terms energy: -65.001834 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -2.531 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: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -100.964722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.964722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.964722 (E_RNA) where: Base-Base interactions energy: -44.963 where: short stacking energy: -29.172 Base-Backbone interact. energy: -0.802 local terms energy: -55.200215 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -13.009 flat angles P-C4'-P energy: -4.974 tors. eta vs tors. theta energy: -5.014 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: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -328.010143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.010143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.010143 (E_RNA) where: Base-Base interactions energy: -226.547 where: short stacking energy: -98.624 Base-Backbone interact. energy: -0.554 local terms energy: -100.908514 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -28.746 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: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -319.605496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.605496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.605496 (E_RNA) where: Base-Base interactions energy: -220.130 where: short stacking energy: -99.194 Base-Backbone interact. energy: -1.120 local terms energy: -98.356359 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -27.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -288.596613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.596613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.596613 (E_RNA) where: Base-Base interactions energy: -192.147 where: short stacking energy: -81.676 Base-Backbone interact. energy: -1.049 local terms energy: -95.400652 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -24.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -298.938988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.938988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.938988 (E_RNA) where: Base-Base interactions energy: -192.371 where: short stacking energy: -92.657 Base-Backbone interact. energy: -0.035 local terms energy: -106.532753 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -27.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -297.354094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.354094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.354094 (E_RNA) where: Base-Base interactions energy: -203.151 where: short stacking energy: -95.472 Base-Backbone interact. energy: -0.437 local terms energy: -93.766026 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -28.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -241.068903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.068903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.068903 (E_RNA) where: Base-Base interactions energy: -158.436 where: short stacking energy: -70.650 Base-Backbone interact. energy: -0.557 local terms energy: -82.076052 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -13.124 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -22.596 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: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -248.534276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.534276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.534276 (E_RNA) where: Base-Base interactions energy: -162.875 where: short stacking energy: -76.528 Base-Backbone interact. energy: -0.031 local terms energy: -85.628235 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -25.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -107.000534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.000534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.000534 (E_RNA) where: Base-Base interactions energy: -34.348 where: short stacking energy: -33.742 Base-Backbone interact. energy: -0.033 local terms energy: -72.619205 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -14.900 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: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -112.914269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.914269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.914269 (E_RNA) where: Base-Base interactions energy: -48.008 where: short stacking energy: -41.577 Base-Backbone interact. energy: -0.071 local terms energy: -64.835105 where: bonds (distance) C4'-P energy: -11.642 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -7.032 tors. eta vs tors. theta energy: -8.565 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: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -99.118267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.118267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.118267 (E_RNA) where: Base-Base interactions energy: -44.070 where: short stacking energy: -33.244 Base-Backbone interact. energy: -0.171 local terms energy: -54.876857 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -12.406 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -3.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -329.440589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.440589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.440589 (E_RNA) where: Base-Base interactions energy: -218.107 where: short stacking energy: -100.758 Base-Backbone interact. energy: -0.068 local terms energy: -111.265548 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -30.949 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: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -317.347635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.347635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.347635 (E_RNA) where: Base-Base interactions energy: -214.107 where: short stacking energy: -97.200 Base-Backbone interact. energy: -0.478 local terms energy: -102.763069 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -285.939950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.939950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.939950 (E_RNA) where: Base-Base interactions energy: -184.741 where: short stacking energy: -78.809 Base-Backbone interact. energy: -0.002 local terms energy: -101.196551 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -26.167 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: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -293.307434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.307434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.307434 (E_RNA) where: Base-Base interactions energy: -196.241 where: short stacking energy: -91.723 Base-Backbone interact. energy: -0.161 local terms energy: -96.905382 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -6.055 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -300.129028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.129028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.129028 (E_RNA) where: Base-Base interactions energy: -202.177 where: short stacking energy: -89.124 Base-Backbone interact. energy: -0.519 local terms energy: -97.433160 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -25.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -269.025507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.025507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.025507 (E_RNA) where: Base-Base interactions energy: -177.581 where: short stacking energy: -74.760 Base-Backbone interact. energy: -0.377 local terms energy: -91.067243 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -26.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -240.648397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.648397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.648397 (E_RNA) where: Base-Base interactions energy: -156.198 where: short stacking energy: -71.812 Base-Backbone interact. energy: -0.195 local terms energy: -84.255145 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -16.367 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: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -105.431052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.431052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.431052 (E_RNA) where: Base-Base interactions energy: -43.914 where: short stacking energy: -24.130 Base-Backbone interact. energy: -0.355 local terms energy: -61.162820 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -13.540 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: 3.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -99.466571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.466571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.466571 (E_RNA) where: Base-Base interactions energy: -35.576 where: short stacking energy: -34.924 Base-Backbone interact. energy: -0.219 local terms energy: -63.671250 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -1.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -101.914667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.914667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.914667 (E_RNA) where: Base-Base interactions energy: -38.677 where: short stacking energy: -38.606 Base-Backbone interact. energy: -0.030 local terms energy: -63.207832 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -11.618 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -3.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -326.287209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.287209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.287209 (E_RNA) where: Base-Base interactions energy: -221.665 where: short stacking energy: -96.495 Base-Backbone interact. energy: -0.681 local terms energy: -103.940716 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -28.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -321.240464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.240464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.240464 (E_RNA) where: Base-Base interactions energy: -217.819 where: short stacking energy: -95.101 Base-Backbone interact. energy: -0.202 local terms energy: -103.219614 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -311.585004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.585004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.585004 (E_RNA) where: Base-Base interactions energy: -208.064 where: short stacking energy: -97.873 Base-Backbone interact. energy: -0.492 local terms energy: -103.029091 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -28.198 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: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -290.278392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.278392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.278392 (E_RNA) where: Base-Base interactions energy: -201.095 where: short stacking energy: -81.081 Base-Backbone interact. energy: -0.128 local terms energy: -89.055514 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -21.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -301.299704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.299704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.299704 (E_RNA) where: Base-Base interactions energy: -211.358 where: short stacking energy: -96.577 Base-Backbone interact. energy: -0.001 local terms energy: -89.941186 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -5.999 tors. eta vs tors. theta energy: -28.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -234.967298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.967298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.967298 (E_RNA) where: Base-Base interactions energy: -154.781 where: short stacking energy: -65.817 Base-Backbone interact. energy: 0.308 local terms energy: -80.494690 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -16.947 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: 274 Temperature: 1.200000 Total energy: -234.798316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.798316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.798316 (E_RNA) where: Base-Base interactions energy: -144.519 where: short stacking energy: -72.545 Base-Backbone interact. energy: -0.007 local terms energy: -90.272903 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -15.954 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: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -106.942512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.942512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.942512 (E_RNA) where: Base-Base interactions energy: -53.403 where: short stacking energy: -25.239 Base-Backbone interact. energy: -1.679 local terms energy: -51.860004 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -10.472 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: 1.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -104.750295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.750295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.750295 (E_RNA) where: Base-Base interactions energy: -49.252 where: short stacking energy: -48.903 Base-Backbone interact. energy: 1.581 local terms energy: -57.079798 where: bonds (distance) C4'-P energy: -8.016 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -4.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -92.198245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.198245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.198245 (E_RNA) where: Base-Base interactions energy: -39.869 where: short stacking energy: -20.688 Base-Backbone interact. energy: -0.330 local terms energy: -51.999696 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -8.264 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: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -329.233930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.233930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.233930 (E_RNA) where: Base-Base interactions energy: -219.655 where: short stacking energy: -99.782 Base-Backbone interact. energy: -0.735 local terms energy: -108.844239 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -30.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -323.767185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.767185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.767185 (E_RNA) where: Base-Base interactions energy: -217.646 where: short stacking energy: -96.609 Base-Backbone interact. energy: -0.050 local terms energy: -106.071176 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -27.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -323.106935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.106935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.106935 (E_RNA) where: Base-Base interactions energy: -214.417 where: short stacking energy: -101.970 Base-Backbone interact. energy: -1.430 local terms energy: -107.260088 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -16.037 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: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -305.859210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.859210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.859210 (E_RNA) where: Base-Base interactions energy: -199.264 where: short stacking energy: -90.135 Base-Backbone interact. energy: -0.008 local terms energy: -106.587724 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -280.606894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.606894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.606894 (E_RNA) where: Base-Base interactions energy: -184.840 where: short stacking energy: -83.070 Base-Backbone interact. energy: -0.003 local terms energy: -95.763655 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -24.535 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: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -244.321586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.321586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.321586 (E_RNA) where: Base-Base interactions energy: -163.623 where: short stacking energy: -65.436 Base-Backbone interact. energy: 0.146 local terms energy: -80.844895 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -14.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -239.110771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.110771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.110771 (E_RNA) where: Base-Base interactions energy: -154.460 where: short stacking energy: -71.762 Base-Backbone interact. energy: -0.431 local terms energy: -84.220327 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -26.466 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: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -127.328996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.328996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.328996 (E_RNA) where: Base-Base interactions energy: -56.610 where: short stacking energy: -44.040 Base-Backbone interact. energy: 0.282 local terms energy: -71.000744 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -9.825 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: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -108.083522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.083522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.083522 (E_RNA) where: Base-Base interactions energy: -43.304 where: short stacking energy: -37.232 Base-Backbone interact. energy: -0.445 local terms energy: -64.334257 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -10.859 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: 275 Temperature: 1.350000 Total energy: -100.226125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.226125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.226125 (E_RNA) where: Base-Base interactions energy: -38.458 where: short stacking energy: -32.606 Base-Backbone interact. energy: -0.195 local terms energy: -61.572703 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -3.365 tors. eta vs tors. theta energy: -7.521 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: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -328.603059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.603059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.603059 (E_RNA) where: Base-Base interactions energy: -221.836 where: short stacking energy: -100.102 Base-Backbone interact. energy: -0.062 local terms energy: -106.706031 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -29.980 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: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -320.551790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.551790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.551790 (E_RNA) where: Base-Base interactions energy: -215.217 where: short stacking energy: -96.019 Base-Backbone interact. energy: -1.183 local terms energy: -104.150985 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -30.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -309.368576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.368576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.368576 (E_RNA) where: Base-Base interactions energy: -206.455 where: short stacking energy: -85.518 Base-Backbone interact. energy: -0.482 local terms energy: -102.431750 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -26.757 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: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -309.074175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.074175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.074175 (E_RNA) where: Base-Base interactions energy: -214.236 where: short stacking energy: -91.656 Base-Backbone interact. energy: -0.618 local terms energy: -94.220136 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -28.690 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: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -277.630105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.630105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.630105 (E_RNA) where: Base-Base interactions energy: -182.581 where: short stacking energy: -75.928 Base-Backbone interact. energy: 0.187 local terms energy: -95.235369 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -251.340507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.340507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.340507 (E_RNA) where: Base-Base interactions energy: -174.800 where: short stacking energy: -70.900 Base-Backbone interact. energy: -0.189 local terms energy: -76.351410 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -17.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -248.967057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.967057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.967057 (E_RNA) where: Base-Base interactions energy: -157.937 where: short stacking energy: -67.918 Base-Backbone interact. energy: -0.472 local terms energy: -90.558117 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -20.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -115.448050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.448050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.448050 (E_RNA) where: Base-Base interactions energy: -58.649 where: short stacking energy: -34.967 Base-Backbone interact. energy: -0.246 local terms energy: -56.553917 where: bonds (distance) C4'-P energy: -10.971 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -3.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -105.280981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.280981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.280981 (E_RNA) where: Base-Base interactions energy: -42.952 where: short stacking energy: -34.515 Base-Backbone interact. energy: -0.507 local terms energy: -61.822266 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -5.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -103.474252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.474252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.474252 (E_RNA) where: Base-Base interactions energy: -50.312 where: short stacking energy: -28.964 Base-Backbone interact. energy: 0.168 local terms energy: -53.330525 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: 5.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -329.432880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.432880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.432880 (E_RNA) where: Base-Base interactions energy: -225.830 where: short stacking energy: -100.418 Base-Backbone interact. energy: -0.101 local terms energy: -103.502017 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -320.936850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.936850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.936850 (E_RNA) where: Base-Base interactions energy: -213.050 where: short stacking energy: -97.868 Base-Backbone interact. energy: -0.452 local terms energy: -107.434843 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -312.883945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.883945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.883945 (E_RNA) where: Base-Base interactions energy: -217.830 where: short stacking energy: -92.554 Base-Backbone interact. energy: -0.039 local terms energy: -95.014511 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -26.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -299.207333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.207333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.207333 (E_RNA) where: Base-Base interactions energy: -202.378 where: short stacking energy: -90.596 Base-Backbone interact. energy: -0.269 local terms energy: -96.559539 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -276.336802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.336802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.336802 (E_RNA) where: Base-Base interactions energy: -188.003 where: short stacking energy: -81.677 Base-Backbone interact. energy: -0.223 local terms energy: -88.110428 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -19.740 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: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -255.532874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.532874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.532874 (E_RNA) where: Base-Base interactions energy: -167.230 where: short stacking energy: -78.394 Base-Backbone interact. energy: -0.107 local terms energy: -88.195801 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -13.078 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -22.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -254.761004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.761004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.761004 (E_RNA) where: Base-Base interactions energy: -175.937 where: short stacking energy: -59.428 Base-Backbone interact. energy: -0.945 local terms energy: -77.878122 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -14.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -107.027243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.027243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.027243 (E_RNA) where: Base-Base interactions energy: -44.580 where: short stacking energy: -37.141 Base-Backbone interact. energy: -0.355 local terms energy: -62.091963 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -3.887 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: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -100.779858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.779858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.779858 (E_RNA) where: Base-Base interactions energy: -35.887 where: short stacking energy: -30.502 Base-Backbone interact. energy: 0.684 local terms energy: -65.577717 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -0.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -96.800678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.800678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.800678 (E_RNA) where: Base-Base interactions energy: -36.587 where: short stacking energy: -33.762 Base-Backbone interact. energy: 1.270 local terms energy: -61.484044 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -4.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -329.598990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.598990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.598990 (E_RNA) where: Base-Base interactions energy: -221.676 where: short stacking energy: -101.914 Base-Backbone interact. energy: -0.007 local terms energy: -107.916197 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -30.193 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: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -330.749441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.749441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.749441 (E_RNA) where: Base-Base interactions energy: -222.154 where: short stacking energy: -99.118 Base-Backbone interact. energy: -0.109 local terms energy: -108.485988 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -30.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -317.000393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.000393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.000393 (E_RNA) where: Base-Base interactions energy: -210.501 where: short stacking energy: -94.777 Base-Backbone interact. energy: -0.121 local terms energy: -106.377710 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -26.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -310.864065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.864065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.864065 (E_RNA) where: Base-Base interactions energy: -206.937 where: short stacking energy: -95.402 Base-Backbone interact. energy: -1.407 local terms energy: -102.520819 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -16.342 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: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -281.041256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.041256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.041256 (E_RNA) where: Base-Base interactions energy: -196.543 where: short stacking energy: -90.951 Base-Backbone interact. energy: -0.058 local terms energy: -84.440735 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -24.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -249.862446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.862446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.862446 (E_RNA) where: Base-Base interactions energy: -162.371 where: short stacking energy: -74.747 Base-Backbone interact. energy: -0.832 local terms energy: -86.659260 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -24.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -258.853398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.853398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.853398 (E_RNA) where: Base-Base interactions energy: -168.416 where: short stacking energy: -76.114 Base-Backbone interact. energy: -0.002 local terms energy: -90.435255 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -10.802 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -24.825 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: 278 Temperature: 1.250000 Total energy: -103.561127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.561127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.561127 (E_RNA) where: Base-Base interactions energy: -33.171 where: short stacking energy: -27.552 Base-Backbone interact. energy: -0.229 local terms energy: -70.160610 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -4.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -95.358981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.358981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.358981 (E_RNA) where: Base-Base interactions energy: -27.366 where: short stacking energy: -20.349 Base-Backbone interact. energy: -0.256 local terms energy: -67.737091 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -14.399 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: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -87.547925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.547925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.547925 (E_RNA) where: Base-Base interactions energy: -32.918 where: short stacking energy: -31.754 Base-Backbone interact. energy: 1.879 local terms energy: -56.508920 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: 1.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -328.570459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.570459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.570459 (E_RNA) where: Base-Base interactions energy: -224.363 where: short stacking energy: -99.797 Base-Backbone interact. energy: -0.007 local terms energy: -104.200542 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -29.758 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: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -316.381036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.381036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.381036 (E_RNA) where: Base-Base interactions energy: -210.900 where: short stacking energy: -93.639 Base-Backbone interact. energy: -0.097 local terms energy: -105.384540 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -15.972 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: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -312.006603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.006603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.006603 (E_RNA) where: Base-Base interactions energy: -219.667 where: short stacking energy: -101.674 Base-Backbone interact. energy: -0.393 local terms energy: -91.946284 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -27.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -306.016306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.016306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.016306 (E_RNA) where: Base-Base interactions energy: -205.608 where: short stacking energy: -90.862 Base-Backbone interact. energy: -1.045 local terms energy: -99.363422 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -13.815 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: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -287.790274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.790274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.790274 (E_RNA) where: Base-Base interactions energy: -190.902 where: short stacking energy: -77.518 Base-Backbone interact. energy: -0.903 local terms energy: -95.985724 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -22.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -244.237940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.237940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.237940 (E_RNA) where: Base-Base interactions energy: -158.403 where: short stacking energy: -78.904 Base-Backbone interact. energy: 0.025 local terms energy: -85.859434 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -21.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -230.147667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.147667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.147667 (E_RNA) where: Base-Base interactions energy: -146.970 where: short stacking energy: -62.077 Base-Backbone interact. energy: 0.432 local terms energy: -83.609717 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -17.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -104.876647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.876647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.876647 (E_RNA) where: Base-Base interactions energy: -45.553 where: short stacking energy: -33.589 Base-Backbone interact. energy: -0.511 local terms energy: -58.812630 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -0.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -110.446200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.446200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.446200 (E_RNA) where: Base-Base interactions energy: -60.702 where: short stacking energy: -40.492 Base-Backbone interact. energy: 1.116 local terms energy: -50.860826 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -7.680 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -2.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -103.366248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.366248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.366248 (E_RNA) where: Base-Base interactions energy: -63.467 where: short stacking energy: -32.248 Base-Backbone interact. energy: 1.583 local terms energy: -41.482044 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -12.445 flat angles P-C4'-P energy: -5.830 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: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -323.958080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.958080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.958080 (E_RNA) where: Base-Base interactions energy: -219.663 where: short stacking energy: -93.298 Base-Backbone interact. energy: -0.067 local terms energy: -104.227525 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -30.277 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: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -319.487039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.487039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.487039 (E_RNA) where: Base-Base interactions energy: -211.812 where: short stacking energy: -96.221 Base-Backbone interact. energy: -0.000 local terms energy: -107.674285 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -309.166004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.166004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.166004 (E_RNA) where: Base-Base interactions energy: -202.218 where: short stacking energy: -91.043 Base-Backbone interact. energy: -0.809 local terms energy: -106.138965 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -312.840284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.840284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.840284 (E_RNA) where: Base-Base interactions energy: -210.615 where: short stacking energy: -94.158 Base-Backbone interact. energy: -0.282 local terms energy: -101.943522 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -31.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -285.589900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.589900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.589900 (E_RNA) where: Base-Base interactions energy: -198.125 where: short stacking energy: -86.419 Base-Backbone interact. energy: -0.024 local terms energy: -87.440201 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -25.572 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: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -228.329151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.329151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.329151 (E_RNA) where: Base-Base interactions energy: -149.158 where: short stacking energy: -69.593 Base-Backbone interact. energy: -0.108 local terms energy: -79.062629 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -17.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -240.826324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.826324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.826324 (E_RNA) where: Base-Base interactions energy: -160.017 where: short stacking energy: -66.520 Base-Backbone interact. energy: -0.394 local terms energy: -80.415211 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -14.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -108.584698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.584698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.584698 (E_RNA) where: Base-Base interactions energy: -41.394 where: short stacking energy: -40.652 Base-Backbone interact. energy: 0.168 local terms energy: -67.359150 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -4.483 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: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -120.355697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.355697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.355697 (E_RNA) where: Base-Base interactions energy: -47.632 where: short stacking energy: -47.396 Base-Backbone interact. energy: 0.821 local terms energy: -73.544194 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -6.483 tors. eta vs tors. theta energy: -13.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -95.290722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.290722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.290722 (E_RNA) where: Base-Base interactions energy: -44.234 where: short stacking energy: -21.998 Base-Backbone interact. energy: -1.718 local terms energy: -49.339395 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: 3.362 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: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -326.867179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.867179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.867179 (E_RNA) where: Base-Base interactions energy: -222.082 where: short stacking energy: -97.820 Base-Backbone interact. energy: -0.187 local terms energy: -104.598061 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -29.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -320.596586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.596586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.596586 (E_RNA) where: Base-Base interactions energy: -213.190 where: short stacking energy: -95.555 Base-Backbone interact. energy: -0.612 local terms energy: -106.794491 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -29.206 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: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -311.230276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.230276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.230276 (E_RNA) where: Base-Base interactions energy: -203.434 where: short stacking energy: -94.199 Base-Backbone interact. energy: -0.703 local terms energy: -107.093527 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -26.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -311.828811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.828811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.828811 (E_RNA) where: Base-Base interactions energy: -203.513 where: short stacking energy: -91.873 Base-Backbone interact. energy: -0.008 local terms energy: -108.308350 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -27.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -283.085667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.085667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.085667 (E_RNA) where: Base-Base interactions energy: -186.166 where: short stacking energy: -76.006 Base-Backbone interact. energy: -0.381 local terms energy: -96.539001 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -23.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -266.344647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.344647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.344647 (E_RNA) where: Base-Base interactions energy: -180.513 where: short stacking energy: -74.272 Base-Backbone interact. energy: -0.015 local terms energy: -85.816515 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -219.035354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.035354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.035354 (E_RNA) where: Base-Base interactions energy: -136.393 where: short stacking energy: -60.781 Base-Backbone interact. energy: -0.231 local terms energy: -82.411008 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -18.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -108.799429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.799429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.799429 (E_RNA) where: Base-Base interactions energy: -46.572 where: short stacking energy: -38.559 Base-Backbone interact. energy: -0.568 local terms energy: -61.659346 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -2.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -101.319305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.319305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.319305 (E_RNA) where: Base-Base interactions energy: -34.135 where: short stacking energy: -26.130 Base-Backbone interact. energy: 0.410 local terms energy: -67.593714 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -0.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -103.521974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.521974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.521974 (E_RNA) where: Base-Base interactions energy: -44.073 where: short stacking energy: -34.268 Base-Backbone interact. energy: -0.359 local terms energy: -59.089619 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -10.748 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -2.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -332.633239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.633239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.633239 (E_RNA) where: Base-Base interactions energy: -222.566 where: short stacking energy: -102.061 Base-Backbone interact. energy: -0.866 local terms energy: -109.201409 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -28.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -322.871572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.871572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.871572 (E_RNA) where: Base-Base interactions energy: -219.311 where: short stacking energy: -96.227 Base-Backbone interact. energy: -0.069 local terms energy: -103.491763 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -324.548408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.548408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.548408 (E_RNA) where: Base-Base interactions energy: -211.106 where: short stacking energy: -94.273 Base-Backbone interact. energy: -2.681 local terms energy: -110.761980 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -28.923 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: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -309.084604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.084604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.084604 (E_RNA) where: Base-Base interactions energy: -209.555 where: short stacking energy: -90.804 Base-Backbone interact. energy: -0.018 local terms energy: -99.511051 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -27.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -265.330503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.330503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.330503 (E_RNA) where: Base-Base interactions energy: -184.250 where: short stacking energy: -80.659 Base-Backbone interact. energy: 1.175 local terms energy: -82.255380 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -20.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -276.436736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.436736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.436736 (E_RNA) where: Base-Base interactions energy: -181.325 where: short stacking energy: -74.379 Base-Backbone interact. energy: -0.123 local terms energy: -94.989040 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -23.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -231.679415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.679415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.679415 (E_RNA) where: Base-Base interactions energy: -146.762 where: short stacking energy: -76.715 Base-Backbone interact. energy: -0.704 local terms energy: -84.213461 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -16.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -162.116213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.116213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.116213 (E_RNA) where: Base-Base interactions energy: -81.441 where: short stacking energy: -55.243 Base-Backbone interact. energy: -0.046 local terms energy: -80.629107 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -12.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -136.207678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.207678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.207678 (E_RNA) where: Base-Base interactions energy: -59.731 where: short stacking energy: -55.257 Base-Backbone interact. energy: -0.020 local terms energy: -76.457268 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -11.867 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: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -95.992396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.992396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.992396 (E_RNA) where: Base-Base interactions energy: -36.892 where: short stacking energy: -34.150 Base-Backbone interact. energy: -0.146 local terms energy: -58.954764 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -12.503 flat angles P-C4'-P energy: -9.414 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: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -326.190510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.190510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.190510 (E_RNA) where: Base-Base interactions energy: -219.293 where: short stacking energy: -97.052 Base-Backbone interact. energy: -0.417 local terms energy: -106.480080 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -11.658 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: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -317.909089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.909089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.909089 (E_RNA) where: Base-Base interactions energy: -213.553 where: short stacking energy: -100.198 Base-Backbone interact. energy: -0.001 local terms energy: -104.355203 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -29.915 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: 283 Temperature: 1.000000 Total energy: -324.178855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.178855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.178855 (E_RNA) where: Base-Base interactions energy: -220.538 where: short stacking energy: -105.495 Base-Backbone interact. energy: -0.744 local terms energy: -102.896010 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -16.394 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: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -305.720886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.720886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.720886 (E_RNA) where: Base-Base interactions energy: -205.897 where: short stacking energy: -91.215 Base-Backbone interact. energy: -0.000 local terms energy: -99.823292 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -30.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -257.251892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.251892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.251892 (E_RNA) where: Base-Base interactions energy: -170.340 where: short stacking energy: -70.180 Base-Backbone interact. energy: -0.059 local terms energy: -86.852655 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -23.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -261.930007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.930007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.930007 (E_RNA) where: Base-Base interactions energy: -172.527 where: short stacking energy: -76.328 Base-Backbone interact. energy: -0.707 local terms energy: -88.695722 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -20.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -204.256417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.256417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.256417 (E_RNA) where: Base-Base interactions energy: -126.707 where: short stacking energy: -56.377 Base-Backbone interact. energy: 4.197 local terms energy: -81.746714 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -14.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -126.461612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.461612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.461612 (E_RNA) where: Base-Base interactions energy: -54.639 where: short stacking energy: -46.212 Base-Backbone interact. energy: -0.014 local terms energy: -71.809155 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -6.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -91.023051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.023051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.023051 (E_RNA) where: Base-Base interactions energy: -27.774 where: short stacking energy: -25.862 Base-Backbone interact. energy: -0.207 local terms energy: -63.042418 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: 1.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -99.002907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.002907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.002907 (E_RNA) where: Base-Base interactions energy: -34.727 where: short stacking energy: -34.474 Base-Backbone interact. energy: 0.073 local terms energy: -64.348657 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -2.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -326.839298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.839298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.839298 (E_RNA) where: Base-Base interactions energy: -223.259 where: short stacking energy: -96.159 Base-Backbone interact. energy: -1.933 local terms energy: -101.647235 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -324.678635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.678635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.678635 (E_RNA) where: Base-Base interactions energy: -225.198 where: short stacking energy: -104.221 Base-Backbone interact. energy: -0.513 local terms energy: -98.967730 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -315.032553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.032553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.032553 (E_RNA) where: Base-Base interactions energy: -212.406 where: short stacking energy: -95.835 Base-Backbone interact. energy: -0.038 local terms energy: -102.588797 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -27.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -314.757168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.757168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.757168 (E_RNA) where: Base-Base interactions energy: -210.874 where: short stacking energy: -97.942 Base-Backbone interact. energy: -0.118 local terms energy: -103.765284 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -28.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -273.478986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.478986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.478986 (E_RNA) where: Base-Base interactions energy: -176.583 where: short stacking energy: -80.868 Base-Backbone interact. energy: -0.700 local terms energy: -96.196161 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -24.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -253.984430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.984430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.984430 (E_RNA) where: Base-Base interactions energy: -171.753 where: short stacking energy: -62.963 Base-Backbone interact. energy: -0.531 local terms energy: -81.700954 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -14.876 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -13.529 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: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -227.693263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.693263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.693263 (E_RNA) where: Base-Base interactions energy: -144.798 where: short stacking energy: -72.022 Base-Backbone interact. energy: -0.096 local terms energy: -82.798842 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -16.343 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: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -109.639276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.639276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.639276 (E_RNA) where: Base-Base interactions energy: -49.931 where: short stacking energy: -40.027 Base-Backbone interact. energy: -0.262 local terms energy: -59.446508 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -10.931 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -4.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -100.440077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.440077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.440077 (E_RNA) where: Base-Base interactions energy: -34.777 where: short stacking energy: -29.957 Base-Backbone interact. energy: -0.079 local terms energy: -65.584114 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -5.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -95.662054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.662054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.662054 (E_RNA) where: Base-Base interactions energy: -40.919 where: short stacking energy: -19.523 Base-Backbone interact. energy: -0.363 local terms energy: -54.379934 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -11.302 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -0.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -335.558535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.558535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.558535 (E_RNA) where: Base-Base interactions energy: -221.690 where: short stacking energy: -101.415 Base-Backbone interact. energy: -1.503 local terms energy: -112.365787 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -30.612 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: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -317.865469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.865469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.865469 (E_RNA) where: Base-Base interactions energy: -218.645 where: short stacking energy: -94.974 Base-Backbone interact. energy: -0.047 local terms energy: -99.173393 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -28.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -319.361222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.361222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.361222 (E_RNA) where: Base-Base interactions energy: -209.054 where: short stacking energy: -97.528 Base-Backbone interact. energy: -0.739 local terms energy: -109.568327 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -31.004 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: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -281.878218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.878218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.878218 (E_RNA) where: Base-Base interactions energy: -189.112 where: short stacking energy: -74.153 Base-Backbone interact. energy: -0.418 local terms energy: -92.348375 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -23.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -289.513890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.513890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.513890 (E_RNA) where: Base-Base interactions energy: -196.739 where: short stacking energy: -82.598 Base-Backbone interact. energy: 0.447 local terms energy: -93.221811 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -24.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -277.831996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.831996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.831996 (E_RNA) where: Base-Base interactions energy: -181.746 where: short stacking energy: -79.301 Base-Backbone interact. energy: -0.690 local terms energy: -95.396010 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -27.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -207.569463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.569463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.569463 (E_RNA) where: Base-Base interactions energy: -133.010 where: short stacking energy: -63.787 Base-Backbone interact. energy: -0.148 local terms energy: -74.411832 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -15.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -104.357439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.357439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.357439 (E_RNA) where: Base-Base interactions energy: -35.337 where: short stacking energy: -33.470 Base-Backbone interact. energy: -0.070 local terms energy: -68.950307 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -5.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -92.595067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.595067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.595067 (E_RNA) where: Base-Base interactions energy: -26.390 where: short stacking energy: -21.074 Base-Backbone interact. energy: 0.510 local terms energy: -66.715286 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -3.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -95.997736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.997736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.997736 (E_RNA) where: Base-Base interactions energy: -33.492 where: short stacking energy: -31.880 Base-Backbone interact. energy: -0.070 local terms energy: -62.435662 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: -3.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -329.905194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.905194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.905194 (E_RNA) where: Base-Base interactions energy: -221.516 where: short stacking energy: -104.363 Base-Backbone interact. energy: -0.023 local terms energy: -108.366456 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -16.963 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: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -316.535164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.535164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.535164 (E_RNA) where: Base-Base interactions energy: -216.881 where: short stacking energy: -99.394 Base-Backbone interact. energy: -0.122 local terms energy: -99.532376 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -310.667469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.667469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.667469 (E_RNA) where: Base-Base interactions energy: -210.485 where: short stacking energy: -97.679 Base-Backbone interact. energy: -0.594 local terms energy: -99.588565 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -29.880 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: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -279.553164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.553164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.553164 (E_RNA) where: Base-Base interactions energy: -191.140 where: short stacking energy: -81.536 Base-Backbone interact. energy: -0.092 local terms energy: -88.320310 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -20.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -295.917366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.917366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.917366 (E_RNA) where: Base-Base interactions energy: -202.528 where: short stacking energy: -91.590 Base-Backbone interact. energy: -0.428 local terms energy: -92.960725 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -264.616975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.616975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.616975 (E_RNA) where: Base-Base interactions energy: -178.020 where: short stacking energy: -74.080 Base-Backbone interact. energy: 0.618 local terms energy: -87.214941 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -19.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -209.959103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.959103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.959103 (E_RNA) where: Base-Base interactions energy: -129.156 where: short stacking energy: -59.705 Base-Backbone interact. energy: -0.085 local terms energy: -80.718712 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -20.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -144.582499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.582499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.582499 (E_RNA) where: Base-Base interactions energy: -77.413 where: short stacking energy: -48.641 Base-Backbone interact. energy: -0.231 local terms energy: -66.937985 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -6.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -109.266734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.266734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.266734 (E_RNA) where: Base-Base interactions energy: -37.033 where: short stacking energy: -37.033 Base-Backbone interact. energy: -0.297 local terms energy: -71.936648 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -6.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -92.229011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.229011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.229011 (E_RNA) where: Base-Base interactions energy: -24.183 where: short stacking energy: -23.441 Base-Backbone interact. energy: -1.530 local terms energy: -66.515786 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -4.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -325.587576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.587576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.587576 (E_RNA) where: Base-Base interactions energy: -224.235 where: short stacking energy: -101.654 Base-Backbone interact. energy: -0.328 local terms energy: -101.024968 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -28.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -322.067881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.067881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.067881 (E_RNA) where: Base-Base interactions energy: -218.286 where: short stacking energy: -98.547 Base-Backbone interact. energy: -0.109 local terms energy: -103.672964 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -28.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -316.148520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.148520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.148520 (E_RNA) where: Base-Base interactions energy: -214.091 where: short stacking energy: -95.265 Base-Backbone interact. energy: -0.002 local terms energy: -102.055311 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -27.567 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: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -308.997857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.997857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.997857 (E_RNA) where: Base-Base interactions energy: -195.891 where: short stacking energy: -87.138 Base-Backbone interact. energy: -0.006 local terms energy: -113.101025 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -29.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -260.124536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.124536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.124536 (E_RNA) where: Base-Base interactions energy: -168.216 where: short stacking energy: -76.092 Base-Backbone interact. energy: -0.731 local terms energy: -91.177491 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -18.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -273.177311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.177311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.177311 (E_RNA) where: Base-Base interactions energy: -188.649 where: short stacking energy: -84.293 Base-Backbone interact. energy: -0.004 local terms energy: -84.524281 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -24.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -220.711854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.711854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.711854 (E_RNA) where: Base-Base interactions energy: -150.606 where: short stacking energy: -69.895 Base-Backbone interact. energy: -0.820 local terms energy: -69.285675 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -12.446 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -7.451 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: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -105.217806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.217806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.217806 (E_RNA) where: Base-Base interactions energy: -42.873 where: short stacking energy: -31.365 Base-Backbone interact. energy: -0.887 local terms energy: -61.457186 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -11.155 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -1.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -119.891562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.891562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.891562 (E_RNA) where: Base-Base interactions energy: -54.395 where: short stacking energy: -36.151 Base-Backbone interact. energy: -0.174 local terms energy: -65.322574 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -4.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -107.792627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.792627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.792627 (E_RNA) where: Base-Base interactions energy: -49.265 where: short stacking energy: -35.273 Base-Backbone interact. energy: 0.561 local terms energy: -59.089442 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: -2.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -326.309405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.309405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.309405 (E_RNA) where: Base-Base interactions energy: -217.118 where: short stacking energy: -96.241 Base-Backbone interact. energy: -0.323 local terms energy: -108.868226 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -312.004325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.004325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.004325 (E_RNA) where: Base-Base interactions energy: -214.196 where: short stacking energy: -100.892 Base-Backbone interact. energy: -0.341 local terms energy: -97.467429 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -324.600420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.600420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.600420 (E_RNA) where: Base-Base interactions energy: -221.914 where: short stacking energy: -99.224 Base-Backbone interact. energy: -0.340 local terms energy: -102.346928 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -29.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -307.464755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.464755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.464755 (E_RNA) where: Base-Base interactions energy: -217.351 where: short stacking energy: -93.279 Base-Backbone interact. energy: -0.134 local terms energy: -89.979925 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -27.639 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: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -268.047339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.047339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.047339 (E_RNA) where: Base-Base interactions energy: -188.469 where: short stacking energy: -65.525 Base-Backbone interact. energy: -0.112 local terms energy: -79.466226 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -14.323 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: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -258.259312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.259312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.259312 (E_RNA) where: Base-Base interactions energy: -169.520 where: short stacking energy: -74.351 Base-Backbone interact. energy: -0.153 local terms energy: -88.586577 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -20.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -252.898201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.898201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.898201 (E_RNA) where: Base-Base interactions energy: -154.836 where: short stacking energy: -80.389 Base-Backbone interact. energy: -0.017 local terms energy: -98.044542 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -23.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -107.606689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.606689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.606689 (E_RNA) where: Base-Base interactions energy: -43.711 where: short stacking energy: -37.624 Base-Backbone interact. energy: -0.483 local terms energy: -63.412570 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -9.826 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: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -97.849180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.849180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.849180 (E_RNA) where: Base-Base interactions energy: -35.329 where: short stacking energy: -29.504 Base-Backbone interact. energy: -0.143 local terms energy: -62.376931 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -11.800 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -4.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -87.313603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.313603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.313603 (E_RNA) where: Base-Base interactions energy: -25.545 where: short stacking energy: -25.499 Base-Backbone interact. energy: -0.057 local terms energy: -61.711716 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: 5.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -326.975325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.975325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.975325 (E_RNA) where: Base-Base interactions energy: -224.515 where: short stacking energy: -107.447 Base-Backbone interact. energy: -0.165 local terms energy: -102.294957 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -14.773 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -30.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -328.893179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.893179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.893179 (E_RNA) where: Base-Base interactions energy: -220.082 where: short stacking energy: -104.409 Base-Backbone interact. energy: -0.030 local terms energy: -108.781292 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -31.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -311.813279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.813279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.813279 (E_RNA) where: Base-Base interactions energy: -206.082 where: short stacking energy: -94.143 Base-Backbone interact. energy: -0.710 local terms energy: -105.021271 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -28.948 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: 289 Temperature: 1.050000 Total energy: -310.622388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.622388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.622388 (E_RNA) where: Base-Base interactions energy: -207.670 where: short stacking energy: -98.809 Base-Backbone interact. energy: -0.752 local terms energy: -102.201225 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -28.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -272.811691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.811691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.811691 (E_RNA) where: Base-Base interactions energy: -174.899 where: short stacking energy: -74.283 Base-Backbone interact. energy: -0.002 local terms energy: -97.911199 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -14.317 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: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -228.899071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.899071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.899071 (E_RNA) where: Base-Base interactions energy: -145.243 where: short stacking energy: -72.939 Base-Backbone interact. energy: -0.399 local terms energy: -83.256856 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -18.499 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: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -261.731255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.731255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.731255 (E_RNA) where: Base-Base interactions energy: -177.457 where: short stacking energy: -85.872 Base-Backbone interact. energy: -0.492 local terms energy: -83.782241 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -18.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -107.034717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.034717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.034717 (E_RNA) where: Base-Base interactions energy: -54.848 where: short stacking energy: -32.127 Base-Backbone interact. energy: -0.408 local terms energy: -51.778346 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -8.840 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -1.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -99.463937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.463937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.463937 (E_RNA) where: Base-Base interactions energy: -43.273 where: short stacking energy: -24.114 Base-Backbone interact. energy: 0.679 local terms energy: -56.870343 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -11.223 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: 2.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -114.325394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.325394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.325394 (E_RNA) where: Base-Base interactions energy: -48.005 where: short stacking energy: -27.790 Base-Backbone interact. energy: -0.110 local terms energy: -66.209834 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -11.607 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -2.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -335.274667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.274667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.274667 (E_RNA) where: Base-Base interactions energy: -230.009 where: short stacking energy: -98.158 Base-Backbone interact. energy: -0.054 local terms energy: -105.211913 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -30.299 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: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -317.746200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.746200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.746200 (E_RNA) where: Base-Base interactions energy: -212.568 where: short stacking energy: -95.354 Base-Backbone interact. energy: -0.006 local terms energy: -105.172347 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -28.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -312.328011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.328011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.328011 (E_RNA) where: Base-Base interactions energy: -211.073 where: short stacking energy: -100.009 Base-Backbone interact. energy: -0.698 local terms energy: -100.557465 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -29.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -315.830934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.830934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.830934 (E_RNA) where: Base-Base interactions energy: -212.755 where: short stacking energy: -100.910 Base-Backbone interact. energy: -1.135 local terms energy: -101.940600 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -29.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -277.511986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.511986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.511986 (E_RNA) where: Base-Base interactions energy: -184.428 where: short stacking energy: -75.522 Base-Backbone interact. energy: -0.094 local terms energy: -92.990071 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -221.077610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.077610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.077610 (E_RNA) where: Base-Base interactions energy: -130.390 where: short stacking energy: -73.292 Base-Backbone interact. energy: -0.005 local terms energy: -90.681985 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -18.765 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: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -245.593360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.593360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.593360 (E_RNA) where: Base-Base interactions energy: -170.449 where: short stacking energy: -65.237 Base-Backbone interact. energy: -0.566 local terms energy: -74.578318 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -13.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -118.982964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.982964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.982964 (E_RNA) where: Base-Base interactions energy: -45.705 where: short stacking energy: -31.601 Base-Backbone interact. energy: -0.065 local terms energy: -73.213324 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -3.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -144.308364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.308364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.308364 (E_RNA) where: Base-Base interactions energy: -76.315 where: short stacking energy: -44.271 Base-Backbone interact. energy: -0.609 local terms energy: -67.383995 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -13.220 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: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -99.266836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.266836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.266836 (E_RNA) where: Base-Base interactions energy: -43.856 where: short stacking energy: -35.537 Base-Backbone interact. energy: 0.172 local terms energy: -55.582186 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -4.485 tors. eta vs tors. theta energy: -3.304 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: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -325.976555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.976555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.976555 (E_RNA) where: Base-Base interactions energy: -223.618 where: short stacking energy: -93.916 Base-Backbone interact. energy: -0.282 local terms energy: -102.076768 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -29.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -323.040020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.040020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.040020 (E_RNA) where: Base-Base interactions energy: -219.575 where: short stacking energy: -98.417 Base-Backbone interact. energy: -0.728 local terms energy: -102.736773 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -13.721 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: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -299.209970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.209970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.209970 (E_RNA) where: Base-Base interactions energy: -204.192 where: short stacking energy: -88.425 Base-Backbone interact. energy: -0.670 local terms energy: -94.347797 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -26.109 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: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -282.548948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.548948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.548948 (E_RNA) where: Base-Base interactions energy: -180.308 where: short stacking energy: -68.787 Base-Backbone interact. energy: 0.018 local terms energy: -102.258841 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -25.436 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: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -315.694863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.694863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.694863 (E_RNA) where: Base-Base interactions energy: -216.221 where: short stacking energy: -98.607 Base-Backbone interact. energy: -0.201 local terms energy: -99.273219 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -27.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -239.532880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.532880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.532880 (E_RNA) where: Base-Base interactions energy: -166.676 where: short stacking energy: -63.626 Base-Backbone interact. energy: -0.993 local terms energy: -71.863462 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -8.777 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -15.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -233.355256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.355256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.355256 (E_RNA) where: Base-Base interactions energy: -150.061 where: short stacking energy: -70.359 Base-Backbone interact. energy: 0.148 local terms energy: -83.443046 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -21.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -105.294384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.294384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.294384 (E_RNA) where: Base-Base interactions energy: -40.408 where: short stacking energy: -36.256 Base-Backbone interact. energy: -0.277 local terms energy: -64.608974 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -10.914 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -3.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -103.351124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.351124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.351124 (E_RNA) where: Base-Base interactions energy: -36.187 where: short stacking energy: -35.435 Base-Backbone interact. energy: -0.401 local terms energy: -66.763128 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -5.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -98.860718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.860718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.860718 (E_RNA) where: Base-Base interactions energy: -31.786 where: short stacking energy: -29.567 Base-Backbone interact. energy: -0.313 local terms energy: -66.761813 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -1.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -331.485747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.485747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.485747 (E_RNA) where: Base-Base interactions energy: -217.614 where: short stacking energy: -98.802 Base-Backbone interact. energy: -0.133 local terms energy: -113.738452 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -318.909420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.909420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.909420 (E_RNA) where: Base-Base interactions energy: -214.223 where: short stacking energy: -93.431 Base-Backbone interact. energy: -0.079 local terms energy: -104.607838 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -30.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -297.062772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.062772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.062772 (E_RNA) where: Base-Base interactions energy: -199.511 where: short stacking energy: -80.159 Base-Backbone interact. energy: -0.136 local terms energy: -97.415534 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -28.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -312.189253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.189253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.189253 (E_RNA) where: Base-Base interactions energy: -208.215 where: short stacking energy: -98.147 Base-Backbone interact. energy: -0.005 local terms energy: -103.968557 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -303.829112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.829112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.829112 (E_RNA) where: Base-Base interactions energy: -195.673 where: short stacking energy: -91.550 Base-Backbone interact. energy: -0.386 local terms energy: -107.769643 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -27.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -262.916389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.916389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.916389 (E_RNA) where: Base-Base interactions energy: -181.651 where: short stacking energy: -70.894 Base-Backbone interact. energy: -0.274 local terms energy: -80.991607 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -20.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -221.988735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.988735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.988735 (E_RNA) where: Base-Base interactions energy: -141.079 where: short stacking energy: -72.322 Base-Backbone interact. energy: -0.129 local terms energy: -80.780928 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -22.377 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: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -108.193154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.193154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.193154 (E_RNA) where: Base-Base interactions energy: -45.531 where: short stacking energy: -33.465 Base-Backbone interact. energy: -1.375 local terms energy: -61.287573 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -5.055 tors. eta vs tors. theta energy: -0.602 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: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -96.634007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.634007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.634007 (E_RNA) where: Base-Base interactions energy: -36.293 where: short stacking energy: -24.549 Base-Backbone interact. energy: 0.273 local terms energy: -60.614521 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -8.992 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: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -97.091009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.091009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.091009 (E_RNA) where: Base-Base interactions energy: -35.471 where: short stacking energy: -32.119 Base-Backbone interact. energy: -0.279 local terms energy: -61.340600 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -12.878 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -2.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -337.904110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.904110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.904110 (E_RNA) where: Base-Base interactions energy: -223.295 where: short stacking energy: -101.295 Base-Backbone interact. energy: -1.254 local terms energy: -113.354695 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -30.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -315.821482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.821482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.821482 (E_RNA) where: Base-Base interactions energy: -213.339 where: short stacking energy: -94.944 Base-Backbone interact. energy: -0.036 local terms energy: -102.446490 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -303.335870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.335870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.335870 (E_RNA) where: Base-Base interactions energy: -207.932 where: short stacking energy: -88.282 Base-Backbone interact. energy: -0.833 local terms energy: -94.570018 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -27.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -302.708034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.708034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.708034 (E_RNA) where: Base-Base interactions energy: -204.751 where: short stacking energy: -97.791 Base-Backbone interact. energy: -0.820 local terms energy: -97.137401 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -28.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -304.189789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.189789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.189789 (E_RNA) where: Base-Base interactions energy: -196.056 where: short stacking energy: -89.595 Base-Backbone interact. energy: -0.052 local terms energy: -108.082397 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -30.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -259.892216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.892216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.892216 (E_RNA) where: Base-Base interactions energy: -172.148 where: short stacking energy: -68.119 Base-Backbone interact. energy: -0.984 local terms energy: -86.759908 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -19.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -199.705178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.705178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.705178 (E_RNA) where: Base-Base interactions energy: -120.444 where: short stacking energy: -63.571 Base-Backbone interact. energy: -0.217 local terms energy: -79.044240 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -12.678 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -15.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -117.176872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.176872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.176872 (E_RNA) where: Base-Base interactions energy: -42.930 where: short stacking energy: -34.323 Base-Backbone interact. energy: -0.214 local terms energy: -74.033068 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -7.853 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: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -109.096306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.096306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.096306 (E_RNA) where: Base-Base interactions energy: -45.912 where: short stacking energy: -43.882 Base-Backbone interact. energy: -0.216 local terms energy: -62.967739 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -2.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -100.619413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.619413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.619413 (E_RNA) where: Base-Base interactions energy: -49.812 where: short stacking energy: -38.249 Base-Backbone interact. energy: -0.458 local terms energy: -50.349476 where: bonds (distance) C4'-P energy: -11.920 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -0.040 tors. eta vs tors. theta energy: -5.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -323.524098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.524098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.524098 (E_RNA) where: Base-Base interactions energy: -210.089 where: short stacking energy: -97.411 Base-Backbone interact. energy: -0.050 local terms energy: -113.384817 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -29.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -323.985699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.985699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.985699 (E_RNA) where: Base-Base interactions energy: -215.653 where: short stacking energy: -97.003 Base-Backbone interact. energy: -0.042 local terms energy: -108.290301 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -317.402985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.402985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.402985 (E_RNA) where: Base-Base interactions energy: -211.651 where: short stacking energy: -90.699 Base-Backbone interact. energy: -0.700 local terms energy: -105.052286 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -28.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -287.113540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.113540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.113540 (E_RNA) where: Base-Base interactions energy: -185.996 where: short stacking energy: -74.576 Base-Backbone interact. energy: -0.314 local terms energy: -100.803577 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -26.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -303.984315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.984315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.984315 (E_RNA) where: Base-Base interactions energy: -206.394 where: short stacking energy: -98.663 Base-Backbone interact. energy: -0.098 local terms energy: -97.491836 where: bonds (distance) C4'-P energy: -11.052 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -255.188499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.188499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.188499 (E_RNA) where: Base-Base interactions energy: -167.020 where: short stacking energy: -66.938 Base-Backbone interact. energy: -0.166 local terms energy: -88.002680 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -22.041 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: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -127.626601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.626601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.626601 (E_RNA) where: Base-Base interactions energy: -62.680 where: short stacking energy: -36.823 Base-Backbone interact. energy: -0.282 local terms energy: -64.664862 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -3.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -188.062354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.062354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.062354 (E_RNA) where: Base-Base interactions energy: -108.043 where: short stacking energy: -72.183 Base-Backbone interact. energy: 0.097 local terms energy: -80.116811 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -19.048 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: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -109.614592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.614592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.614592 (E_RNA) where: Base-Base interactions energy: -48.619 where: short stacking energy: -29.823 Base-Backbone interact. energy: -0.238 local terms energy: -60.757461 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -1.265 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: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -134.339282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.339282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.339282 (E_RNA) where: Base-Base interactions energy: -65.625 where: short stacking energy: -49.382 Base-Backbone interact. energy: 0.348 local terms energy: -69.061556 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -11.964 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -12.508 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: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -321.065155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.065155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.065155 (E_RNA) where: Base-Base interactions energy: -214.234 where: short stacking energy: -96.079 Base-Backbone interact. energy: -0.282 local terms energy: -106.549348 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -27.771 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: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -317.630271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.630271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.630271 (E_RNA) where: Base-Base interactions energy: -214.991 where: short stacking energy: -101.233 Base-Backbone interact. energy: -0.029 local terms energy: -102.610334 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -30.993 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: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -315.169567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.169567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.169567 (E_RNA) where: Base-Base interactions energy: -218.094 where: short stacking energy: -96.649 Base-Backbone interact. energy: -0.044 local terms energy: -97.031253 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -308.981150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.981150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.981150 (E_RNA) where: Base-Base interactions energy: -216.667 where: short stacking energy: -97.895 Base-Backbone interact. energy: -0.893 local terms energy: -91.421340 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -27.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -269.590573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.590573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.590573 (E_RNA) where: Base-Base interactions energy: -184.057 where: short stacking energy: -70.622 Base-Backbone interact. energy: 0.275 local terms energy: -85.807989 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -6.309 tors. eta vs tors. theta energy: -17.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -284.784341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.784341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.784341 (E_RNA) where: Base-Base interactions energy: -186.864 where: short stacking energy: -83.618 Base-Backbone interact. energy: -0.599 local terms energy: -97.321463 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -25.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -111.366027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.366027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.366027 (E_RNA) where: Base-Base interactions energy: -45.398 where: short stacking energy: -43.648 Base-Backbone interact. energy: -0.030 local terms energy: -65.938041 where: bonds (distance) C4'-P energy: -11.070 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -2.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -210.017055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.017055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.017055 (E_RNA) where: Base-Base interactions energy: -131.063 where: short stacking energy: -62.729 Base-Backbone interact. energy: -0.120 local terms energy: -78.834161 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -13.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -115.704367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.704367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.704367 (E_RNA) where: Base-Base interactions energy: -55.249 where: short stacking energy: -37.131 Base-Backbone interact. energy: 1.216 local terms energy: -61.671797 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -11.479 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: 2.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -94.437296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.437296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.437296 (E_RNA) where: Base-Base interactions energy: -34.680 where: short stacking energy: -34.680 Base-Backbone interact. energy: -0.278 local terms energy: -59.479266 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -3.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -335.713339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.713339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.713339 (E_RNA) where: Base-Base interactions energy: -225.895 where: short stacking energy: -103.100 Base-Backbone interact. energy: -0.182 local terms energy: -109.636810 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -315.195153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.195153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.195153 (E_RNA) where: Base-Base interactions energy: -209.185 where: short stacking energy: -93.796 Base-Backbone interact. energy: -0.000 local terms energy: -106.009271 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -29.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -314.588672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.588672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.588672 (E_RNA) where: Base-Base interactions energy: -212.590 where: short stacking energy: -98.143 Base-Backbone interact. energy: -1.351 local terms energy: -100.647344 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -13.905 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: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -300.781746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.781746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.781746 (E_RNA) where: Base-Base interactions energy: -200.440 where: short stacking energy: -91.901 Base-Backbone interact. energy: -0.531 local terms energy: -99.811252 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -12.465 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: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -295.036281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.036281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.036281 (E_RNA) where: Base-Base interactions energy: -200.089 where: short stacking energy: -82.369 Base-Backbone interact. energy: -0.724 local terms energy: -94.223668 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -23.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -262.302860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.302860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.302860 (E_RNA) where: Base-Base interactions energy: -168.459 where: short stacking energy: -67.205 Base-Backbone interact. energy: -0.102 local terms energy: -93.742317 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -23.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -235.554547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.554547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.554547 (E_RNA) where: Base-Base interactions energy: -142.002 where: short stacking energy: -66.532 Base-Backbone interact. energy: -0.252 local terms energy: -93.300409 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -111.027427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.027427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.027427 (E_RNA) where: Base-Base interactions energy: -37.868 where: short stacking energy: -36.241 Base-Backbone interact. energy: -0.266 local terms energy: -72.892573 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -8.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -105.181542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.181542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.181542 (E_RNA) where: Base-Base interactions energy: -43.598 where: short stacking energy: -41.487 Base-Backbone interact. energy: -0.078 local terms energy: -61.505619 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -5.289 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: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -93.402749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.402749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.402749 (E_RNA) where: Base-Base interactions energy: -39.979 where: short stacking energy: -36.300 Base-Backbone interact. energy: -0.220 local terms energy: -53.203603 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -7.971 flat angles P-C4'-P energy: -4.807 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: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -322.442801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.442801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.442801 (E_RNA) where: Base-Base interactions energy: -215.213 where: short stacking energy: -101.474 Base-Backbone interact. energy: -0.003 local terms energy: -107.226609 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -14.446 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: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -321.161520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.161520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.161520 (E_RNA) where: Base-Base interactions energy: -215.512 where: short stacking energy: -95.283 Base-Backbone interact. energy: -0.429 local terms energy: -105.220083 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -28.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -329.668465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.668465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.668465 (E_RNA) where: Base-Base interactions energy: -225.755 where: short stacking energy: -101.861 Base-Backbone interact. energy: -1.266 local terms energy: -102.647531 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -30.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -305.918479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.918479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.918479 (E_RNA) where: Base-Base interactions energy: -206.204 where: short stacking energy: -89.271 Base-Backbone interact. energy: -0.596 local terms energy: -99.119359 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -26.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -278.992343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.992343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.992343 (E_RNA) where: Base-Base interactions energy: -179.194 where: short stacking energy: -89.768 Base-Backbone interact. energy: -0.044 local terms energy: -99.754834 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -29.010 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: 297 Temperature: 1.150000 Total energy: -245.014741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.014741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.014741 (E_RNA) where: Base-Base interactions energy: -161.784 where: short stacking energy: -69.549 Base-Backbone interact. energy: 1.047 local terms energy: -84.278195 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -20.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -256.301071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.301071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.301071 (E_RNA) where: Base-Base interactions energy: -166.802 where: short stacking energy: -75.530 Base-Backbone interact. energy: -0.253 local terms energy: -89.245514 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -119.249619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.249619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.249619 (E_RNA) where: Base-Base interactions energy: -47.218 where: short stacking energy: -39.120 Base-Backbone interact. energy: -0.221 local terms energy: -71.810491 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -8.957 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: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -104.869803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.869803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.869803 (E_RNA) where: Base-Base interactions energy: -35.853 where: short stacking energy: -35.853 Base-Backbone interact. energy: -0.168 local terms energy: -68.849009 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -12.747 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: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -110.090211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.090211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.090211 (E_RNA) where: Base-Base interactions energy: -44.340 where: short stacking energy: -40.602 Base-Backbone interact. energy: -0.021 local terms energy: -65.729618 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -5.855 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: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -331.970994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.970994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.970994 (E_RNA) where: Base-Base interactions energy: -219.907 where: short stacking energy: -104.132 Base-Backbone interact. energy: -0.558 local terms energy: -111.505458 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -312.784668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.784668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.784668 (E_RNA) where: Base-Base interactions energy: -204.009 where: short stacking energy: -94.230 Base-Backbone interact. energy: -0.287 local terms energy: -108.489229 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -315.056344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.056344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.056344 (E_RNA) where: Base-Base interactions energy: -209.466 where: short stacking energy: -89.371 Base-Backbone interact. energy: -0.704 local terms energy: -104.885780 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -27.960 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: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -308.753090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.753090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.753090 (E_RNA) where: Base-Base interactions energy: -209.577 where: short stacking energy: -96.485 Base-Backbone interact. energy: 1.239 local terms energy: -100.414925 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -278.563570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.563570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.563570 (E_RNA) where: Base-Base interactions energy: -187.615 where: short stacking energy: -77.400 Base-Backbone interact. energy: 0.042 local terms energy: -90.990472 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -254.380629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.380629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.380629 (E_RNA) where: Base-Base interactions energy: -163.883 where: short stacking energy: -72.509 Base-Backbone interact. energy: -0.034 local terms energy: -90.463542 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -23.059 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: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -230.286960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.286960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.286960 (E_RNA) where: Base-Base interactions energy: -152.925 where: short stacking energy: -73.735 Base-Backbone interact. energy: 1.476 local terms energy: -78.838279 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -9.374 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -23.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -96.112209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.112209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.112209 (E_RNA) where: Base-Base interactions energy: -33.043 where: short stacking energy: -33.043 Base-Backbone interact. energy: -0.241 local terms energy: -62.828233 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -11.422 flat angles P-C4'-P energy: -6.792 tors. eta vs tors. theta energy: -5.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -96.157831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.157831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.157831 (E_RNA) where: Base-Base interactions energy: -32.159 where: short stacking energy: -30.993 Base-Backbone interact. energy: 0.349 local terms energy: -64.348200 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -12.156 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -6.984 tors. eta vs tors. theta energy: -7.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -94.142538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.142538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.142538 (E_RNA) where: Base-Base interactions energy: -32.589 where: short stacking energy: -27.717 Base-Backbone interact. energy: -0.034 local terms energy: -61.520056 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: -4.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -330.029441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.029441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.029441 (E_RNA) where: Base-Base interactions energy: -219.336 where: short stacking energy: -99.774 Base-Backbone interact. energy: -0.237 local terms energy: -110.456820 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -32.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -325.882501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.882501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.882501 (E_RNA) where: Base-Base interactions energy: -219.600 where: short stacking energy: -99.428 Base-Backbone interact. energy: -0.369 local terms energy: -105.913205 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -29.878 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: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -310.989697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.989697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.989697 (E_RNA) where: Base-Base interactions energy: -209.365 where: short stacking energy: -91.247 Base-Backbone interact. energy: -0.711 local terms energy: -100.913765 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -27.266 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: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -309.064073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.064073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.064073 (E_RNA) where: Base-Base interactions energy: -213.277 where: short stacking energy: -98.476 Base-Backbone interact. energy: -0.008 local terms energy: -95.779167 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -27.529 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: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -274.368742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.368742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.368742 (E_RNA) where: Base-Base interactions energy: -190.967 where: short stacking energy: -78.465 Base-Backbone interact. energy: -0.742 local terms energy: -82.659816 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -12.277 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -22.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -247.953622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.953622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.953622 (E_RNA) where: Base-Base interactions energy: -165.944 where: short stacking energy: -74.281 Base-Backbone interact. energy: -0.266 local terms energy: -81.744043 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -16.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -184.652962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.652962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.652962 (E_RNA) where: Base-Base interactions energy: -110.170 where: short stacking energy: -65.942 Base-Backbone interact. energy: -0.153 local terms energy: -74.329944 where: bonds (distance) C4'-P energy: -10.923 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -15.609 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: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -106.286607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.286607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.286607 (E_RNA) where: Base-Base interactions energy: -48.759 where: short stacking energy: -34.310 Base-Backbone interact. energy: 0.361 local terms energy: -57.888122 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -1.494 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: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -96.090125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.090125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.090125 (E_RNA) where: Base-Base interactions energy: -33.061 where: short stacking energy: -28.258 Base-Backbone interact. energy: 2.955 local terms energy: -65.984355 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -11.925 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: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -95.012636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.012636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.012636 (E_RNA) where: Base-Base interactions energy: -34.523 where: short stacking energy: -27.039 Base-Backbone interact. energy: -0.157 local terms energy: -60.333101 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -12.174 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: 0.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -326.629295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.629295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.629295 (E_RNA) where: Base-Base interactions energy: -216.962 where: short stacking energy: -101.316 Base-Backbone interact. energy: -2.619 local terms energy: -107.048921 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -14.179 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: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -323.118061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.118061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.118061 (E_RNA) where: Base-Base interactions energy: -221.377 where: short stacking energy: -103.888 Base-Backbone interact. energy: -0.331 local terms energy: -101.410074 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -31.817 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: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -313.762251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.762251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.762251 (E_RNA) where: Base-Base interactions energy: -208.665 where: short stacking energy: -98.303 Base-Backbone interact. energy: -0.414 local terms energy: -104.683363 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -315.712445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.712445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.712445 (E_RNA) where: Base-Base interactions energy: -213.076 where: short stacking energy: -96.857 Base-Backbone interact. energy: -0.742 local terms energy: -101.893967 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -29.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -282.883810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.883810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.883810 (E_RNA) where: Base-Base interactions energy: -190.571 where: short stacking energy: -81.236 Base-Backbone interact. energy: -1.380 local terms energy: -90.933347 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -11.780 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: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -239.405964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.405964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.405964 (E_RNA) where: Base-Base interactions energy: -159.391 where: short stacking energy: -62.794 Base-Backbone interact. energy: -0.150 local terms energy: -79.864195 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -14.976 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: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -174.839436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.839436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.839436 (E_RNA) where: Base-Base interactions energy: -105.203 where: short stacking energy: -41.028 Base-Backbone interact. energy: -0.114 local terms energy: -69.522348 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -4.324 tors. eta vs tors. theta energy: -9.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -114.454163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.454163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.454163 (E_RNA) where: Base-Base interactions energy: -45.222 where: short stacking energy: -40.840 Base-Backbone interact. energy: -0.090 local terms energy: -69.141694 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -12.044 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -8.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -97.915776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.915776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.915776 (E_RNA) where: Base-Base interactions energy: -38.767 where: short stacking energy: -30.895 Base-Backbone interact. energy: 0.310 local terms energy: -59.459037 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: -1.153 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: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -93.923959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.923959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.923959 (E_RNA) where: Base-Base interactions energy: -29.839 where: short stacking energy: -22.298 Base-Backbone interact. energy: -0.058 local terms energy: -64.027250 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -12.732 flat angles P-C4'-P energy: -12.736 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: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -318.463969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.463969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.463969 (E_RNA) where: Base-Base interactions energy: -214.550 where: short stacking energy: -90.214 Base-Backbone interact. energy: -0.170 local terms energy: -103.743755 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -316.631669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.631669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.631669 (E_RNA) where: Base-Base interactions energy: -214.107 where: short stacking energy: -88.653 Base-Backbone interact. energy: -0.819 local terms energy: -101.705427 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -28.356 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: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -314.624511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.624511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.624511 (E_RNA) where: Base-Base interactions energy: -213.294 where: short stacking energy: -95.565 Base-Backbone interact. energy: -0.044 local terms energy: -101.286004 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -29.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -307.521396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.521396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.521396 (E_RNA) where: Base-Base interactions energy: -205.278 where: short stacking energy: -93.782 Base-Backbone interact. energy: -0.100 local terms energy: -102.143379 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -29.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -277.441957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.441957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.441957 (E_RNA) where: Base-Base interactions energy: -185.438 where: short stacking energy: -78.588 Base-Backbone interact. energy: -1.449 local terms energy: -90.555267 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -247.518950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.518950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.518950 (E_RNA) where: Base-Base interactions energy: -165.540 where: short stacking energy: -65.117 Base-Backbone interact. energy: -0.919 local terms energy: -81.060153 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -6.005 tors. eta vs tors. theta energy: -17.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -173.309540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.309540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.309540 (E_RNA) where: Base-Base interactions energy: -100.010 where: short stacking energy: -59.068 Base-Backbone interact. energy: -0.556 local terms energy: -72.744243 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -10.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -102.399635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.399635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.399635 (E_RNA) where: Base-Base interactions energy: -37.231 where: short stacking energy: -36.134 Base-Backbone interact. energy: 1.103 local terms energy: -66.270756 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -2.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -96.010100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.010100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.010100 (E_RNA) where: Base-Base interactions energy: -35.066 where: short stacking energy: -23.070 Base-Backbone interact. energy: -0.428 local terms energy: -60.515272 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -6.156 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: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -100.359995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.359995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.359995 (E_RNA) where: Base-Base interactions energy: -48.859 where: short stacking energy: -39.798 Base-Backbone interact. energy: -0.577 local terms energy: -50.924007 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -6.753 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -2.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -330.690728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.690728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.690728 (E_RNA) where: Base-Base interactions energy: -225.121 where: short stacking energy: -98.512 Base-Backbone interact. energy: -2.176 local terms energy: -103.393971 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -28.635 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: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -312.317536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.317536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.317536 (E_RNA) where: Base-Base interactions energy: -210.382 where: short stacking energy: -93.482 Base-Backbone interact. energy: -0.523 local terms energy: -101.412033 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -29.084 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: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -314.018482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.018482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.018482 (E_RNA) where: Base-Base interactions energy: -214.497 where: short stacking energy: -92.490 Base-Backbone interact. energy: -0.002 local terms energy: -99.519441 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -30.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -306.056257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.056257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.056257 (E_RNA) where: Base-Base interactions energy: -206.769 where: short stacking energy: -93.496 Base-Backbone interact. energy: -1.373 local terms energy: -97.913825 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -28.151 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: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -278.984240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.984240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.984240 (E_RNA) where: Base-Base interactions energy: -191.350 where: short stacking energy: -69.977 Base-Backbone interact. energy: -0.290 local terms energy: -87.344851 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -20.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -269.938029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.938029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.938029 (E_RNA) where: Base-Base interactions energy: -176.634 where: short stacking energy: -75.140 Base-Backbone interact. energy: -0.098 local terms energy: -93.206269 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -22.855 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: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -186.105776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.105776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.105776 (E_RNA) where: Base-Base interactions energy: -110.891 where: short stacking energy: -63.026 Base-Backbone interact. energy: -1.114 local terms energy: -74.100369 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -12.175 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -14.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -103.532372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.532372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.532372 (E_RNA) where: Base-Base interactions energy: -38.560 where: short stacking energy: -25.299 Base-Backbone interact. energy: -0.126 local terms energy: -64.846265 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: 0.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -112.350435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.350435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.350435 (E_RNA) where: Base-Base interactions energy: -46.329 where: short stacking energy: -31.429 Base-Backbone interact. energy: -1.330 local terms energy: -64.691325 where: bonds (distance) C4'-P energy: -11.162 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -13.540 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: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -98.117071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.117071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.117071 (E_RNA) where: Base-Base interactions energy: -27.108 where: short stacking energy: -26.760 Base-Backbone interact. energy: -0.105 local terms energy: -70.904465 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -8.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -321.167932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.167932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.167932 (E_RNA) where: Base-Base interactions energy: -219.736 where: short stacking energy: -100.590 Base-Backbone interact. energy: -0.002 local terms energy: -101.428971 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -29.255 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: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -320.750774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.750774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.750774 (E_RNA) where: Base-Base interactions energy: -219.293 where: short stacking energy: -99.938 Base-Backbone interact. energy: -0.240 local terms energy: -101.217519 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -30.230 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: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -320.786164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.786164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.786164 (E_RNA) where: Base-Base interactions energy: -217.014 where: short stacking energy: -98.477 Base-Backbone interact. energy: -0.317 local terms energy: -103.455255 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -28.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -288.141185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.141185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.141185 (E_RNA) where: Base-Base interactions energy: -203.051 where: short stacking energy: -82.870 Base-Backbone interact. energy: 2.251 local terms energy: -87.340713 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -22.297 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: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -298.461150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.461150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.461150 (E_RNA) where: Base-Base interactions energy: -202.319 where: short stacking energy: -83.122 Base-Backbone interact. energy: -0.054 local terms energy: -96.087525 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -25.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -275.058744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.058744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.058744 (E_RNA) where: Base-Base interactions energy: -188.189 where: short stacking energy: -72.552 Base-Backbone interact. energy: 0.131 local terms energy: -87.000794 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -20.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -170.971746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.971746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.971746 (E_RNA) where: Base-Base interactions energy: -96.666 where: short stacking energy: -53.848 Base-Backbone interact. energy: 0.984 local terms energy: -75.289773 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -13.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -107.645439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.645439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.645439 (E_RNA) where: Base-Base interactions energy: -35.487 where: short stacking energy: -34.844 Base-Backbone interact. energy: -0.130 local terms energy: -72.028022 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -4.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -105.296062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.296062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.296062 (E_RNA) where: Base-Base interactions energy: -47.563 where: short stacking energy: -32.426 Base-Backbone interact. energy: -0.378 local terms energy: -57.354961 where: bonds (distance) C4'-P energy: -11.371 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -12.745 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -5.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -96.435253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.435253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.435253 (E_RNA) where: Base-Base interactions energy: -31.309 where: short stacking energy: -30.757 Base-Backbone interact. energy: -1.115 local terms energy: -64.011292 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -3.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -326.500096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.500096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.500096 (E_RNA) where: Base-Base interactions energy: -219.749 where: short stacking energy: -99.427 Base-Backbone interact. energy: -0.281 local terms energy: -106.470459 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -28.079 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: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -325.413609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.413609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.413609 (E_RNA) where: Base-Base interactions energy: -224.888 where: short stacking energy: -101.247 Base-Backbone interact. energy: -0.325 local terms energy: -100.200124 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -32.391 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: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -303.119040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.119040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.119040 (E_RNA) where: Base-Base interactions energy: -204.956 where: short stacking energy: -79.335 Base-Backbone interact. energy: -1.395 local terms energy: -96.768395 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -23.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -313.680623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.680623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.680623 (E_RNA) where: Base-Base interactions energy: -210.768 where: short stacking energy: -94.262 Base-Backbone interact. energy: -1.189 local terms energy: -101.723556 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -15.086 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: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -301.282520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.282520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.282520 (E_RNA) where: Base-Base interactions energy: -202.905 where: short stacking energy: -90.568 Base-Backbone interact. energy: -0.131 local terms energy: -98.247226 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -263.178727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.178727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.178727 (E_RNA) where: Base-Base interactions energy: -178.952 where: short stacking energy: -64.035 Base-Backbone interact. energy: -0.717 local terms energy: -83.509729 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -13.676 flat angles P-C4'-P energy: -8.823 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: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -172.988136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.988136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.988136 (E_RNA) where: Base-Base interactions energy: -95.769 where: short stacking energy: -58.954 Base-Backbone interact. energy: 2.089 local terms energy: -79.308263 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -12.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -110.160297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.160297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.160297 (E_RNA) where: Base-Base interactions energy: -48.015 where: short stacking energy: -37.479 Base-Backbone interact. energy: -0.133 local terms energy: -62.012014 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -12.567 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -7.909 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: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -95.550453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.550453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.550453 (E_RNA) where: Base-Base interactions energy: -36.792 where: short stacking energy: -29.120 Base-Backbone interact. energy: -0.432 local terms energy: -58.326498 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -0.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -89.555427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.555427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.555427 (E_RNA) where: Base-Base interactions energy: -33.253 where: short stacking energy: -19.461 Base-Backbone interact. energy: -0.587 local terms energy: -55.716005 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: 6.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -323.990039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.990039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.990039 (E_RNA) where: Base-Base interactions energy: -218.460 where: short stacking energy: -101.230 Base-Backbone interact. energy: -0.511 local terms energy: -105.018939 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -27.725 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: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -318.662625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.662625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.662625 (E_RNA) where: Base-Base interactions energy: -212.175 where: short stacking energy: -95.236 Base-Backbone interact. energy: -1.077 local terms energy: -105.410106 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -29.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -289.741301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.741301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.741301 (E_RNA) where: Base-Base interactions energy: -188.988 where: short stacking energy: -87.280 Base-Backbone interact. energy: -0.001 local terms energy: -100.752821 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -24.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -312.076764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.076764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.076764 (E_RNA) where: Base-Base interactions energy: -209.458 where: short stacking energy: -89.369 Base-Backbone interact. energy: -0.011 local terms energy: -102.607639 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -285.561615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.561615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.561615 (E_RNA) where: Base-Base interactions energy: -186.341 where: short stacking energy: -82.401 Base-Backbone interact. energy: -0.027 local terms energy: -99.193693 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -257.838100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.838100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.838100 (E_RNA) where: Base-Base interactions energy: -178.226 where: short stacking energy: -71.678 Base-Backbone interact. energy: -0.094 local terms energy: -79.518130 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -17.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -170.380914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.380914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.380914 (E_RNA) where: Base-Base interactions energy: -111.685 where: short stacking energy: -48.054 Base-Backbone interact. energy: 0.204 local terms energy: -58.900615 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -10.658 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -5.092 tors. eta vs tors. theta energy: -6.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -95.508021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.508021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.508021 (E_RNA) where: Base-Base interactions energy: -26.408 where: short stacking energy: -20.813 Base-Backbone interact. energy: -0.316 local terms energy: -68.783494 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: 0.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -102.754637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.754637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.754637 (E_RNA) where: Base-Base interactions energy: -38.745 where: short stacking energy: -35.412 Base-Backbone interact. energy: -0.032 local terms energy: -63.977739 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -11.561 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: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -87.642198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.642198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.642198 (E_RNA) where: Base-Base interactions energy: -26.267 where: short stacking energy: -26.267 Base-Backbone interact. energy: 1.889 local terms energy: -63.263789 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: 1.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -318.769392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.769392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.769392 (E_RNA) where: Base-Base interactions energy: -208.763 where: short stacking energy: -90.155 Base-Backbone interact. energy: -0.909 local terms energy: -109.097686 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -27.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -322.923699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.923699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.923699 (E_RNA) where: Base-Base interactions energy: -216.717 where: short stacking energy: -99.461 Base-Backbone interact. energy: -1.691 local terms energy: -104.515754 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -28.725 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: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -305.375723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.375723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.375723 (E_RNA) where: Base-Base interactions energy: -204.411 where: short stacking energy: -91.434 Base-Backbone interact. energy: -0.115 local terms energy: -100.849418 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -289.428139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.428139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.428139 (E_RNA) where: Base-Base interactions energy: -194.509 where: short stacking energy: -79.521 Base-Backbone interact. energy: -0.757 local terms energy: -94.162638 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -23.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -301.897279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.897279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.897279 (E_RNA) where: Base-Base interactions energy: -206.047 where: short stacking energy: -90.532 Base-Backbone interact. energy: -0.540 local terms energy: -95.310588 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -26.432 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: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -257.418594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.418594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.418594 (E_RNA) where: Base-Base interactions energy: -176.785 where: short stacking energy: -80.536 Base-Backbone interact. energy: -0.175 local terms energy: -80.458696 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -12.303 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -20.886 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: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -153.814691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.814691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.814691 (E_RNA) where: Base-Base interactions energy: -93.936 where: short stacking energy: -48.376 Base-Backbone interact. energy: -0.787 local terms energy: -59.091721 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -6.703 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -6.644 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: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -113.865208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.865208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.865208 (E_RNA) where: Base-Base interactions energy: -43.643 where: short stacking energy: -26.309 Base-Backbone interact. energy: -0.305 local terms energy: -69.917877 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -2.994 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: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -97.547646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.547646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.547646 (E_RNA) where: Base-Base interactions energy: -34.573 where: short stacking energy: -34.573 Base-Backbone interact. energy: -0.184 local terms energy: -62.791572 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -6.520 tors. eta vs tors. theta energy: -1.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -94.118511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.118511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.118511 (E_RNA) where: Base-Base interactions energy: -39.016 where: short stacking energy: -31.818 Base-Backbone interact. energy: -0.254 local terms energy: -54.847988 where: bonds (distance) C4'-P energy: -7.366 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -5.292 tors. eta vs tors. theta energy: -7.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -324.698212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.698212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.698212 (E_RNA) where: Base-Base interactions energy: -220.480 where: short stacking energy: -93.361 Base-Backbone interact. energy: -0.313 local terms energy: -103.905241 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -30.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -321.318437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.318437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.318437 (E_RNA) where: Base-Base interactions energy: -214.095 where: short stacking energy: -93.906 Base-Backbone interact. energy: 0.655 local terms energy: -107.878416 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -28.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -298.327110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.327110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.327110 (E_RNA) where: Base-Base interactions energy: -200.695 where: short stacking energy: -85.161 Base-Backbone interact. energy: -0.637 local terms energy: -96.995134 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -24.041 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: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -310.232649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.232649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.232649 (E_RNA) where: Base-Base interactions energy: -215.868 where: short stacking energy: -95.591 Base-Backbone interact. energy: -0.051 local terms energy: -94.313639 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -28.286 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: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -273.029675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.029675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.029675 (E_RNA) where: Base-Base interactions energy: -187.460 where: short stacking energy: -82.003 Base-Backbone interact. energy: 1.870 local terms energy: -87.439182 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -19.899 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: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -273.795787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.795787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.795787 (E_RNA) where: Base-Base interactions energy: -189.404 where: short stacking energy: -78.308 Base-Backbone interact. energy: 0.272 local terms energy: -84.663888 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -20.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -121.023575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.023575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.023575 (E_RNA) where: Base-Base interactions energy: -62.472 where: short stacking energy: -48.124 Base-Backbone interact. energy: 1.385 local terms energy: -59.937269 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -5.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -103.154649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.154649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.154649 (E_RNA) where: Base-Base interactions energy: -38.485 where: short stacking energy: -33.887 Base-Backbone interact. energy: 0.574 local terms energy: -65.243494 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -2.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -108.167348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.167348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.167348 (E_RNA) where: Base-Base interactions energy: -43.528 where: short stacking energy: -39.626 Base-Backbone interact. energy: -0.612 local terms energy: -64.027360 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -2.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -98.667146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.667146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.667146 (E_RNA) where: Base-Base interactions energy: -44.024 where: short stacking energy: -23.851 Base-Backbone interact. energy: -1.681 local terms energy: -52.961855 where: bonds (distance) C4'-P energy: -11.775 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -3.229 tors. eta vs tors. theta energy: -0.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -325.282572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.282572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.282572 (E_RNA) where: Base-Base interactions energy: -217.466 where: short stacking energy: -102.471 Base-Backbone interact. energy: -1.845 local terms energy: -105.971975 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -30.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -315.469321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.469321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.469321 (E_RNA) where: Base-Base interactions energy: -204.487 where: short stacking energy: -89.760 Base-Backbone interact. energy: -0.345 local terms energy: -110.637146 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -28.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -313.352684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.352684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.352684 (E_RNA) where: Base-Base interactions energy: -211.683 where: short stacking energy: -94.039 Base-Backbone interact. energy: -0.200 local terms energy: -101.470000 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -26.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -307.159307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.159307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.159307 (E_RNA) where: Base-Base interactions energy: -207.338 where: short stacking energy: -93.853 Base-Backbone interact. energy: -0.870 local terms energy: -98.951701 where: bonds (distance) C4'-P energy: -9.667 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -31.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -270.445540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.445540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.445540 (E_RNA) where: Base-Base interactions energy: -174.185 where: short stacking energy: -63.843 Base-Backbone interact. energy: -0.195 local terms energy: -96.065747 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -20.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -258.270562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.270562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.270562 (E_RNA) where: Base-Base interactions energy: -177.571 where: short stacking energy: -67.214 Base-Backbone interact. energy: 0.095 local terms energy: -80.794766 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -15.768 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: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -130.093963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.093963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.093963 (E_RNA) where: Base-Base interactions energy: -63.417 where: short stacking energy: -37.524 Base-Backbone interact. energy: -0.467 local terms energy: -66.210187 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -0.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -166.327669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.327669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.327669 (E_RNA) where: Base-Base interactions energy: -96.035 where: short stacking energy: -45.694 Base-Backbone interact. energy: -0.172 local terms energy: -70.121170 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -4.799 tors. eta vs tors. theta energy: -6.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -97.822552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.822552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.822552 (E_RNA) where: Base-Base interactions energy: -34.874 where: short stacking energy: -32.007 Base-Backbone interact. energy: -0.329 local terms energy: -62.619289 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: 0.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -92.350717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.350717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.350717 (E_RNA) where: Base-Base interactions energy: -36.233 where: short stacking energy: -37.033 Base-Backbone interact. energy: -0.059 local terms energy: -56.058476 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -4.207 tors. eta vs tors. theta energy: -3.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -330.346275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.346275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.346275 (E_RNA) where: Base-Base interactions energy: -220.677 where: short stacking energy: -97.330 Base-Backbone interact. energy: -0.767 local terms energy: -108.902487 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -30.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -323.923060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.923060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.923060 (E_RNA) where: Base-Base interactions energy: -216.281 where: short stacking energy: -98.873 Base-Backbone interact. energy: -0.960 local terms energy: -106.682229 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -30.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -317.998489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.998489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.998489 (E_RNA) where: Base-Base interactions energy: -217.368 where: short stacking energy: -96.408 Base-Backbone interact. energy: -0.005 local terms energy: -100.626076 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -30.362 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: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -289.977304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.977304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.977304 (E_RNA) where: Base-Base interactions energy: -198.192 where: short stacking energy: -74.807 Base-Backbone interact. energy: -0.116 local terms energy: -91.669685 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -301.232573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.232573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.232573 (E_RNA) where: Base-Base interactions energy: -206.645 where: short stacking energy: -100.486 Base-Backbone interact. energy: -0.000 local terms energy: -94.586933 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -12.190 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: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -275.960835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.960835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.960835 (E_RNA) where: Base-Base interactions energy: -182.145 where: short stacking energy: -80.403 Base-Backbone interact. energy: -0.131 local terms energy: -93.684969 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -22.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -137.378278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.378278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.378278 (E_RNA) where: Base-Base interactions energy: -74.206 where: short stacking energy: -48.189 Base-Backbone interact. energy: -0.559 local terms energy: -62.613653 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -7.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -104.599605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.599605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.599605 (E_RNA) where: Base-Base interactions energy: -41.597 where: short stacking energy: -30.051 Base-Backbone interact. energy: -0.238 local terms energy: -62.764910 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -5.903 tors. eta vs tors. theta energy: 1.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -183.511587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.511587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.511587 (E_RNA) where: Base-Base interactions energy: -115.255 where: short stacking energy: -59.089 Base-Backbone interact. energy: -0.917 local terms energy: -67.338831 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -8.750 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -17.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -88.995023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.995023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.995023 (E_RNA) where: Base-Base interactions energy: -31.792 where: short stacking energy: -31.085 Base-Backbone interact. energy: -0.188 local terms energy: -57.015121 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -10.306 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: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -317.382445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.382445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.382445 (E_RNA) where: Base-Base interactions energy: -214.731 where: short stacking energy: -98.099 Base-Backbone interact. energy: -1.042 local terms energy: -101.609351 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -28.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -325.622758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.622758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.622758 (E_RNA) where: Base-Base interactions energy: -224.696 where: short stacking energy: -97.806 Base-Backbone interact. energy: -0.420 local terms energy: -100.506992 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -30.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -306.318111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.318111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.318111 (E_RNA) where: Base-Base interactions energy: -211.542 where: short stacking energy: -88.433 Base-Backbone interact. energy: -1.329 local terms energy: -93.447204 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -316.514741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.514741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.514741 (E_RNA) where: Base-Base interactions energy: -213.438 where: short stacking energy: -92.544 Base-Backbone interact. energy: -0.004 local terms energy: -103.073255 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -12.879 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: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -297.585823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.585823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.585823 (E_RNA) where: Base-Base interactions energy: -197.076 where: short stacking energy: -93.851 Base-Backbone interact. energy: -0.797 local terms energy: -99.712869 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -26.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -261.454009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.454009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.454009 (E_RNA) where: Base-Base interactions energy: -166.898 where: short stacking energy: -78.739 Base-Backbone interact. energy: -0.091 local terms energy: -94.465519 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -22.159 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: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -112.814570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.814570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.814570 (E_RNA) where: Base-Base interactions energy: -43.912 where: short stacking energy: -38.797 Base-Backbone interact. energy: 0.033 local terms energy: -68.935586 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -1.197 tors. eta vs tors. theta energy: -3.850 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: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -120.354418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.354418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.354418 (E_RNA) where: Base-Base interactions energy: -48.484 where: short stacking energy: -39.059 Base-Backbone interact. energy: -0.043 local terms energy: -71.828018 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -8.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -239.580560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.580560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.580560 (E_RNA) where: Base-Base interactions energy: -154.733 where: short stacking energy: -73.735 Base-Backbone interact. energy: -0.007 local terms energy: -84.840237 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -21.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -94.486453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.486453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.486453 (E_RNA) where: Base-Base interactions energy: -30.825 where: short stacking energy: -30.825 Base-Backbone interact. energy: -0.899 local terms energy: -62.762869 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: 1.774 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: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -331.788231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.788231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.788231 (E_RNA) where: Base-Base interactions energy: -222.157 where: short stacking energy: -103.648 Base-Backbone interact. energy: -0.002 local terms energy: -109.629254 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -31.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -305.320960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.320960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.320960 (E_RNA) where: Base-Base interactions energy: -204.514 where: short stacking energy: -86.252 Base-Backbone interact. energy: -0.001 local terms energy: -100.806800 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -26.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -311.519406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.519406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.519406 (E_RNA) where: Base-Base interactions energy: -207.190 where: short stacking energy: -92.996 Base-Backbone interact. energy: -0.628 local terms energy: -103.701985 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -25.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -310.673936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.673936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.673936 (E_RNA) where: Base-Base interactions energy: -199.443 where: short stacking energy: -84.481 Base-Backbone interact. energy: -0.005 local terms energy: -111.226261 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -16.859 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: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -313.228846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.228846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.228846 (E_RNA) where: Base-Base interactions energy: -203.021 where: short stacking energy: -98.138 Base-Backbone interact. energy: -0.280 local terms energy: -109.928410 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -28.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -268.667625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.667625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.667625 (E_RNA) where: Base-Base interactions energy: -181.266 where: short stacking energy: -73.260 Base-Backbone interact. energy: -0.255 local terms energy: -87.146640 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -21.428 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: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -129.533933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.533933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.533933 (E_RNA) where: Base-Base interactions energy: -59.889 where: short stacking energy: -41.765 Base-Backbone interact. energy: -0.149 local terms energy: -69.495596 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -4.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -261.877294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.877294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.877294 (E_RNA) where: Base-Base interactions energy: -191.441 where: short stacking energy: -68.169 Base-Backbone interact. energy: -0.067 local terms energy: -70.368886 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -9.145 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -21.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -100.456115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.456115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.456115 (E_RNA) where: Base-Base interactions energy: -31.049 where: short stacking energy: -26.376 Base-Backbone interact. energy: -2.091 local terms energy: -67.315789 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -1.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -98.474568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.474568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.474568 (E_RNA) where: Base-Base interactions energy: -33.413 where: short stacking energy: -31.006 Base-Backbone interact. energy: 0.278 local terms energy: -65.339420 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -6.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -329.445646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.445646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.445646 (E_RNA) where: Base-Base interactions energy: -220.083 where: short stacking energy: -96.714 Base-Backbone interact. energy: -0.304 local terms energy: -109.058864 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -29.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -298.767330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.767330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.767330 (E_RNA) where: Base-Base interactions energy: -199.263 where: short stacking energy: -81.656 Base-Backbone interact. energy: -0.509 local terms energy: -98.996051 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -26.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -315.925010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.925010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.925010 (E_RNA) where: Base-Base interactions energy: -220.626 where: short stacking energy: -97.402 Base-Backbone interact. energy: -0.163 local terms energy: -95.135901 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -28.757 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: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -320.398437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.398437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.398437 (E_RNA) where: Base-Base interactions energy: -214.891 where: short stacking energy: -99.529 Base-Backbone interact. energy: -0.001 local terms energy: -105.506630 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -31.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -276.797541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.797541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.797541 (E_RNA) where: Base-Base interactions energy: -190.589 where: short stacking energy: -79.893 Base-Backbone interact. energy: 0.946 local terms energy: -87.153811 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -22.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -287.185969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.185969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.185969 (E_RNA) where: Base-Base interactions energy: -194.404 where: short stacking energy: -89.670 Base-Backbone interact. energy: -0.254 local terms energy: -92.527372 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -19.392 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: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -264.403518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.403518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.403518 (E_RNA) where: Base-Base interactions energy: -177.171 where: short stacking energy: -69.677 Base-Backbone interact. energy: -0.137 local terms energy: -87.094918 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -21.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -120.795884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.795884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.795884 (E_RNA) where: Base-Base interactions energy: -52.251 where: short stacking energy: -39.291 Base-Backbone interact. energy: -0.223 local terms energy: -68.321969 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -13.203 flat angles P-C4'-P energy: -6.794 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: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -100.113062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.113062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.113062 (E_RNA) where: Base-Base interactions energy: -40.814 where: short stacking energy: -33.504 Base-Backbone interact. energy: -0.146 local terms energy: -59.153434 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -0.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -99.599543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.599543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.599543 (E_RNA) where: Base-Base interactions energy: -45.881 where: short stacking energy: -26.290 Base-Backbone interact. energy: -1.149 local terms energy: -52.568883 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -11.778 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: 1.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -322.875249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.875249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.875249 (E_RNA) where: Base-Base interactions energy: -215.029 where: short stacking energy: -100.232 Base-Backbone interact. energy: -0.165 local terms energy: -107.680969 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -28.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -315.649452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.649452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.649452 (E_RNA) where: Base-Base interactions energy: -210.415 where: short stacking energy: -97.415 Base-Backbone interact. energy: -0.470 local terms energy: -104.764415 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -27.745 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: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -296.204851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.204851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.204851 (E_RNA) where: Base-Base interactions energy: -193.256 where: short stacking energy: -68.943 Base-Backbone interact. energy: -0.472 local terms energy: -102.477208 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -23.519 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: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -316.204700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.204700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.204700 (E_RNA) where: Base-Base interactions energy: -216.216 where: short stacking energy: -93.784 Base-Backbone interact. energy: -0.588 local terms energy: -99.401254 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -29.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -277.833437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.833437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.833437 (E_RNA) where: Base-Base interactions energy: -186.445 where: short stacking energy: -80.800 Base-Backbone interact. energy: 0.318 local terms energy: -91.705844 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -25.363 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: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -295.671331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.671331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.671331 (E_RNA) where: Base-Base interactions energy: -198.273 where: short stacking energy: -95.358 Base-Backbone interact. energy: -0.007 local terms energy: -97.391250 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -29.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -268.267102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.267102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.267102 (E_RNA) where: Base-Base interactions energy: -180.565 where: short stacking energy: -79.484 Base-Backbone interact. energy: -0.508 local terms energy: -87.193973 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -19.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -111.722997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.722997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.722997 (E_RNA) where: Base-Base interactions energy: -49.801 where: short stacking energy: -37.470 Base-Backbone interact. energy: -0.250 local terms energy: -61.671356 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -5.321 tors. eta vs tors. theta energy: 0.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -103.431053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.431053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.431053 (E_RNA) where: Base-Base interactions energy: -45.689 where: short stacking energy: -32.727 Base-Backbone interact. energy: -0.175 local terms energy: -57.566391 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -10.128 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: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -99.113634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.113634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.113634 (E_RNA) where: Base-Base interactions energy: -39.783 where: short stacking energy: -30.670 Base-Backbone interact. energy: -0.242 local terms energy: -59.088151 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -10.974 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -4.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -330.837881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.837881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.837881 (E_RNA) where: Base-Base interactions energy: -222.584 where: short stacking energy: -104.425 Base-Backbone interact. energy: -2.074 local terms energy: -106.180243 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -28.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -320.671048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.671048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.671048 (E_RNA) where: Base-Base interactions energy: -216.181 where: short stacking energy: -98.195 Base-Backbone interact. energy: -0.392 local terms energy: -104.097990 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -320.617574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.617574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.617574 (E_RNA) where: Base-Base interactions energy: -213.651 where: short stacking energy: -85.089 Base-Backbone interact. energy: -0.001 local terms energy: -106.965769 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -28.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -293.478086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.478086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.478086 (E_RNA) where: Base-Base interactions energy: -196.738 where: short stacking energy: -85.707 Base-Backbone interact. energy: -0.007 local terms energy: -96.732851 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -23.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -299.839990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.839990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.839990 (E_RNA) where: Base-Base interactions energy: -207.812 where: short stacking energy: -93.525 Base-Backbone interact. energy: -0.008 local terms energy: -92.020172 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -26.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -265.482651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.482651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.482651 (E_RNA) where: Base-Base interactions energy: -171.715 where: short stacking energy: -77.156 Base-Backbone interact. energy: -0.054 local terms energy: -93.714453 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -24.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -252.148053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.148053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.148053 (E_RNA) where: Base-Base interactions energy: -174.217 where: short stacking energy: -78.532 Base-Backbone interact. energy: -0.442 local terms energy: -77.489009 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -20.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -114.935665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.935665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.935665 (E_RNA) where: Base-Base interactions energy: -53.319 where: short stacking energy: -44.873 Base-Backbone interact. energy: 0.375 local terms energy: -61.992097 where: bonds (distance) C4'-P energy: -11.800 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -7.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -113.594499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.594499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.594499 (E_RNA) where: Base-Base interactions energy: -48.529 where: short stacking energy: -28.695 Base-Backbone interact. energy: -0.834 local terms energy: -64.231687 where: bonds (distance) C4'-P energy: -10.297 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -5.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -90.142779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.142779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.142779 (E_RNA) where: Base-Base interactions energy: -31.912 where: short stacking energy: -29.914 Base-Backbone interact. energy: -0.198 local terms energy: -58.031947 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: 1.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -324.866680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.866680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.866680 (E_RNA) where: Base-Base interactions energy: -218.258 where: short stacking energy: -98.884 Base-Backbone interact. energy: -1.965 local terms energy: -104.643162 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -31.640 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: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -319.554627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.554627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.554627 (E_RNA) where: Base-Base interactions energy: -216.944 where: short stacking energy: -98.855 Base-Backbone interact. energy: -0.033 local terms energy: -102.578331 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -28.079 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: 315 Temperature: 1.000000 Total energy: -314.001868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.001868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.001868 (E_RNA) where: Base-Base interactions energy: -214.290 where: short stacking energy: -99.183 Base-Backbone interact. energy: -0.176 local terms energy: -99.535044 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -29.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -290.773780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.773780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.773780 (E_RNA) where: Base-Base interactions energy: -187.532 where: short stacking energy: -83.901 Base-Backbone interact. energy: -0.523 local terms energy: -102.718655 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -23.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -283.160973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.160973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.160973 (E_RNA) where: Base-Base interactions energy: -189.988 where: short stacking energy: -81.399 Base-Backbone interact. energy: -1.095 local terms energy: -92.078462 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -25.219 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: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -254.119661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.119661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.119661 (E_RNA) where: Base-Base interactions energy: -170.443 where: short stacking energy: -66.957 Base-Backbone interact. energy: -0.290 local terms energy: -83.386518 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -14.935 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: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -272.725539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.725539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.725539 (E_RNA) where: Base-Base interactions energy: -184.276 where: short stacking energy: -76.978 Base-Backbone interact. energy: -0.002 local terms energy: -88.447011 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -98.953058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.953058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.953058 (E_RNA) where: Base-Base interactions energy: -31.567 where: short stacking energy: -25.481 Base-Backbone interact. energy: 0.443 local terms energy: -67.829413 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -0.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -108.221650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.221650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.221650 (E_RNA) where: Base-Base interactions energy: -41.468 where: short stacking energy: -41.468 Base-Backbone interact. energy: -0.187 local terms energy: -66.566936 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -7.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -95.526110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.526110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.526110 (E_RNA) where: Base-Base interactions energy: -25.927 where: short stacking energy: -25.927 Base-Backbone interact. energy: -0.346 local terms energy: -69.252560 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -5.907 tors. eta vs tors. theta energy: -7.694 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: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -322.994418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.994418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.994418 (E_RNA) where: Base-Base interactions energy: -221.044 where: short stacking energy: -93.543 Base-Backbone interact. energy: -0.625 local terms energy: -101.325955 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -26.695 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: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -316.938557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.938557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.938557 (E_RNA) where: Base-Base interactions energy: -213.978 where: short stacking energy: -97.783 Base-Backbone interact. energy: -0.029 local terms energy: -102.931416 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -31.475 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: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -313.050531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.050531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.050531 (E_RNA) where: Base-Base interactions energy: -210.792 where: short stacking energy: -96.166 Base-Backbone interact. energy: -0.402 local terms energy: -101.856489 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -31.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -288.830661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.830661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.830661 (E_RNA) where: Base-Base interactions energy: -192.070 where: short stacking energy: -80.016 Base-Backbone interact. energy: -0.637 local terms energy: -96.123895 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -24.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -294.644261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.644261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.644261 (E_RNA) where: Base-Base interactions energy: -194.619 where: short stacking energy: -82.492 Base-Backbone interact. energy: -0.274 local terms energy: -99.750761 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -27.328 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: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -283.253880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.253880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.253880 (E_RNA) where: Base-Base interactions energy: -196.510 where: short stacking energy: -76.939 Base-Backbone interact. energy: -0.342 local terms energy: -86.402029 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -23.625 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: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -263.372262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.372262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.372262 (E_RNA) where: Base-Base interactions energy: -165.156 where: short stacking energy: -62.848 Base-Backbone interact. energy: -0.368 local terms energy: -97.848378 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -15.599 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: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -107.275041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.275041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.275041 (E_RNA) where: Base-Base interactions energy: -47.718 where: short stacking energy: -28.533 Base-Backbone interact. energy: -0.090 local terms energy: -59.466832 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -10.153 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: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -107.240004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.240004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.240004 (E_RNA) where: Base-Base interactions energy: -36.838 where: short stacking energy: -36.214 Base-Backbone interact. energy: -0.189 local terms energy: -70.212609 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -3.708 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: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -104.697495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.697495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.697495 (E_RNA) where: Base-Base interactions energy: -42.571 where: short stacking energy: -42.571 Base-Backbone interact. energy: -0.190 local terms energy: -61.937188 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -5.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -330.510687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.510687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.510687 (E_RNA) where: Base-Base interactions energy: -225.660 where: short stacking energy: -103.575 Base-Backbone interact. energy: -0.073 local terms energy: -104.777696 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -28.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -318.238623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.238623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.238623 (E_RNA) where: Base-Base interactions energy: -212.128 where: short stacking energy: -96.752 Base-Backbone interact. energy: -0.039 local terms energy: -106.070784 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -14.942 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: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -306.705035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.705035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.705035 (E_RNA) where: Base-Base interactions energy: -203.004 where: short stacking energy: -87.624 Base-Backbone interact. energy: -0.753 local terms energy: -102.948428 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -300.557626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.557626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.557626 (E_RNA) where: Base-Base interactions energy: -209.070 where: short stacking energy: -72.133 Base-Backbone interact. energy: -0.077 local terms energy: -91.410067 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -23.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -301.536613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.536613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.536613 (E_RNA) where: Base-Base interactions energy: -211.242 where: short stacking energy: -94.434 Base-Backbone interact. energy: -0.181 local terms energy: -90.113893 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -15.367 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: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -276.893022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.893022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.893022 (E_RNA) where: Base-Base interactions energy: -182.179 where: short stacking energy: -70.176 Base-Backbone interact. energy: 0.658 local terms energy: -95.372349 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -20.361 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: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -270.745734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.745734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.745734 (E_RNA) where: Base-Base interactions energy: -177.132 where: short stacking energy: -75.968 Base-Backbone interact. energy: -0.024 local terms energy: -93.589208 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -25.255 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: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -103.920469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.920469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.920469 (E_RNA) where: Base-Base interactions energy: -38.441 where: short stacking energy: -32.394 Base-Backbone interact. energy: -0.161 local terms energy: -65.317839 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -3.500 tors. eta vs tors. theta energy: -6.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -102.229655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.229655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.229655 (E_RNA) where: Base-Base interactions energy: -41.114 where: short stacking energy: -40.049 Base-Backbone interact. energy: -0.046 local terms energy: -61.069482 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: -5.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -97.622374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.622374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.622374 (E_RNA) where: Base-Base interactions energy: -32.383 where: short stacking energy: -21.677 Base-Backbone interact. energy: -0.364 local terms energy: -64.875338 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -9.352 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: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -322.242187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.242187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.242187 (E_RNA) where: Base-Base interactions energy: -213.880 where: short stacking energy: -95.533 Base-Backbone interact. energy: -0.367 local terms energy: -107.995674 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -28.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -310.134625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.134625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.134625 (E_RNA) where: Base-Base interactions energy: -204.161 where: short stacking energy: -93.157 Base-Backbone interact. energy: -0.258 local terms energy: -105.716140 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -27.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -294.863686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.863686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.863686 (E_RNA) where: Base-Base interactions energy: -192.675 where: short stacking energy: -84.615 Base-Backbone interact. energy: -0.005 local terms energy: -102.183798 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -27.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -318.512823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.512823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.512823 (E_RNA) where: Base-Base interactions energy: -204.112 where: short stacking energy: -97.705 Base-Backbone interact. energy: -1.940 local terms energy: -112.461479 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -29.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -306.142197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.142197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.142197 (E_RNA) where: Base-Base interactions energy: -205.041 where: short stacking energy: -87.018 Base-Backbone interact. energy: -1.848 local terms energy: -99.253121 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -13.478 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: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -257.663115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.663115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.663115 (E_RNA) where: Base-Base interactions energy: -174.743 where: short stacking energy: -71.460 Base-Backbone interact. energy: -0.608 local terms energy: -82.312388 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -13.575 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: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -252.436776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.436776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.436776 (E_RNA) where: Base-Base interactions energy: -171.214 where: short stacking energy: -74.290 Base-Backbone interact. energy: -0.133 local terms energy: -81.090311 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -13.013 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -20.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -117.456089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.456089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.456089 (E_RNA) where: Base-Base interactions energy: -52.772 where: short stacking energy: -44.619 Base-Backbone interact. energy: -0.161 local terms energy: -64.523158 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -5.990 tors. eta vs tors. theta energy: -5.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -108.184851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.184851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.184851 (E_RNA) where: Base-Base interactions energy: -53.179 where: short stacking energy: -33.768 Base-Backbone interact. energy: -0.099 local terms energy: -54.906896 where: bonds (distance) C4'-P energy: -8.366 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: 0.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -99.720147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.720147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.720147 (E_RNA) where: Base-Base interactions energy: -36.289 where: short stacking energy: -28.947 Base-Backbone interact. energy: -0.389 local terms energy: -63.041898 where: bonds (distance) C4'-P energy: -10.897 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -1.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -321.755044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.755044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.755044 (E_RNA) where: Base-Base interactions energy: -222.459 where: short stacking energy: -95.446 Base-Backbone interact. energy: -0.508 local terms energy: -98.787588 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -28.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -299.663778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.663778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.663778 (E_RNA) where: Base-Base interactions energy: -204.493 where: short stacking energy: -78.939 Base-Backbone interact. energy: -0.138 local terms energy: -95.032298 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -23.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -323.917075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.917075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.917075 (E_RNA) where: Base-Base interactions energy: -216.101 where: short stacking energy: -97.467 Base-Backbone interact. energy: -0.474 local terms energy: -107.342676 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -30.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -309.470831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.470831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.470831 (E_RNA) where: Base-Base interactions energy: -208.065 where: short stacking energy: -97.101 Base-Backbone interact. energy: -0.541 local terms energy: -100.864346 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -291.297587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.297587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.297587 (E_RNA) where: Base-Base interactions energy: -197.567 where: short stacking energy: -76.549 Base-Backbone interact. energy: -0.116 local terms energy: -93.614806 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -27.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -266.789433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.789433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.789433 (E_RNA) where: Base-Base interactions energy: -180.006 where: short stacking energy: -75.747 Base-Backbone interact. energy: -0.085 local terms energy: -86.698722 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -13.536 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: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -254.716467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.716467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.716467 (E_RNA) where: Base-Base interactions energy: -171.613 where: short stacking energy: -76.365 Base-Backbone interact. energy: -0.018 local terms energy: -83.085509 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -21.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -94.639873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.639873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.639873 (E_RNA) where: Base-Base interactions energy: -37.191 where: short stacking energy: -31.710 Base-Backbone interact. energy: 2.222 local terms energy: -59.670499 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -11.803 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: 0.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -99.891037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.891037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.891037 (E_RNA) where: Base-Base interactions energy: -38.610 where: short stacking energy: -38.610 Base-Backbone interact. energy: 0.173 local terms energy: -61.453662 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -6.383 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: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -103.227178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.227178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.227178 (E_RNA) where: Base-Base interactions energy: -40.313 where: short stacking energy: -35.232 Base-Backbone interact. energy: -0.480 local terms energy: -62.434224 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -310.447813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.447813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.447813 (E_RNA) where: Base-Base interactions energy: -203.790 where: short stacking energy: -88.697 Base-Backbone interact. energy: -1.082 local terms energy: -105.576306 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -27.174 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: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -337.467983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.467983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.467983 (E_RNA) where: Base-Base interactions energy: -223.029 where: short stacking energy: -108.741 Base-Backbone interact. energy: -0.631 local terms energy: -113.808350 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -31.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -316.991086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.991086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.991086 (E_RNA) where: Base-Base interactions energy: -213.307 where: short stacking energy: -97.084 Base-Backbone interact. energy: -0.011 local terms energy: -103.673665 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -17.810 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: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -306.337524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.337524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.337524 (E_RNA) where: Base-Base interactions energy: -205.895 where: short stacking energy: -94.326 Base-Backbone interact. energy: 0.016 local terms energy: -100.459294 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -304.374703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.374703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.374703 (E_RNA) where: Base-Base interactions energy: -198.550 where: short stacking energy: -85.789 Base-Backbone interact. energy: -0.129 local terms energy: -105.696231 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -260.695100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.695100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.695100 (E_RNA) where: Base-Base interactions energy: -172.654 where: short stacking energy: -74.241 Base-Backbone interact. energy: -0.639 local terms energy: -87.402049 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -22.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -251.021982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.021982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.021982 (E_RNA) where: Base-Base interactions energy: -170.481 where: short stacking energy: -66.193 Base-Backbone interact. energy: -0.047 local terms energy: -80.494201 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -19.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -110.002576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.002576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.002576 (E_RNA) where: Base-Base interactions energy: -53.863 where: short stacking energy: -32.707 Base-Backbone interact. energy: -0.180 local terms energy: -55.959321 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -9.163 flat angles P-C4'-P energy: -6.430 tors. eta vs tors. theta energy: -2.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -94.277049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.277049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.277049 (E_RNA) where: Base-Base interactions energy: -31.532 where: short stacking energy: -20.024 Base-Backbone interact. energy: -0.098 local terms energy: -62.646308 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -9.474 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: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -98.351885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.351885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.351885 (E_RNA) where: Base-Base interactions energy: -39.766 where: short stacking energy: -36.437 Base-Backbone interact. energy: -0.204 local terms energy: -58.381509 where: bonds (distance) C4'-P energy: -8.238 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -6.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -305.357564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.357564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.357564 (E_RNA) where: Base-Base interactions energy: -201.267 where: short stacking energy: -90.792 Base-Backbone interact. energy: -1.464 local terms energy: -102.626885 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -25.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -327.360649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.360649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.360649 (E_RNA) where: Base-Base interactions energy: -223.470 where: short stacking energy: -107.488 Base-Backbone interact. energy: -0.002 local terms energy: -103.888276 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -30.560 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: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -312.171985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.171985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.171985 (E_RNA) where: Base-Base interactions energy: -209.170 where: short stacking energy: -89.307 Base-Backbone interact. energy: -0.001 local terms energy: -103.000513 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -27.693 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: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -311.321196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.321196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.321196 (E_RNA) where: Base-Base interactions energy: -208.548 where: short stacking energy: -91.101 Base-Backbone interact. energy: -0.010 local terms energy: -102.763019 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -27.610 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: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -296.121034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.121034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.121034 (E_RNA) where: Base-Base interactions energy: -203.133 where: short stacking energy: -95.193 Base-Backbone interact. energy: -0.120 local terms energy: -92.868887 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -27.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -249.156686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.156686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.156686 (E_RNA) where: Base-Base interactions energy: -163.745 where: short stacking energy: -71.400 Base-Backbone interact. energy: -0.211 local terms energy: -85.200652 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -22.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -257.709908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.709908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.709908 (E_RNA) where: Base-Base interactions energy: -180.971 where: short stacking energy: -74.833 Base-Backbone interact. energy: -0.436 local terms energy: -76.302781 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -12.456 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -20.120 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: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -97.369604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.369604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.369604 (E_RNA) where: Base-Base interactions energy: -25.934 where: short stacking energy: -25.064 Base-Backbone interact. energy: -0.644 local terms energy: -70.791890 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -9.418 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: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -115.403132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.403132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.403132 (E_RNA) where: Base-Base interactions energy: -54.119 where: short stacking energy: -48.376 Base-Backbone interact. energy: -0.158 local terms energy: -61.125658 where: bonds (distance) C4'-P energy: -9.879 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -6.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -94.253953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.253953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.253953 (E_RNA) where: Base-Base interactions energy: -38.846 where: short stacking energy: -30.242 Base-Backbone interact. energy: -0.496 local terms energy: -54.912701 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -13.692 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -2.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -321.184291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.184291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.184291 (E_RNA) where: Base-Base interactions energy: -212.238 where: short stacking energy: -104.729 Base-Backbone interact. energy: -0.001 local terms energy: -108.945885 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -306.568814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.568814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.568814 (E_RNA) where: Base-Base interactions energy: -202.836 where: short stacking energy: -87.656 Base-Backbone interact. energy: -1.365 local terms energy: -102.367935 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -27.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -315.568549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.568549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.568549 (E_RNA) where: Base-Base interactions energy: -209.473 where: short stacking energy: -94.043 Base-Backbone interact. energy: -0.777 local terms energy: -105.319147 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -29.152 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: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -296.723775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.723775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.723775 (E_RNA) where: Base-Base interactions energy: -198.649 where: short stacking energy: -91.988 Base-Backbone interact. energy: -0.286 local terms energy: -97.788652 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -29.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -284.671894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.671894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.671894 (E_RNA) where: Base-Base interactions energy: -182.506 where: short stacking energy: -82.348 Base-Backbone interact. energy: -0.029 local terms energy: -102.137021 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -24.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -274.602209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.602209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.602209 (E_RNA) where: Base-Base interactions energy: -188.827 where: short stacking energy: -76.202 Base-Backbone interact. energy: -0.796 local terms energy: -84.979765 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -18.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -272.996534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.996534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.996534 (E_RNA) where: Base-Base interactions energy: -186.565 where: short stacking energy: -73.952 Base-Backbone interact. energy: -0.090 local terms energy: -86.341572 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -22.715 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: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -100.606039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.606039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.606039 (E_RNA) where: Base-Base interactions energy: -37.341 where: short stacking energy: -37.133 Base-Backbone interact. energy: -0.284 local terms energy: -62.981040 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -10.273 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -2.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -101.739152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.739152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.739152 (E_RNA) where: Base-Base interactions energy: -34.359 where: short stacking energy: -31.658 Base-Backbone interact. energy: -0.313 local terms energy: -67.067947 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -2.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -98.780535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.780535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.780535 (E_RNA) where: Base-Base interactions energy: -40.388 where: short stacking energy: -29.447 Base-Backbone interact. energy: -0.350 local terms energy: -58.042630 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -11.966 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -1.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -325.504728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.504728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.504728 (E_RNA) where: Base-Base interactions energy: -216.856 where: short stacking energy: -102.065 Base-Backbone interact. energy: -0.000 local terms energy: -108.648534 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -30.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -329.038828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.038828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.038828 (E_RNA) where: Base-Base interactions energy: -221.527 where: short stacking energy: -101.771 Base-Backbone interact. energy: -0.002 local terms energy: -107.509782 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -33.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -291.623328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.623328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.623328 (E_RNA) where: Base-Base interactions energy: -204.254 where: short stacking energy: -77.103 Base-Backbone interact. energy: -0.635 local terms energy: -86.734743 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -21.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -298.525762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.525762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.525762 (E_RNA) where: Base-Base interactions energy: -195.862 where: short stacking energy: -93.027 Base-Backbone interact. energy: -0.110 local terms energy: -102.553619 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -28.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -298.345244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.345244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.345244 (E_RNA) where: Base-Base interactions energy: -209.197 where: short stacking energy: -96.325 Base-Backbone interact. energy: -0.002 local terms energy: -89.145985 where: bonds (distance) C4'-P energy: -9.403 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -267.993911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.993911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.993911 (E_RNA) where: Base-Base interactions energy: -175.793 where: short stacking energy: -80.638 Base-Backbone interact. energy: -0.484 local terms energy: -91.717491 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -23.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -257.272173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.272173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.272173 (E_RNA) where: Base-Base interactions energy: -175.269 where: short stacking energy: -63.231 Base-Backbone interact. energy: -0.885 local terms energy: -81.118122 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -17.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -110.069288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.069288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.069288 (E_RNA) where: Base-Base interactions energy: -40.030 where: short stacking energy: -35.168 Base-Backbone interact. energy: 0.112 local terms energy: -70.151227 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -1.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -98.542457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.542457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.542457 (E_RNA) where: Base-Base interactions energy: -37.559 where: short stacking energy: -23.465 Base-Backbone interact. energy: -0.147 local terms energy: -60.836231 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -8.237 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: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -91.777375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.777375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.777375 (E_RNA) where: Base-Base interactions energy: -33.421 where: short stacking energy: -25.452 Base-Backbone interact. energy: -1.957 local terms energy: -56.400129 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: 0.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -330.566154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.566154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.566154 (E_RNA) where: Base-Base interactions energy: -217.862 where: short stacking energy: -101.901 Base-Backbone interact. energy: -1.856 local terms energy: -110.847588 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -17.169 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: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -328.111059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.111059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.111059 (E_RNA) where: Base-Base interactions energy: -219.969 where: short stacking energy: -101.527 Base-Backbone interact. energy: -2.065 local terms energy: -106.076958 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -31.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -309.092370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.092370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.092370 (E_RNA) where: Base-Base interactions energy: -214.727 where: short stacking energy: -76.649 Base-Backbone interact. energy: -2.411 local terms energy: -91.954828 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -24.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -294.552550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.552550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.552550 (E_RNA) where: Base-Base interactions energy: -195.080 where: short stacking energy: -89.524 Base-Backbone interact. energy: -0.175 local terms energy: -99.297439 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -29.300 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: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -291.843678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.843678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.843678 (E_RNA) where: Base-Base interactions energy: -200.120 where: short stacking energy: -93.550 Base-Backbone interact. energy: -0.004 local terms energy: -91.720246 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -28.618 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: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -261.672879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.672879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.672879 (E_RNA) where: Base-Base interactions energy: -175.101 where: short stacking energy: -70.763 Base-Backbone interact. energy: -0.926 local terms energy: -85.645593 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -23.625 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: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -254.435842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.435842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.435842 (E_RNA) where: Base-Base interactions energy: -176.776 where: short stacking energy: -76.879 Base-Backbone interact. energy: 0.124 local terms energy: -77.784231 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -7.389 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: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -106.222336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.222336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.222336 (E_RNA) where: Base-Base interactions energy: -39.040 where: short stacking energy: -33.827 Base-Backbone interact. energy: -0.610 local terms energy: -66.571638 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -9.079 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: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -98.606076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.606076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.606076 (E_RNA) where: Base-Base interactions energy: -41.653 where: short stacking energy: -28.556 Base-Backbone interact. energy: -1.252 local terms energy: -55.701270 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -12.330 flat angles P-C4'-P energy: -8.530 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: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -96.133670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.133670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.133670 (E_RNA) where: Base-Base interactions energy: -47.109 where: short stacking energy: -36.711 Base-Backbone interact. energy: -0.264 local terms energy: -48.760119 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -8.828 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -1.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -314.268964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.268964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.268964 (E_RNA) where: Base-Base interactions energy: -207.142 where: short stacking energy: -95.181 Base-Backbone interact. energy: -0.324 local terms energy: -106.802921 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -28.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -327.286469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.286469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.286469 (E_RNA) where: Base-Base interactions energy: -214.581 where: short stacking energy: -94.397 Base-Backbone interact. energy: -0.001 local terms energy: -112.704536 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -30.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -287.048408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.048408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.048408 (E_RNA) where: Base-Base interactions energy: -196.443 where: short stacking energy: -84.590 Base-Backbone interact. energy: -0.055 local terms energy: -90.550087 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -12.617 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -20.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -311.655958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.655958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.655958 (E_RNA) where: Base-Base interactions energy: -213.015 where: short stacking energy: -97.813 Base-Backbone interact. energy: -0.997 local terms energy: -97.644368 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -30.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -292.261861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.261861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.261861 (E_RNA) where: Base-Base interactions energy: -190.877 where: short stacking energy: -85.987 Base-Backbone interact. energy: -0.030 local terms energy: -101.355260 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -26.630 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: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -284.569353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.569353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.569353 (E_RNA) where: Base-Base interactions energy: -185.690 where: short stacking energy: -78.255 Base-Backbone interact. energy: -0.489 local terms energy: -98.390247 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -13.687 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: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -273.269189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.269189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.269189 (E_RNA) where: Base-Base interactions energy: -188.882 where: short stacking energy: -78.660 Base-Backbone interact. energy: -0.298 local terms energy: -84.088737 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -17.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -119.437578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.437578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.437578 (E_RNA) where: Base-Base interactions energy: -59.212 where: short stacking energy: -36.817 Base-Backbone interact. energy: -0.377 local terms energy: -59.848793 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -3.076 tors. eta vs tors. theta energy: -5.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -100.569151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.569151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.569151 (E_RNA) where: Base-Base interactions energy: -35.589 where: short stacking energy: -29.450 Base-Backbone interact. energy: 0.064 local terms energy: -65.043585 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -4.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -120.285915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.285915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.285915 (E_RNA) where: Base-Base interactions energy: -52.262 where: short stacking energy: -25.190 Base-Backbone interact. energy: -0.609 local terms energy: -67.415319 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -3.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -329.374090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.374090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.374090 (E_RNA) where: Base-Base interactions energy: -217.895 where: short stacking energy: -98.835 Base-Backbone interact. energy: -0.000 local terms energy: -111.479011 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -32.023 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: 326 Temperature: 0.950000 Total energy: -316.409056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.409056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.409056 (E_RNA) where: Base-Base interactions energy: -215.632 where: short stacking energy: -98.225 Base-Backbone interact. energy: -0.606 local terms energy: -100.171085 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: -29.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -309.745669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.745669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.745669 (E_RNA) where: Base-Base interactions energy: -209.774 where: short stacking energy: -94.420 Base-Backbone interact. energy: -1.003 local terms energy: -98.968923 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -29.930 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: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -283.333674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.333674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.333674 (E_RNA) where: Base-Base interactions energy: -181.948 where: short stacking energy: -82.677 Base-Backbone interact. energy: -0.001 local terms energy: -101.384783 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -27.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -291.642995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.642995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.642995 (E_RNA) where: Base-Base interactions energy: -200.852 where: short stacking energy: -89.139 Base-Backbone interact. energy: -0.236 local terms energy: -90.554901 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -27.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -290.822887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.822887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.822887 (E_RNA) where: Base-Base interactions energy: -197.665 where: short stacking energy: -80.975 Base-Backbone interact. energy: -0.402 local terms energy: -92.755962 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -25.075 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: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -256.328894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.328894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.328894 (E_RNA) where: Base-Base interactions energy: -180.259 where: short stacking energy: -72.796 Base-Backbone interact. energy: -0.684 local terms energy: -75.386611 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -102.609267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.609267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.609267 (E_RNA) where: Base-Base interactions energy: -48.750 where: short stacking energy: -46.810 Base-Backbone interact. energy: 0.274 local terms energy: -54.133632 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -11.316 flat angles P-C4'-P energy: -4.019 tors. eta vs tors. theta energy: -1.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -102.112746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.112746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.112746 (E_RNA) where: Base-Base interactions energy: -38.580 where: short stacking energy: -36.966 Base-Backbone interact. energy: 0.410 local terms energy: -63.942566 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -13.185 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -6.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -98.654926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.654926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.654926 (E_RNA) where: Base-Base interactions energy: -42.268 where: short stacking energy: -40.940 Base-Backbone interact. energy: -0.385 local terms energy: -56.002257 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -10.855 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -4.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -322.950654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.950654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.950654 (E_RNA) where: Base-Base interactions energy: -219.356 where: short stacking energy: -102.355 Base-Backbone interact. energy: -1.928 local terms energy: -101.666706 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -28.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -313.649913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.649913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.649913 (E_RNA) where: Base-Base interactions energy: -210.990 where: short stacking energy: -93.088 Base-Backbone interact. energy: -0.770 local terms energy: -101.890810 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -30.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -307.472597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.472597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.472597 (E_RNA) where: Base-Base interactions energy: -206.188 where: short stacking energy: -88.710 Base-Backbone interact. energy: -0.253 local terms energy: -101.031603 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -15.488 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: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -282.104768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.104768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.104768 (E_RNA) where: Base-Base interactions energy: -192.214 where: short stacking energy: -81.883 Base-Backbone interact. energy: -0.131 local terms energy: -89.759213 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -22.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -288.832519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.832519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.832519 (E_RNA) where: Base-Base interactions energy: -193.886 where: short stacking energy: -81.122 Base-Backbone interact. energy: -0.005 local terms energy: -94.941521 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -26.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -293.109786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.109786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.109786 (E_RNA) where: Base-Base interactions energy: -198.261 where: short stacking energy: -87.036 Base-Backbone interact. energy: -0.680 local terms energy: -94.167903 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -272.891273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.891273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.891273 (E_RNA) where: Base-Base interactions energy: -185.800 where: short stacking energy: -80.566 Base-Backbone interact. energy: -0.247 local terms energy: -86.844014 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -17.952 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: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -122.963133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.963133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.963133 (E_RNA) where: Base-Base interactions energy: -53.165 where: short stacking energy: -39.932 Base-Backbone interact. energy: 0.010 local terms energy: -69.807806 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -11.826 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: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -101.953250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.953250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.953250 (E_RNA) where: Base-Base interactions energy: -41.884 where: short stacking energy: -32.977 Base-Backbone interact. energy: -0.569 local terms energy: -59.500352 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -1.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -88.484975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.484975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.484975 (E_RNA) where: Base-Base interactions energy: -34.840 where: short stacking energy: -20.038 Base-Backbone interact. energy: -0.502 local terms energy: -53.142397 where: bonds (distance) C4'-P energy: -8.359 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: 3.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -329.764690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.764690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.764690 (E_RNA) where: Base-Base interactions energy: -220.689 where: short stacking energy: -107.487 Base-Backbone interact. energy: -0.012 local terms energy: -109.063902 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -31.615 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: 328 Temperature: 0.950000 Total energy: -311.627866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.627866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.627866 (E_RNA) where: Base-Base interactions energy: -206.801 where: short stacking energy: -95.456 Base-Backbone interact. energy: -1.179 local terms energy: -103.648202 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -30.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -313.323701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.323701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.323701 (E_RNA) where: Base-Base interactions energy: -209.238 where: short stacking energy: -87.513 Base-Backbone interact. energy: -0.020 local terms energy: -104.065604 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -28.683 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: 328 Temperature: 1.050000 Total energy: -291.060267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.060267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.060267 (E_RNA) where: Base-Base interactions energy: -191.521 where: short stacking energy: -87.900 Base-Backbone interact. energy: -0.214 local terms energy: -99.325202 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -23.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -281.825760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.825760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.825760 (E_RNA) where: Base-Base interactions energy: -188.180 where: short stacking energy: -82.293 Base-Backbone interact. energy: -0.186 local terms energy: -93.459910 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -16.188 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: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -290.300803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.300803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.300803 (E_RNA) where: Base-Base interactions energy: -195.974 where: short stacking energy: -82.693 Base-Backbone interact. energy: -0.234 local terms energy: -94.092957 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -24.954 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: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -240.061116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.061116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.061116 (E_RNA) where: Base-Base interactions energy: -163.216 where: short stacking energy: -67.027 Base-Backbone interact. energy: -0.744 local terms energy: -76.101721 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -11.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -116.857810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.857810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.857810 (E_RNA) where: Base-Base interactions energy: -49.553 where: short stacking energy: -48.256 Base-Backbone interact. energy: 0.083 local terms energy: -67.388371 where: bonds (distance) C4'-P energy: -8.088 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -8.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -105.792160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.792160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.792160 (E_RNA) where: Base-Base interactions energy: -45.428 where: short stacking energy: -23.845 Base-Backbone interact. energy: 4.444 local terms energy: -64.807289 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -2.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -104.456182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.456182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.456182 (E_RNA) where: Base-Base interactions energy: -54.909 where: short stacking energy: -40.032 Base-Backbone interact. energy: 0.589 local terms energy: -50.136159 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -12.542 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -1.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -330.056439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.056439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.056439 (E_RNA) where: Base-Base interactions energy: -220.486 where: short stacking energy: -103.464 Base-Backbone interact. energy: -0.085 local terms energy: -109.485516 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -30.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -324.727488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.727488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.727488 (E_RNA) where: Base-Base interactions energy: -227.325 where: short stacking energy: -96.185 Base-Backbone interact. energy: 0.734 local terms energy: -98.136819 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -28.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -326.139810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.139810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.139810 (E_RNA) where: Base-Base interactions energy: -220.370 where: short stacking energy: -92.380 Base-Backbone interact. energy: -0.181 local terms energy: -105.588317 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -29.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -293.987530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.987530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.987530 (E_RNA) where: Base-Base interactions energy: -206.987 where: short stacking energy: -85.258 Base-Backbone interact. energy: 1.394 local terms energy: -88.395275 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -25.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -278.147042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.147042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.147042 (E_RNA) where: Base-Base interactions energy: -195.218 where: short stacking energy: -78.381 Base-Backbone interact. energy: -1.782 local terms energy: -81.147048 where: bonds (distance) C4'-P energy: -10.318 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -26.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -279.772733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.772733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.772733 (E_RNA) where: Base-Base interactions energy: -196.051 where: short stacking energy: -87.635 Base-Backbone interact. energy: -1.008 local terms energy: -82.713519 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -20.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -232.177818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.177818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.177818 (E_RNA) where: Base-Base interactions energy: -147.725 where: short stacking energy: -57.525 Base-Backbone interact. energy: 1.335 local terms energy: -85.787308 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -15.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -122.409313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.409313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.409313 (E_RNA) where: Base-Base interactions energy: -49.474 where: short stacking energy: -39.603 Base-Backbone interact. energy: -1.160 local terms energy: -71.775050 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -11.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -105.936467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.936467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.936467 (E_RNA) where: Base-Base interactions energy: -48.810 where: short stacking energy: -27.223 Base-Backbone interact. energy: -0.387 local terms energy: -56.739619 where: bonds (distance) C4'-P energy: -11.121 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -13.088 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -1.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -115.006859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.006859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.006859 (E_RNA) where: Base-Base interactions energy: -61.438 where: short stacking energy: -33.764 Base-Backbone interact. energy: -0.234 local terms energy: -53.334339 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -12.923 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -1.304 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: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -334.265600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.265600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.265600 (E_RNA) where: Base-Base interactions energy: -236.124 where: short stacking energy: -100.859 Base-Backbone interact. energy: -0.462 local terms energy: -97.679823 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -10.982 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: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -324.596514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.596514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.596514 (E_RNA) where: Base-Base interactions energy: -219.641 where: short stacking energy: -100.615 Base-Backbone interact. energy: -0.604 local terms energy: -104.351393 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -27.907 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: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -323.022313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.022313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.022313 (E_RNA) where: Base-Base interactions energy: -219.821 where: short stacking energy: -97.847 Base-Backbone interact. energy: -0.001 local terms energy: -103.200285 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -287.973666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.973666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.973666 (E_RNA) where: Base-Base interactions energy: -190.703 where: short stacking energy: -77.774 Base-Backbone interact. energy: -0.007 local terms energy: -97.263271 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -26.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -294.738019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.738019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.738019 (E_RNA) where: Base-Base interactions energy: -200.953 where: short stacking energy: -83.184 Base-Backbone interact. energy: -0.065 local terms energy: -93.720037 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -24.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -271.097184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.097184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.097184 (E_RNA) where: Base-Base interactions energy: -183.645 where: short stacking energy: -67.825 Base-Backbone interact. energy: -0.273 local terms energy: -87.179847 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -19.215 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: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -229.854971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.854971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.854971 (E_RNA) where: Base-Base interactions energy: -142.109 where: short stacking energy: -58.138 Base-Backbone interact. energy: -0.733 local terms energy: -87.012801 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -12.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -153.623279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.623279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.623279 (E_RNA) where: Base-Base interactions energy: -81.890 where: short stacking energy: -48.344 Base-Backbone interact. energy: -0.304 local terms energy: -71.428324 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -3.942 tors. eta vs tors. theta energy: -14.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -98.097177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.097177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.097177 (E_RNA) where: Base-Base interactions energy: -37.053 where: short stacking energy: -32.478 Base-Backbone interact. energy: -0.106 local terms energy: -60.938754 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: 2.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -102.084718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.084718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.084718 (E_RNA) where: Base-Base interactions energy: -32.660 where: short stacking energy: -29.697 Base-Backbone interact. energy: -0.194 local terms energy: -69.231188 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -5.261 tors. eta vs tors. theta energy: -8.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -328.174382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.174382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.174382 (E_RNA) where: Base-Base interactions energy: -220.324 where: short stacking energy: -102.932 Base-Backbone interact. energy: -0.261 local terms energy: -107.589035 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -31.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -315.359378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.359378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.359378 (E_RNA) where: Base-Base interactions energy: -217.550 where: short stacking energy: -102.942 Base-Backbone interact. energy: -0.002 local terms energy: -97.806931 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -31.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -303.070617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.070617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.070617 (E_RNA) where: Base-Base interactions energy: -203.553 where: short stacking energy: -89.176 Base-Backbone interact. energy: -0.164 local terms energy: -99.353995 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -26.178 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: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -297.232886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.232886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.232886 (E_RNA) where: Base-Base interactions energy: -202.660 where: short stacking energy: -85.715 Base-Backbone interact. energy: -1.103 local terms energy: -93.470332 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -22.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -288.480807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.480807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.480807 (E_RNA) where: Base-Base interactions energy: -195.003 where: short stacking energy: -82.670 Base-Backbone interact. energy: -0.413 local terms energy: -93.064537 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -29.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -280.632461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.632461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.632461 (E_RNA) where: Base-Base interactions energy: -192.897 where: short stacking energy: -76.389 Base-Backbone interact. energy: -0.767 local terms energy: -86.968990 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -22.774 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: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -229.827405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.827405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.827405 (E_RNA) where: Base-Base interactions energy: -149.512 where: short stacking energy: -63.014 Base-Backbone interact. energy: -0.263 local terms energy: -80.051898 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -19.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -194.553229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.553229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.553229 (E_RNA) where: Base-Base interactions energy: -126.921 where: short stacking energy: -55.441 Base-Backbone interact. energy: -0.164 local terms energy: -67.467513 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -8.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -103.080878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.080878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.080878 (E_RNA) where: Base-Base interactions energy: -36.136 where: short stacking energy: -36.136 Base-Backbone interact. energy: -0.113 local terms energy: -66.831085 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -6.765 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: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -87.811730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.811730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.811730 (E_RNA) where: Base-Base interactions energy: -32.374 where: short stacking energy: -27.494 Base-Backbone interact. energy: -0.348 local terms energy: -55.090095 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -1.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -324.427783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.427783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.427783 (E_RNA) where: Base-Base interactions energy: -219.946 where: short stacking energy: -98.221 Base-Backbone interact. energy: -0.062 local terms energy: -104.419673 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -331.232057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.232057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.232057 (E_RNA) where: Base-Base interactions energy: -227.264 where: short stacking energy: -98.800 Base-Backbone interact. energy: -0.272 local terms energy: -103.695910 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -313.240372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.240372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.240372 (E_RNA) where: Base-Base interactions energy: -218.489 where: short stacking energy: -101.205 Base-Backbone interact. energy: -0.015 local terms energy: -94.736282 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -12.326 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -26.920 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: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -297.860468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.860468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.860468 (E_RNA) where: Base-Base interactions energy: -204.808 where: short stacking energy: -87.955 Base-Backbone interact. energy: -0.314 local terms energy: -92.738817 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -288.014301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.014301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.014301 (E_RNA) where: Base-Base interactions energy: -195.723 where: short stacking energy: -79.258 Base-Backbone interact. energy: -0.239 local terms energy: -92.052360 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -26.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -283.587086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.587086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.587086 (E_RNA) where: Base-Base interactions energy: -192.433 where: short stacking energy: -81.759 Base-Backbone interact. energy: -0.322 local terms energy: -90.832487 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -21.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -261.380299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.380299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.380299 (E_RNA) where: Base-Base interactions energy: -171.330 where: short stacking energy: -71.840 Base-Backbone interact. energy: -0.704 local terms energy: -89.346415 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -23.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -178.184743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.184743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.184743 (E_RNA) where: Base-Base interactions energy: -109.414 where: short stacking energy: -50.650 Base-Backbone interact. energy: 1.139 local terms energy: -69.909772 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -10.198 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: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -111.653141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.653141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.653141 (E_RNA) where: Base-Base interactions energy: -38.110 where: short stacking energy: -37.255 Base-Backbone interact. energy: -0.291 local terms energy: -73.252100 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -7.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -96.744801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.744801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.744801 (E_RNA) where: Base-Base interactions energy: -33.852 where: short stacking energy: -33.852 Base-Backbone interact. energy: 0.851 local terms energy: -63.743973 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -6.933 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) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -324.407020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.407020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.407020 (E_RNA) where: Base-Base interactions energy: -225.672 where: short stacking energy: -101.372 Base-Backbone interact. energy: -0.066 local terms energy: -98.669504 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -11.184 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: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -307.075297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.075297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.075297 (E_RNA) where: Base-Base interactions energy: -205.148 where: short stacking energy: -96.502 Base-Backbone interact. energy: 0.514 local terms energy: -102.441709 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -28.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -309.222708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.222708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.222708 (E_RNA) where: Base-Base interactions energy: -206.377 where: short stacking energy: -94.796 Base-Backbone interact. energy: 2.225 local terms energy: -105.070375 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -31.176 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: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -311.810774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.810774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.810774 (E_RNA) where: Base-Base interactions energy: -209.931 where: short stacking energy: -93.957 Base-Backbone interact. energy: -0.685 local terms energy: -101.194234 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -28.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -288.771078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.771078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.771078 (E_RNA) where: Base-Base interactions energy: -200.581 where: short stacking energy: -92.931 Base-Backbone interact. energy: -0.009 local terms energy: -88.180873 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -6.593 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -272.050209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.050209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.050209 (E_RNA) where: Base-Base interactions energy: -184.405 where: short stacking energy: -78.423 Base-Backbone interact. energy: -0.495 local terms energy: -87.150767 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -23.137 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: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -267.084446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.084446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.084446 (E_RNA) where: Base-Base interactions energy: -179.558 where: short stacking energy: -78.988 Base-Backbone interact. energy: 0.670 local terms energy: -88.196965 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -20.821 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: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -193.846876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.846876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.846876 (E_RNA) where: Base-Base interactions energy: -123.259 where: short stacking energy: -66.827 Base-Backbone interact. energy: 0.568 local terms energy: -71.155495 where: bonds (distance) C4'-P energy: -10.956 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -15.150 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: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -98.447242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.447242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.447242 (E_RNA) where: Base-Base interactions energy: -43.800 where: short stacking energy: -43.320 Base-Backbone interact. energy: 0.705 local terms energy: -55.352609 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -11.679 flat angles P-C4'-P energy: -4.750 tors. eta vs tors. theta energy: -5.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -89.734216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.734216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.734216 (E_RNA) where: Base-Base interactions energy: -26.679 where: short stacking energy: -26.679 Base-Backbone interact. energy: -1.142 local terms energy: -61.912481 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -4.265 tors. eta vs tors. theta energy: -0.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -312.499407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.499407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.499407 (E_RNA) where: Base-Base interactions energy: -212.109 where: short stacking energy: -99.027 Base-Backbone interact. energy: -1.131 local terms energy: -99.259380 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -25.024 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: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -332.277261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.277261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.277261 (E_RNA) where: Base-Base interactions energy: -224.315 where: short stacking energy: -105.836 Base-Backbone interact. energy: -0.004 local terms energy: -107.958421 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -31.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -310.265086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.265086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.265086 (E_RNA) where: Base-Base interactions energy: -211.226 where: short stacking energy: -100.549 Base-Backbone interact. energy: -0.211 local terms energy: -98.828136 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -310.732856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.732856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.732856 (E_RNA) where: Base-Base interactions energy: -208.399 where: short stacking energy: -95.810 Base-Backbone interact. energy: 0.377 local terms energy: -102.710961 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -28.722 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: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -279.448310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.448310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.448310 (E_RNA) where: Base-Base interactions energy: -193.441 where: short stacking energy: -81.669 Base-Backbone interact. energy: 0.198 local terms energy: -86.205499 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -21.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -275.496580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.496580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.496580 (E_RNA) where: Base-Base interactions energy: -177.203 where: short stacking energy: -80.184 Base-Backbone interact. energy: -0.033 local terms energy: -98.260193 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -26.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -248.802518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.802518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.802518 (E_RNA) where: Base-Base interactions energy: -171.431 where: short stacking energy: -69.690 Base-Backbone interact. energy: -0.641 local terms energy: -76.729918 where: bonds (distance) C4'-P energy: -11.300 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: -15.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -185.352106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.352106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.352106 (E_RNA) where: Base-Base interactions energy: -112.143 where: short stacking energy: -60.564 Base-Backbone interact. energy: -0.064 local terms energy: -73.144596 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -16.056 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: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -97.840702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.840702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.840702 (E_RNA) where: Base-Base interactions energy: -41.199 where: short stacking energy: -23.090 Base-Backbone interact. energy: -0.388 local terms energy: -56.253889 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -13.307 flat angles P-C4'-P energy: -11.417 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: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -88.515107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.515107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.515107 (E_RNA) where: Base-Base interactions energy: -26.050 where: short stacking energy: -18.334 Base-Backbone interact. energy: -0.115 local terms energy: -62.349383 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -3.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -317.921230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.921230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.921230 (E_RNA) where: Base-Base interactions energy: -211.498 where: short stacking energy: -96.453 Base-Backbone interact. energy: 0.442 local terms energy: -106.865919 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -29.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -326.834891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.834891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.834891 (E_RNA) where: Base-Base interactions energy: -219.047 where: short stacking energy: -99.974 Base-Backbone interact. energy: -0.677 local terms energy: -107.110837 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -29.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -318.762404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.762404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.762404 (E_RNA) where: Base-Base interactions energy: -215.817 where: short stacking energy: -95.696 Base-Backbone interact. energy: -0.000 local terms energy: -102.945488 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -29.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -310.735778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.735778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.735778 (E_RNA) where: Base-Base interactions energy: -202.779 where: short stacking energy: -91.566 Base-Backbone interact. energy: -0.766 local terms energy: -107.191131 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -29.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -283.871998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.871998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.871998 (E_RNA) where: Base-Base interactions energy: -196.387 where: short stacking energy: -87.055 Base-Backbone interact. energy: -0.990 local terms energy: -86.494957 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -23.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -273.283656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.283656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.283656 (E_RNA) where: Base-Base interactions energy: -183.439 where: short stacking energy: -77.377 Base-Backbone interact. energy: 0.414 local terms energy: -90.258664 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -21.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -262.002685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.002685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.002685 (E_RNA) where: Base-Base interactions energy: -176.591 where: short stacking energy: -80.023 Base-Backbone interact. energy: -0.698 local terms energy: -84.713928 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -21.780 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: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -177.228716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.228716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.228716 (E_RNA) where: Base-Base interactions energy: -104.343 where: short stacking energy: -54.429 Base-Backbone interact. energy: 0.211 local terms energy: -73.096460 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -11.304 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -15.009 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: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -108.954140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.954140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.954140 (E_RNA) where: Base-Base interactions energy: -38.106 where: short stacking energy: -34.917 Base-Backbone interact. energy: -0.151 local terms energy: -70.696874 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -12.965 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: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -90.138411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.138411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.138411 (E_RNA) where: Base-Base interactions energy: -39.289 where: short stacking energy: -34.235 Base-Backbone interact. energy: 2.266 local terms energy: -53.115124 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -10.386 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: 0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -320.165656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.165656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.165656 (E_RNA) where: Base-Base interactions energy: -217.169 where: short stacking energy: -97.424 Base-Backbone interact. energy: -0.292 local terms energy: -102.704350 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -28.025 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: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -322.785785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.785785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.785785 (E_RNA) where: Base-Base interactions energy: -220.319 where: short stacking energy: -103.050 Base-Backbone interact. energy: -0.528 local terms energy: -101.938941 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -29.885 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: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -316.964858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.964858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.964858 (E_RNA) where: Base-Base interactions energy: -212.612 where: short stacking energy: -95.452 Base-Backbone interact. energy: -1.094 local terms energy: -103.259048 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -32.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -302.575241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.575241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.575241 (E_RNA) where: Base-Base interactions energy: -208.229 where: short stacking energy: -92.487 Base-Backbone interact. energy: -0.604 local terms energy: -93.742370 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -27.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -262.599467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.599467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.599467 (E_RNA) where: Base-Base interactions energy: -179.716 where: short stacking energy: -75.907 Base-Backbone interact. energy: -0.227 local terms energy: -82.657223 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -16.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -265.810500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.810500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.810500 (E_RNA) where: Base-Base interactions energy: -170.913 where: short stacking energy: -66.217 Base-Backbone interact. energy: -0.105 local terms energy: -94.792437 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -22.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -255.771007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.771007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.771007 (E_RNA) where: Base-Base interactions energy: -166.877 where: short stacking energy: -75.111 Base-Backbone interact. energy: -0.041 local terms energy: -88.852781 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -26.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -174.600116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.600116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.600116 (E_RNA) where: Base-Base interactions energy: -99.008 where: short stacking energy: -55.311 Base-Backbone interact. energy: -0.751 local terms energy: -74.841598 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -5.874 tors. eta vs tors. theta energy: -14.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -107.583570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.583570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.583570 (E_RNA) where: Base-Base interactions energy: -41.414 where: short stacking energy: -39.536 Base-Backbone interact. energy: -0.465 local terms energy: -65.703913 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -5.558 tors. eta vs tors. theta energy: -6.696 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: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -96.573623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.573623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.573623 (E_RNA) where: Base-Base interactions energy: -30.536 where: short stacking energy: -27.909 Base-Backbone interact. energy: 0.158 local terms energy: -66.195651 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -0.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -324.708597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.708597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.708597 (E_RNA) where: Base-Base interactions energy: -217.671 where: short stacking energy: -94.709 Base-Backbone interact. energy: -0.157 local terms energy: -106.880268 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -30.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -311.643215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.643215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.643215 (E_RNA) where: Base-Base interactions energy: -213.354 where: short stacking energy: -88.687 Base-Backbone interact. energy: -0.040 local terms energy: -98.249376 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -26.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -324.949693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.949693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.949693 (E_RNA) where: Base-Base interactions energy: -216.807 where: short stacking energy: -100.021 Base-Backbone interact. energy: -1.215 local terms energy: -106.927620 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -29.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -309.466440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.466440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.466440 (E_RNA) where: Base-Base interactions energy: -208.231 where: short stacking energy: -88.481 Base-Backbone interact. energy: -0.588 local terms energy: -100.647685 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -27.763 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: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -278.025446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.025446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.025446 (E_RNA) where: Base-Base interactions energy: -189.120 where: short stacking energy: -70.623 Base-Backbone interact. energy: -0.420 local terms energy: -88.486250 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -23.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -253.648820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.648820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.648820 (E_RNA) where: Base-Base interactions energy: -159.049 where: short stacking energy: -71.621 Base-Backbone interact. energy: -0.149 local terms energy: -94.450524 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -21.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -260.384553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.384553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.384553 (E_RNA) where: Base-Base interactions energy: -174.726 where: short stacking energy: -77.845 Base-Backbone interact. energy: -0.021 local terms energy: -85.637169 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -110.301639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.301639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.301639 (E_RNA) where: Base-Base interactions energy: -45.896 where: short stacking energy: -43.084 Base-Backbone interact. energy: 1.701 local terms energy: -66.106522 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -13.180 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -11.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -140.125428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.125428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.125428 (E_RNA) where: Base-Base interactions energy: -90.467 where: short stacking energy: -37.328 Base-Backbone interact. energy: -0.261 local terms energy: -49.397583 where: bonds (distance) C4'-P energy: -8.914 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -6.690 tors. eta vs tors. theta energy: -1.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -127.015061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.015061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.015061 (E_RNA) where: Base-Base interactions energy: -56.668 where: short stacking energy: -28.975 Base-Backbone interact. energy: -0.321 local terms energy: -70.026241 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: 0.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -328.581514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.581514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.581514 (E_RNA) where: Base-Base interactions energy: -229.902 where: short stacking energy: -101.581 Base-Backbone interact. energy: -0.004 local terms energy: -98.675512 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -30.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -322.839885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.839885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.839885 (E_RNA) where: Base-Base interactions energy: -217.649 where: short stacking energy: -102.487 Base-Backbone interact. energy: -0.013 local terms energy: -105.178075 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -29.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -321.625244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.625244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.625244 (E_RNA) where: Base-Base interactions energy: -215.945 where: short stacking energy: -97.858 Base-Backbone interact. energy: -0.413 local terms energy: -105.267311 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -26.815 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: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -310.162711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.162711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.162711 (E_RNA) where: Base-Base interactions energy: -210.099 where: short stacking energy: -96.076 Base-Backbone interact. energy: -0.400 local terms energy: -99.664058 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -29.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -264.521992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.521992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.521992 (E_RNA) where: Base-Base interactions energy: -170.756 where: short stacking energy: -71.182 Base-Backbone interact. energy: -0.109 local terms energy: -93.657333 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -23.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -290.210055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.210055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.210055 (E_RNA) where: Base-Base interactions energy: -192.973 where: short stacking energy: -83.446 Base-Backbone interact. energy: -0.467 local terms energy: -96.770142 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -261.289586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.289586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.289586 (E_RNA) where: Base-Base interactions energy: -169.159 where: short stacking energy: -75.634 Base-Backbone interact. energy: -0.718 local terms energy: -91.412692 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -22.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -106.190505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.190505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.190505 (E_RNA) where: Base-Base interactions energy: -34.503 where: short stacking energy: -31.991 Base-Backbone interact. energy: 0.447 local terms energy: -72.135390 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -3.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -105.729165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.729165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.729165 (E_RNA) where: Base-Base interactions energy: -39.989 where: short stacking energy: -33.638 Base-Backbone interact. energy: 0.995 local terms energy: -66.734867 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -1.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -101.411496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.411496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.411496 (E_RNA) where: Base-Base interactions energy: -32.227 where: short stacking energy: -27.394 Base-Backbone interact. energy: -0.506 local terms energy: -68.678162 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -1.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -328.956238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.956238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.956238 (E_RNA) where: Base-Base interactions energy: -218.724 where: short stacking energy: -94.181 Base-Backbone interact. energy: -0.771 local terms energy: -109.461664 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -27.907 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: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -321.459685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.459685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.459685 (E_RNA) where: Base-Base interactions energy: -222.232 where: short stacking energy: -94.241 Base-Backbone interact. energy: -0.409 local terms energy: -98.819503 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -28.523 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: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -308.027601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.027601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.027601 (E_RNA) where: Base-Base interactions energy: -212.656 where: short stacking energy: -96.329 Base-Backbone interact. energy: 0.002 local terms energy: -95.373161 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -27.620 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: 339 Temperature: 1.050000 Total energy: -303.979165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.979165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.979165 (E_RNA) where: Base-Base interactions energy: -204.427 where: short stacking energy: -88.262 Base-Backbone interact. energy: -0.082 local terms energy: -99.471033 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -26.051 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: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -262.174223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.174223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.174223 (E_RNA) where: Base-Base interactions energy: -171.105 where: short stacking energy: -80.078 Base-Backbone interact. energy: -0.659 local terms energy: -90.410202 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -22.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -281.726696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.726696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.726696 (E_RNA) where: Base-Base interactions energy: -181.689 where: short stacking energy: -79.377 Base-Backbone interact. energy: -0.525 local terms energy: -99.512091 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -29.888 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: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -257.790987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.790987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.790987 (E_RNA) where: Base-Base interactions energy: -160.878 where: short stacking energy: -76.583 Base-Backbone interact. energy: -0.044 local terms energy: -96.869760 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -98.077633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.077633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.077633 (E_RNA) where: Base-Base interactions energy: -35.997 where: short stacking energy: -27.130 Base-Backbone interact. energy: -0.121 local terms energy: -61.959571 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -1.263 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: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -99.016044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.016044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.016044 (E_RNA) where: Base-Base interactions energy: -31.263 where: short stacking energy: -26.744 Base-Backbone interact. energy: -0.814 local terms energy: -66.939791 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -6.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -96.014610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.014610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.014610 (E_RNA) where: Base-Base interactions energy: -44.110 where: short stacking energy: -29.213 Base-Backbone interact. energy: -0.287 local terms energy: -51.617504 where: bonds (distance) C4'-P energy: -10.499 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: 1.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -324.153664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.153664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.153664 (E_RNA) where: Base-Base interactions energy: -215.515 where: short stacking energy: -94.440 Base-Backbone interact. energy: -1.462 local terms energy: -107.176447 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -317.687412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.687412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.687412 (E_RNA) where: Base-Base interactions energy: -211.595 where: short stacking energy: -93.054 Base-Backbone interact. energy: -0.299 local terms energy: -105.793497 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -28.954 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: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -305.404072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.404072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.404072 (E_RNA) where: Base-Base interactions energy: -213.404 where: short stacking energy: -88.231 Base-Backbone interact. energy: -0.049 local terms energy: -91.951063 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -25.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -308.676232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.676232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.676232 (E_RNA) where: Base-Base interactions energy: -208.069 where: short stacking energy: -92.834 Base-Backbone interact. energy: -0.016 local terms energy: -100.590793 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -25.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -268.934053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.934053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.934053 (E_RNA) where: Base-Base interactions energy: -183.457 where: short stacking energy: -80.525 Base-Backbone interact. energy: -0.376 local terms energy: -85.100949 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -24.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -258.586901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.586901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.586901 (E_RNA) where: Base-Base interactions energy: -186.978 where: short stacking energy: -77.258 Base-Backbone interact. energy: -0.763 local terms energy: -70.846323 where: bonds (distance) C4'-P energy: -12.507 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -15.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -267.788486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.788486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.788486 (E_RNA) where: Base-Base interactions energy: -178.453 where: short stacking energy: -79.976 Base-Backbone interact. energy: -0.929 local terms energy: -88.407319 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -24.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -156.176547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.176547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.176547 (E_RNA) where: Base-Base interactions energy: -95.263 where: short stacking energy: -42.403 Base-Backbone interact. energy: -0.185 local terms energy: -60.728770 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -10.334 flat angles P-C4'-P energy: -6.506 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: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -108.602722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.602722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.602722 (E_RNA) where: Base-Base interactions energy: -47.117 where: short stacking energy: -43.400 Base-Backbone interact. energy: -0.180 local terms energy: -61.305489 where: bonds (distance) C4'-P energy: -9.493 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -8.148 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: 340 Temperature: 1.350000 Total energy: -93.154102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.154102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.154102 (E_RNA) where: Base-Base interactions energy: -38.510 where: short stacking energy: -36.399 Base-Backbone interact. energy: -0.415 local terms energy: -54.229652 where: bonds (distance) C4'-P energy: -12.129 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -2.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -329.144269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.144269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.144269 (E_RNA) where: Base-Base interactions energy: -225.740 where: short stacking energy: -104.340 Base-Backbone interact. energy: -0.085 local terms energy: -103.319329 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -321.821300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.821300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.821300 (E_RNA) where: Base-Base interactions energy: -218.567 where: short stacking energy: -96.890 Base-Backbone interact. energy: -0.632 local terms energy: -102.622410 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -26.723 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: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -319.674181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.674181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.674181 (E_RNA) where: Base-Base interactions energy: -219.532 where: short stacking energy: -99.355 Base-Backbone interact. energy: -0.045 local terms energy: -100.097607 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -29.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -301.601848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.601848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.601848 (E_RNA) where: Base-Base interactions energy: -201.512 where: short stacking energy: -90.710 Base-Backbone interact. energy: -1.354 local terms energy: -98.735917 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -28.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -284.199917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.199917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.199917 (E_RNA) where: Base-Base interactions energy: -197.906 where: short stacking energy: -86.389 Base-Backbone interact. energy: -0.149 local terms energy: -86.144880 where: bonds (distance) C4'-P energy: -12.195 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -23.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -255.790996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.790996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.790996 (E_RNA) where: Base-Base interactions energy: -164.739 where: short stacking energy: -80.455 Base-Backbone interact. energy: -0.002 local terms energy: -91.050155 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -12.519 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -27.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -266.674120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.674120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.674120 (E_RNA) where: Base-Base interactions energy: -177.881 where: short stacking energy: -83.292 Base-Backbone interact. energy: -0.012 local terms energy: -88.780336 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -9.454 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: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -172.119904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.119904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.119904 (E_RNA) where: Base-Base interactions energy: -98.278 where: short stacking energy: -47.972 Base-Backbone interact. energy: 3.046 local terms energy: -76.887849 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -13.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -99.332277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.332277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.332277 (E_RNA) where: Base-Base interactions energy: -31.640 where: short stacking energy: -31.469 Base-Backbone interact. energy: -0.187 local terms energy: -67.506018 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -5.630 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: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -95.523838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.523838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.523838 (E_RNA) where: Base-Base interactions energy: -37.236 where: short stacking energy: -33.296 Base-Backbone interact. energy: -0.067 local terms energy: -58.220952 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -10.737 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: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -325.090258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.090258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.090258 (E_RNA) where: Base-Base interactions energy: -219.335 where: short stacking energy: -96.945 Base-Backbone interact. energy: -0.391 local terms energy: -105.363596 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -28.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -323.849200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.849200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.849200 (E_RNA) where: Base-Base interactions energy: -221.166 where: short stacking energy: -100.852 Base-Backbone interact. energy: -0.766 local terms energy: -101.917797 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -15.086 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: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -309.982975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.982975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.982975 (E_RNA) where: Base-Base interactions energy: -213.469 where: short stacking energy: -95.176 Base-Backbone interact. energy: -0.476 local terms energy: -96.038501 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -25.991 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: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -303.290628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.290628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.290628 (E_RNA) where: Base-Base interactions energy: -207.859 where: short stacking energy: -96.884 Base-Backbone interact. energy: 0.684 local terms energy: -96.115505 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -29.054 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: 342 Temperature: 1.100000 Total energy: -276.627659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.627659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.627659 (E_RNA) where: Base-Base interactions energy: -182.224 where: short stacking energy: -85.480 Base-Backbone interact. energy: -0.746 local terms energy: -93.658279 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -28.795 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: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -257.906182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.906182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.906182 (E_RNA) where: Base-Base interactions energy: -163.690 where: short stacking energy: -84.695 Base-Backbone interact. energy: -0.952 local terms energy: -93.263916 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -12.600 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: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -275.527015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.527015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.527015 (E_RNA) where: Base-Base interactions energy: -186.155 where: short stacking energy: -73.642 Base-Backbone interact. energy: -0.101 local terms energy: -89.271902 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -23.347 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: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -174.273709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.273709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.273709 (E_RNA) where: Base-Base interactions energy: -102.381 where: short stacking energy: -50.397 Base-Backbone interact. energy: -0.089 local terms energy: -71.803485 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -11.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -98.964142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.964142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.964142 (E_RNA) where: Base-Base interactions energy: -37.453 where: short stacking energy: -33.030 Base-Backbone interact. energy: -0.179 local terms energy: -61.332836 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -11.203 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -5.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -108.302434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.302434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.302434 (E_RNA) where: Base-Base interactions energy: -37.800 where: short stacking energy: -37.900 Base-Backbone interact. energy: -0.305 local terms energy: -70.197834 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -5.366 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: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -322.546240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.546240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.546240 (E_RNA) where: Base-Base interactions energy: -219.180 where: short stacking energy: -96.416 Base-Backbone interact. energy: -0.259 local terms energy: -103.107265 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -29.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -308.734811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.734811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.734811 (E_RNA) where: Base-Base interactions energy: -202.320 where: short stacking energy: -95.341 Base-Backbone interact. energy: -0.159 local terms energy: -106.255165 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -30.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -317.012700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.012700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.012700 (E_RNA) where: Base-Base interactions energy: -209.148 where: short stacking energy: -93.363 Base-Backbone interact. energy: -0.343 local terms energy: -107.521743 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -28.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -316.644457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.644457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.644457 (E_RNA) where: Base-Base interactions energy: -219.802 where: short stacking energy: -98.158 Base-Backbone interact. energy: -0.787 local terms energy: -96.055200 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -276.452107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.452107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.452107 (E_RNA) where: Base-Base interactions energy: -183.256 where: short stacking energy: -69.943 Base-Backbone interact. energy: 0.080 local terms energy: -93.276552 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -21.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -253.855783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.855783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.855783 (E_RNA) where: Base-Base interactions energy: -170.676 where: short stacking energy: -76.058 Base-Backbone interact. energy: 1.558 local terms energy: -84.737975 where: bonds (distance) C4'-P energy: -10.536 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -22.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -266.001445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.001445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.001445 (E_RNA) where: Base-Base interactions energy: -182.490 where: short stacking energy: -68.017 Base-Backbone interact. energy: -0.471 local terms energy: -83.040261 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -19.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -148.431166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.431166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.431166 (E_RNA) where: Base-Base interactions energy: -85.681 where: short stacking energy: -41.951 Base-Backbone interact. energy: -0.486 local terms energy: -62.263302 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -1.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -100.338197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.338197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.338197 (E_RNA) where: Base-Base interactions energy: -32.690 where: short stacking energy: -27.498 Base-Backbone interact. energy: 0.121 local terms energy: -67.769092 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -5.189 tors. eta vs tors. theta energy: -11.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -95.055899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.055899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.055899 (E_RNA) where: Base-Base interactions energy: -35.203 where: short stacking energy: -34.029 Base-Backbone interact. energy: -0.168 local terms energy: -59.685287 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -3.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -327.130774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.130774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.130774 (E_RNA) where: Base-Base interactions energy: -219.333 where: short stacking energy: -99.909 Base-Backbone interact. energy: -0.001 local terms energy: -107.796672 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -30.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -327.415338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.415338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.415338 (E_RNA) where: Base-Base interactions energy: -220.443 where: short stacking energy: -103.373 Base-Backbone interact. energy: -0.001 local terms energy: -106.971509 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -31.809 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: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -306.781763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.781763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.781763 (E_RNA) where: Base-Base interactions energy: -214.626 where: short stacking energy: -95.910 Base-Backbone interact. energy: -0.608 local terms energy: -91.547183 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -5.904 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -310.719470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.719470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.719470 (E_RNA) where: Base-Base interactions energy: -207.050 where: short stacking energy: -93.620 Base-Backbone interact. energy: -0.429 local terms energy: -103.241143 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -28.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -282.699936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.699936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.699936 (E_RNA) where: Base-Base interactions energy: -194.219 where: short stacking energy: -75.973 Base-Backbone interact. energy: -0.251 local terms energy: -88.230689 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -25.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -256.622798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.622798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.622798 (E_RNA) where: Base-Base interactions energy: -170.967 where: short stacking energy: -72.983 Base-Backbone interact. energy: 1.235 local terms energy: -86.890599 where: bonds (distance) C4'-P energy: -10.389 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -15.465 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: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -251.775545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.775545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.775545 (E_RNA) where: Base-Base interactions energy: -160.192 where: short stacking energy: -65.824 Base-Backbone interact. energy: -0.367 local terms energy: -91.215804 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -18.882 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: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -145.227799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.227799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.227799 (E_RNA) where: Base-Base interactions energy: -81.331 where: short stacking energy: -36.199 Base-Backbone interact. energy: -0.220 local terms energy: -63.677108 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -12.039 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -5.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -100.295381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.295381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.295381 (E_RNA) where: Base-Base interactions energy: -51.990 where: short stacking energy: -33.169 Base-Backbone interact. energy: -0.343 local terms energy: -47.962704 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -10.481 flat angles C4'-P-C4' energy: -10.651 flat angles P-C4'-P energy: -13.393 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: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -107.287814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.287814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.287814 (E_RNA) where: Base-Base interactions energy: -44.635 where: short stacking energy: -35.878 Base-Backbone interact. energy: 1.063 local terms energy: -63.715235 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: 1.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -326.155985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.155985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.155985 (E_RNA) where: Base-Base interactions energy: -221.615 where: short stacking energy: -98.147 Base-Backbone interact. energy: -0.467 local terms energy: -104.073243 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -30.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -318.461096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.461096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.461096 (E_RNA) where: Base-Base interactions energy: -211.452 where: short stacking energy: -95.704 Base-Backbone interact. energy: -0.021 local terms energy: -106.988152 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -29.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -319.914602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.914602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.914602 (E_RNA) where: Base-Base interactions energy: -219.355 where: short stacking energy: -103.627 Base-Backbone interact. energy: -0.487 local terms energy: -100.072832 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -307.885692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.885692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.885692 (E_RNA) where: Base-Base interactions energy: -220.646 where: short stacking energy: -88.179 Base-Backbone interact. energy: -0.082 local terms energy: -87.158034 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -27.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -274.339272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.339272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.339272 (E_RNA) where: Base-Base interactions energy: -181.666 where: short stacking energy: -77.935 Base-Backbone interact. energy: -0.062 local terms energy: -92.611223 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -23.004 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: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -246.703451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.703451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.703451 (E_RNA) where: Base-Base interactions energy: -158.985 where: short stacking energy: -66.409 Base-Backbone interact. energy: 1.958 local terms energy: -89.676603 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -20.941 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: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -268.190544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.190544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.190544 (E_RNA) where: Base-Base interactions energy: -172.251 where: short stacking energy: -81.156 Base-Backbone interact. energy: 0.385 local terms energy: -96.324829 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -24.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -98.365119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.365119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.365119 (E_RNA) where: Base-Base interactions energy: -42.143 where: short stacking energy: -35.041 Base-Backbone interact. energy: -0.125 local terms energy: -56.096545 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -12.986 flat angles P-C4'-P energy: -6.822 tors. eta vs tors. theta energy: -2.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -94.435126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.435126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.435126 (E_RNA) where: Base-Base interactions energy: -36.171 where: short stacking energy: -14.907 Base-Backbone interact. energy: -0.357 local terms energy: -57.907278 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -7.423 tors. eta vs tors. theta energy: 3.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -104.730836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.730836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.730836 (E_RNA) where: Base-Base interactions energy: -43.475 where: short stacking energy: -28.577 Base-Backbone interact. energy: -1.269 local terms energy: -59.987466 where: bonds (distance) C4'-P energy: -12.205 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -1.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -325.659813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.659813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.659813 (E_RNA) where: Base-Base interactions energy: -218.554 where: short stacking energy: -101.125 Base-Backbone interact. energy: -0.360 local terms energy: -106.746182 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -29.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -321.056174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.056174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.056174 (E_RNA) where: Base-Base interactions energy: -215.899 where: short stacking energy: -100.413 Base-Backbone interact. energy: -0.020 local terms energy: -105.136482 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -17.179 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: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -318.522474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.522474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.522474 (E_RNA) where: Base-Base interactions energy: -217.762 where: short stacking energy: -93.223 Base-Backbone interact. energy: -0.990 local terms energy: -99.770880 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -311.909212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.909212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.909212 (E_RNA) where: Base-Base interactions energy: -210.977 where: short stacking energy: -94.910 Base-Backbone interact. energy: -0.985 local terms energy: -99.947593 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -29.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -272.132232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.132232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.132232 (E_RNA) where: Base-Base interactions energy: -188.415 where: short stacking energy: -73.000 Base-Backbone interact. energy: 0.556 local terms energy: -84.273296 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -17.549 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: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -279.051374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.051374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.051374 (E_RNA) where: Base-Base interactions energy: -182.411 where: short stacking energy: -91.413 Base-Backbone interact. energy: 0.048 local terms energy: -96.687729 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -27.317 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: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -260.957626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.957626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.957626 (E_RNA) where: Base-Base interactions energy: -182.252 where: short stacking energy: -78.071 Base-Backbone interact. energy: -0.135 local terms energy: -78.570613 where: bonds (distance) C4'-P energy: -10.416 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -16.282 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: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -135.098618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.098618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.098618 (E_RNA) where: Base-Base interactions energy: -68.653 where: short stacking energy: -30.617 Base-Backbone interact. energy: -0.076 local terms energy: -66.369701 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -5.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -115.917252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.917252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.917252 (E_RNA) where: Base-Base interactions energy: -50.014 where: short stacking energy: -42.335 Base-Backbone interact. energy: -0.415 local terms energy: -65.488074 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -7.084 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: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -91.133024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.133024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.133024 (E_RNA) where: Base-Base interactions energy: -35.463 where: short stacking energy: -34.529 Base-Backbone interact. energy: -0.035 local terms energy: -55.634605 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -10.556 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -6.801 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: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -326.830968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.830968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.830968 (E_RNA) where: Base-Base interactions energy: -216.280 where: short stacking energy: -101.212 Base-Backbone interact. energy: -1.546 local terms energy: -109.005062 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -15.301 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: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -318.414708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.414708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.414708 (E_RNA) where: Base-Base interactions energy: -210.862 where: short stacking energy: -102.308 Base-Backbone interact. energy: -0.141 local terms energy: -107.411688 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -31.042 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: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -313.110416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.110416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.110416 (E_RNA) where: Base-Base interactions energy: -209.554 where: short stacking energy: -96.897 Base-Backbone interact. energy: -0.026 local terms energy: -103.529497 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -15.909 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: 347 Temperature: 1.050000 Total energy: -295.544177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.544177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.544177 (E_RNA) where: Base-Base interactions energy: -201.789 where: short stacking energy: -84.097 Base-Backbone interact. energy: -0.592 local terms energy: -93.162659 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -5.765 tors. eta vs tors. theta energy: -29.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -303.666928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.666928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.666928 (E_RNA) where: Base-Base interactions energy: -205.105 where: short stacking energy: -96.251 Base-Backbone interact. energy: -0.591 local terms energy: -97.971287 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -259.773548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.773548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.773548 (E_RNA) where: Base-Base interactions energy: -171.561 where: short stacking energy: -68.963 Base-Backbone interact. energy: -1.169 local terms energy: -87.043086 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -265.170654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.170654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.170654 (E_RNA) where: Base-Base interactions energy: -177.114 where: short stacking energy: -74.811 Base-Backbone interact. energy: -0.288 local terms energy: -87.769109 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -18.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -117.762879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.762879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.762879 (E_RNA) where: Base-Base interactions energy: -55.713 where: short stacking energy: -32.616 Base-Backbone interact. energy: -1.481 local terms energy: -60.568520 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -10.030 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -2.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -104.803426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.803426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.803426 (E_RNA) where: Base-Base interactions energy: -45.154 where: short stacking energy: -40.003 Base-Backbone interact. energy: -0.188 local terms energy: -59.461258 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -3.586 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: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -102.941276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.941276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.941276 (E_RNA) where: Base-Base interactions energy: -40.759 where: short stacking energy: -30.181 Base-Backbone interact. energy: -0.144 local terms energy: -62.037897 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: 1.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -330.521162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.521162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.521162 (E_RNA) where: Base-Base interactions energy: -215.821 where: short stacking energy: -103.903 Base-Backbone interact. energy: -0.283 local terms energy: -114.416682 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -30.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -325.056574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.056574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.056574 (E_RNA) where: Base-Base interactions energy: -217.969 where: short stacking energy: -100.624 Base-Backbone interact. energy: -1.629 local terms energy: -105.458527 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -30.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -317.232701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.232701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.232701 (E_RNA) where: Base-Base interactions energy: -208.952 where: short stacking energy: -98.270 Base-Backbone interact. energy: -0.316 local terms energy: -107.965109 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -32.264 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: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -295.554936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.554936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.554936 (E_RNA) where: Base-Base interactions energy: -203.698 where: short stacking energy: -90.295 Base-Backbone interact. energy: -0.013 local terms energy: -91.844571 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -11.698 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: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -296.624863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.624863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.624863 (E_RNA) where: Base-Base interactions energy: -192.943 where: short stacking energy: -87.385 Base-Backbone interact. energy: -0.457 local terms energy: -103.225478 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -264.053745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.053745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.053745 (E_RNA) where: Base-Base interactions energy: -178.377 where: short stacking energy: -71.973 Base-Backbone interact. energy: -0.890 local terms energy: -84.786393 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -9.225 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -20.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -257.630285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.630285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.630285 (E_RNA) where: Base-Base interactions energy: -171.845 where: short stacking energy: -74.840 Base-Backbone interact. energy: 1.894 local terms energy: -87.679334 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -20.574 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: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -109.183912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.183912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.183912 (E_RNA) where: Base-Base interactions energy: -41.722 where: short stacking energy: -41.722 Base-Backbone interact. energy: 1.303 local terms energy: -68.765219 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -8.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -106.003776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.003776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.003776 (E_RNA) where: Base-Base interactions energy: -49.325 where: short stacking energy: -36.845 Base-Backbone interact. energy: -1.414 local terms energy: -55.264597 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -0.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -106.496330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.496330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.496330 (E_RNA) where: Base-Base interactions energy: -40.962 where: short stacking energy: -38.008 Base-Backbone interact. energy: 0.001 local terms energy: -65.535418 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -6.094 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -7.124 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: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -325.275287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.275287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.275287 (E_RNA) where: Base-Base interactions energy: -221.208 where: short stacking energy: -101.507 Base-Backbone interact. energy: -0.286 local terms energy: -103.781889 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -327.047442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.047442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.047442 (E_RNA) where: Base-Base interactions energy: -222.012 where: short stacking energy: -93.062 Base-Backbone interact. energy: -0.008 local terms energy: -105.027266 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -30.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -315.799094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.799094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.799094 (E_RNA) where: Base-Base interactions energy: -218.612 where: short stacking energy: -102.009 Base-Backbone interact. energy: -0.005 local terms energy: -97.181129 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -30.079 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: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -300.335605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.335605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.335605 (E_RNA) where: Base-Base interactions energy: -198.600 where: short stacking energy: -88.147 Base-Backbone interact. energy: -0.391 local terms energy: -101.343886 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -289.292050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.292050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.292050 (E_RNA) where: Base-Base interactions energy: -195.934 where: short stacking energy: -77.957 Base-Backbone interact. energy: -0.042 local terms energy: -93.316493 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -27.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -264.079231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.079231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.079231 (E_RNA) where: Base-Base interactions energy: -174.288 where: short stacking energy: -79.958 Base-Backbone interact. energy: -0.146 local terms energy: -89.644923 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -246.374587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.374587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.374587 (E_RNA) where: Base-Base interactions energy: -160.994 where: short stacking energy: -66.032 Base-Backbone interact. energy: -0.181 local terms energy: -85.199507 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -18.891 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: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -114.286288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.286288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.286288 (E_RNA) where: Base-Base interactions energy: -34.638 where: short stacking energy: -34.638 Base-Backbone interact. energy: -0.062 local terms energy: -79.586916 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -7.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -109.340390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.340390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.340390 (E_RNA) where: Base-Base interactions energy: -39.130 where: short stacking energy: -31.461 Base-Backbone interact. energy: -0.399 local terms energy: -69.812301 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: 2.195 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: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -92.671080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.671080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.671080 (E_RNA) where: Base-Base interactions energy: -37.225 where: short stacking energy: -37.325 Base-Backbone interact. energy: 0.437 local terms energy: -55.882630 where: bonds (distance) C4'-P energy: -10.521 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: 0.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -322.968022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.968022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.968022 (E_RNA) where: Base-Base interactions energy: -216.946 where: short stacking energy: -96.398 Base-Backbone interact. energy: -0.179 local terms energy: -105.842288 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -16.199 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: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -321.883408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.883408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.883408 (E_RNA) where: Base-Base interactions energy: -216.366 where: short stacking energy: -93.424 Base-Backbone interact. energy: -0.043 local terms energy: -105.474166 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -14.176 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: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -309.699461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.699461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.699461 (E_RNA) where: Base-Base interactions energy: -210.578 where: short stacking energy: -98.695 Base-Backbone interact. energy: -0.280 local terms energy: -98.841247 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -31.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -303.524730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.524730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.524730 (E_RNA) where: Base-Base interactions energy: -203.989 where: short stacking energy: -81.862 Base-Backbone interact. energy: -0.506 local terms energy: -99.029494 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -291.923211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.923211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.923211 (E_RNA) where: Base-Base interactions energy: -197.403 where: short stacking energy: -85.830 Base-Backbone interact. energy: -0.003 local terms energy: -94.517721 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -24.493 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: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -280.983719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.983719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.983719 (E_RNA) where: Base-Base interactions energy: -183.251 where: short stacking energy: -76.104 Base-Backbone interact. energy: -0.071 local terms energy: -97.661344 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -27.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -231.885441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.885441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.885441 (E_RNA) where: Base-Base interactions energy: -145.324 where: short stacking energy: -63.539 Base-Backbone interact. energy: -0.863 local terms energy: -85.698434 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -16.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -139.673160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.673160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.673160 (E_RNA) where: Base-Base interactions energy: -72.224 where: short stacking energy: -42.552 Base-Backbone interact. energy: -0.255 local terms energy: -67.193632 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -5.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -111.259954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.259954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.259954 (E_RNA) where: Base-Base interactions energy: -48.106 where: short stacking energy: -47.595 Base-Backbone interact. energy: -0.089 local terms energy: -63.065302 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -2.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -97.920770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.920770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.920770 (E_RNA) where: Base-Base interactions energy: -31.105 where: short stacking energy: -28.217 Base-Backbone interact. energy: -0.025 local terms energy: -66.790288 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -4.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -326.858045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.858045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.858045 (E_RNA) where: Base-Base interactions energy: -222.366 where: short stacking energy: -102.948 Base-Backbone interact. energy: -1.377 local terms energy: -103.115525 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -29.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -326.466903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.466903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.466903 (E_RNA) where: Base-Base interactions energy: -214.886 where: short stacking energy: -98.846 Base-Backbone interact. energy: -0.060 local terms energy: -111.520726 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -30.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -313.968847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.968847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.968847 (E_RNA) where: Base-Base interactions energy: -207.845 where: short stacking energy: -94.664 Base-Backbone interact. energy: -0.007 local terms energy: -106.117018 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -29.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -303.659601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.659601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.659601 (E_RNA) where: Base-Base interactions energy: -202.868 where: short stacking energy: -93.607 Base-Backbone interact. energy: -0.428 local terms energy: -100.363856 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -24.855 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: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -297.233415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.233415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.233415 (E_RNA) where: Base-Base interactions energy: -196.225 where: short stacking energy: -84.980 Base-Backbone interact. energy: -0.001 local terms energy: -101.007502 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -14.688 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: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -271.101152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.101152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.101152 (E_RNA) where: Base-Base interactions energy: -174.280 where: short stacking energy: -79.926 Base-Backbone interact. energy: -0.634 local terms energy: -96.187514 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -28.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -233.516829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.516829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.516829 (E_RNA) where: Base-Base interactions energy: -151.697 where: short stacking energy: -72.614 Base-Backbone interact. energy: -0.044 local terms energy: -81.775646 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -18.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -117.283227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.283227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.283227 (E_RNA) where: Base-Base interactions energy: -66.355 where: short stacking energy: -41.226 Base-Backbone interact. energy: -0.156 local terms energy: -50.771559 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -3.873 tors. eta vs tors. theta energy: -4.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -106.189314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.189314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.189314 (E_RNA) where: Base-Base interactions energy: -45.432 where: short stacking energy: -45.189 Base-Backbone interact. energy: 1.863 local terms energy: -62.620338 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -6.593 tors. eta vs tors. theta energy: -3.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -92.561470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.561470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.561470 (E_RNA) where: Base-Base interactions energy: -33.575 where: short stacking energy: -33.442 Base-Backbone interact. energy: -0.431 local terms energy: -58.556152 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -5.717 tors. eta vs tors. theta energy: 4.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -325.840219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.840219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.840219 (E_RNA) where: Base-Base interactions energy: -212.088 where: short stacking energy: -97.005 Base-Backbone interact. energy: -0.979 local terms energy: -112.773039 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -19.263 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: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -319.839286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.839286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.839286 (E_RNA) where: Base-Base interactions energy: -214.775 where: short stacking energy: -96.588 Base-Backbone interact. energy: -0.444 local terms energy: -104.620482 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -28.758 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: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -320.711655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.711655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.711655 (E_RNA) where: Base-Base interactions energy: -217.128 where: short stacking energy: -103.066 Base-Backbone interact. energy: -0.007 local terms energy: -103.576925 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -17.745 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: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -307.584226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.584226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.584226 (E_RNA) where: Base-Base interactions energy: -207.375 where: short stacking energy: -90.174 Base-Backbone interact. energy: -1.005 local terms energy: -99.203710 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -27.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -282.945978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.945978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.945978 (E_RNA) where: Base-Base interactions energy: -181.448 where: short stacking energy: -77.356 Base-Backbone interact. energy: -0.140 local terms energy: -101.357897 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -26.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -289.094648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.094648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.094648 (E_RNA) where: Base-Base interactions energy: -191.771 where: short stacking energy: -74.470 Base-Backbone interact. energy: -0.471 local terms energy: -96.852595 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -27.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -256.827814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.827814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.827814 (E_RNA) where: Base-Base interactions energy: -170.261 where: short stacking energy: -78.390 Base-Backbone interact. energy: -0.835 local terms energy: -85.731983 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -20.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -112.033061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.033061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.033061 (E_RNA) where: Base-Base interactions energy: -44.006 where: short stacking energy: -36.794 Base-Backbone interact. energy: -0.084 local terms energy: -67.942770 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -4.286 tors. eta vs tors. theta energy: -8.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -103.226509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.226509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.226509 (E_RNA) where: Base-Base interactions energy: -41.905 where: short stacking energy: -22.119 Base-Backbone interact. energy: -0.126 local terms energy: -61.195950 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: 0.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -93.662808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.662808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.662808 (E_RNA) where: Base-Base interactions energy: -33.508 where: short stacking energy: -32.412 Base-Backbone interact. energy: -0.818 local terms energy: -59.337204 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -0.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -326.408485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.408485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.408485 (E_RNA) where: Base-Base interactions energy: -217.120 where: short stacking energy: -99.669 Base-Backbone interact. energy: -0.383 local terms energy: -108.905041 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -30.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -329.098664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.098664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.098664 (E_RNA) where: Base-Base interactions energy: -215.107 where: short stacking energy: -100.945 Base-Backbone interact. energy: -0.156 local terms energy: -113.835621 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -32.229 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: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -313.184362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.184362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.184362 (E_RNA) where: Base-Base interactions energy: -209.607 where: short stacking energy: -96.828 Base-Backbone interact. energy: -1.370 local terms energy: -102.207637 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -27.496 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: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -309.237667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.237667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.237667 (E_RNA) where: Base-Base interactions energy: -206.673 where: short stacking energy: -93.718 Base-Backbone interact. energy: -0.279 local terms energy: -102.285995 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -31.294 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: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -281.602609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.602609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.602609 (E_RNA) where: Base-Base interactions energy: -189.331 where: short stacking energy: -84.839 Base-Backbone interact. energy: -0.597 local terms energy: -91.674883 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -20.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -264.996694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.996694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.996694 (E_RNA) where: Base-Base interactions energy: -177.220 where: short stacking energy: -69.361 Base-Backbone interact. energy: -0.001 local terms energy: -87.775817 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -22.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -248.389652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.389652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.389652 (E_RNA) where: Base-Base interactions energy: -162.497 where: short stacking energy: -66.928 Base-Backbone interact. energy: -0.175 local terms energy: -85.717862 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -16.627 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: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -109.947760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.947760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.947760 (E_RNA) where: Base-Base interactions energy: -44.980 where: short stacking energy: -38.967 Base-Backbone interact. energy: 2.844 local terms energy: -67.811849 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -6.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -109.211999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.211999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.211999 (E_RNA) where: Base-Base interactions energy: -45.123 where: short stacking energy: -29.392 Base-Backbone interact. energy: -0.145 local terms energy: -63.943546 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -4.681 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: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -96.172012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.172012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.172012 (E_RNA) where: Base-Base interactions energy: -39.023 where: short stacking energy: -29.683 Base-Backbone interact. energy: -0.892 local terms energy: -56.256947 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -10.578 flat angles P-C4'-P energy: 0.561 tors. eta vs tors. theta energy: -6.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -328.077884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.077884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.077884 (E_RNA) where: Base-Base interactions energy: -222.571 where: short stacking energy: -100.643 Base-Backbone interact. energy: -0.986 local terms energy: -104.520595 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -29.970 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: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -319.583433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.583433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.583433 (E_RNA) where: Base-Base interactions energy: -224.047 where: short stacking energy: -100.893 Base-Backbone interact. energy: -0.263 local terms energy: -95.273412 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -29.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -307.349929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.349929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.349929 (E_RNA) where: Base-Base interactions energy: -206.630 where: short stacking energy: -92.495 Base-Backbone interact. energy: -0.007 local terms energy: -100.712213 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -25.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -310.559587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.559587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.559587 (E_RNA) where: Base-Base interactions energy: -207.663 where: short stacking energy: -91.114 Base-Backbone interact. energy: -0.014 local terms energy: -102.882436 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -12.660 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: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -285.825079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.825079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.825079 (E_RNA) where: Base-Base interactions energy: -194.377 where: short stacking energy: -82.519 Base-Backbone interact. energy: -0.011 local terms energy: -91.436945 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -24.909 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: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -266.809187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.809187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.809187 (E_RNA) where: Base-Base interactions energy: -187.732 where: short stacking energy: -72.556 Base-Backbone interact. energy: 0.655 local terms energy: -79.732250 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -17.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -250.908480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.908480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.908480 (E_RNA) where: Base-Base interactions energy: -176.897 where: short stacking energy: -70.914 Base-Backbone interact. energy: -0.085 local terms energy: -73.925888 where: bonds (distance) C4'-P energy: -9.883 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -20.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -108.123212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.123212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.123212 (E_RNA) where: Base-Base interactions energy: -42.672 where: short stacking energy: -36.128 Base-Backbone interact. energy: -1.494 local terms energy: -63.956696 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: 0.215 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: 354 Temperature: 1.300000 Total energy: -106.540936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.540936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.540936 (E_RNA) where: Base-Base interactions energy: -39.284 where: short stacking energy: -39.284 Base-Backbone interact. energy: -0.247 local terms energy: -67.009925 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -14.299 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: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -91.532204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.532204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.532204 (E_RNA) where: Base-Base interactions energy: -35.174 where: short stacking energy: -29.276 Base-Backbone interact. energy: -0.200 local terms energy: -56.158387 where: bonds (distance) C4'-P energy: -11.104 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -5.541 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: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -327.160871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.160871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.160871 (E_RNA) where: Base-Base interactions energy: -227.708 where: short stacking energy: -106.683 Base-Backbone interact. energy: -0.002 local terms energy: -99.450611 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -29.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -319.602856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.602856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.602856 (E_RNA) where: Base-Base interactions energy: -213.730 where: short stacking energy: -96.892 Base-Backbone interact. energy: -0.123 local terms energy: -105.750242 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -28.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -309.941956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.941956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.941956 (E_RNA) where: Base-Base interactions energy: -211.230 where: short stacking energy: -96.072 Base-Backbone interact. energy: -0.594 local terms energy: -98.117907 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -28.139 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: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -301.516619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.516619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.516619 (E_RNA) where: Base-Base interactions energy: -206.541 where: short stacking energy: -93.414 Base-Backbone interact. energy: -0.001 local terms energy: -94.974858 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -27.128 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: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -280.854961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.854961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.854961 (E_RNA) where: Base-Base interactions energy: -185.327 where: short stacking energy: -89.759 Base-Backbone interact. energy: -0.921 local terms energy: -94.606836 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -29.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -258.801315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.801315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.801315 (E_RNA) where: Base-Base interactions energy: -172.415 where: short stacking energy: -71.780 Base-Backbone interact. energy: -0.002 local terms energy: -86.384986 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -23.507 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: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -258.292201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.292201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.292201 (E_RNA) where: Base-Base interactions energy: -170.873 where: short stacking energy: -70.763 Base-Backbone interact. energy: 1.391 local terms energy: -88.810201 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -22.077 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: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -110.990855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.990855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.990855 (E_RNA) where: Base-Base interactions energy: -48.441 where: short stacking energy: -35.497 Base-Backbone interact. energy: -0.030 local terms energy: -62.520445 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -4.161 tors. eta vs tors. theta energy: -0.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -95.393918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.393918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.393918 (E_RNA) where: Base-Base interactions energy: -32.210 where: short stacking energy: -25.848 Base-Backbone interact. energy: 1.064 local terms energy: -64.247949 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: 2.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -87.512211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.512211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.512211 (E_RNA) where: Base-Base interactions energy: -30.400 where: short stacking energy: -21.372 Base-Backbone interact. energy: -0.001 local terms energy: -57.111061 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -9.273 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: 0.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -313.657205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.657205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.657205 (E_RNA) where: Base-Base interactions energy: -211.375 where: short stacking energy: -90.162 Base-Backbone interact. energy: 0.241 local terms energy: -102.522981 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -25.837 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: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -326.120718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.120718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.120718 (E_RNA) where: Base-Base interactions energy: -220.291 where: short stacking energy: -103.347 Base-Backbone interact. energy: -0.002 local terms energy: -105.827678 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -14.768 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: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -320.306233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.306233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.306233 (E_RNA) where: Base-Base interactions energy: -214.299 where: short stacking energy: -98.873 Base-Backbone interact. energy: -0.643 local terms energy: -105.363638 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -301.488121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.488121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.488121 (E_RNA) where: Base-Base interactions energy: -203.954 where: short stacking energy: -84.074 Base-Backbone interact. energy: 0.914 local terms energy: -98.448146 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -26.529 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: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -283.376278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.376278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.376278 (E_RNA) where: Base-Base interactions energy: -194.874 where: short stacking energy: -82.763 Base-Backbone interact. energy: -2.801 local terms energy: -85.701853 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -23.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -261.001635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.001635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.001635 (E_RNA) where: Base-Base interactions energy: -175.557 where: short stacking energy: -67.298 Base-Backbone interact. energy: -0.943 local terms energy: -84.501192 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -25.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -266.795903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.795903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.795903 (E_RNA) where: Base-Base interactions energy: -182.609 where: short stacking energy: -77.248 Base-Backbone interact. energy: -0.006 local terms energy: -84.181609 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -22.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -105.991243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.991243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.991243 (E_RNA) where: Base-Base interactions energy: -46.959 where: short stacking energy: -29.144 Base-Backbone interact. energy: -0.238 local terms energy: -58.795008 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: 0.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -103.516315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.516315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.516315 (E_RNA) where: Base-Base interactions energy: -38.758 where: short stacking energy: -36.767 Base-Backbone interact. energy: -0.166 local terms energy: -64.592193 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -2.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -94.102986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.102986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.102986 (E_RNA) where: Base-Base interactions energy: -36.133 where: short stacking energy: -29.495 Base-Backbone interact. energy: -0.303 local terms energy: -57.667386 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -11.340 flat angles P-C4'-P energy: -10.691 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: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -322.765720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.765720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.765720 (E_RNA) where: Base-Base interactions energy: -212.054 where: short stacking energy: -94.350 Base-Backbone interact. energy: -0.825 local terms energy: -109.886562 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -27.865 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: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -320.468500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.468500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.468500 (E_RNA) where: Base-Base interactions energy: -217.615 where: short stacking energy: -94.574 Base-Backbone interact. energy: -0.015 local terms energy: -102.838551 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -28.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -311.142756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.142756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.142756 (E_RNA) where: Base-Base interactions energy: -213.418 where: short stacking energy: -95.623 Base-Backbone interact. energy: -0.974 local terms energy: -96.750428 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -27.745 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: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -307.635540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.635540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.635540 (E_RNA) where: Base-Base interactions energy: -210.422 where: short stacking energy: -93.205 Base-Backbone interact. energy: -0.012 local terms energy: -97.202282 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -30.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -275.033368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.033368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.033368 (E_RNA) where: Base-Base interactions energy: -187.226 where: short stacking energy: -69.949 Base-Backbone interact. energy: -0.091 local terms energy: -87.716316 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -14.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -266.642823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.642823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.642823 (E_RNA) where: Base-Base interactions energy: -175.129 where: short stacking energy: -74.299 Base-Backbone interact. energy: -0.059 local terms energy: -91.455113 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -23.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -246.978043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.978043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.978043 (E_RNA) where: Base-Base interactions energy: -166.692 where: short stacking energy: -74.988 Base-Backbone interact. energy: -0.349 local terms energy: -79.937083 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -19.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -94.830676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.830676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.830676 (E_RNA) where: Base-Base interactions energy: -25.755 where: short stacking energy: -25.221 Base-Backbone interact. energy: -0.665 local terms energy: -68.410328 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: 1.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -110.267254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.267254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.267254 (E_RNA) where: Base-Base interactions energy: -48.153 where: short stacking energy: -35.234 Base-Backbone interact. energy: -0.165 local terms energy: -61.948633 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -1.479 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: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -90.454384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.454384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.454384 (E_RNA) where: Base-Base interactions energy: -31.021 where: short stacking energy: -30.052 Base-Backbone interact. energy: 0.147 local terms energy: -59.580902 where: bonds (distance) C4'-P energy: -7.384 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -1.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -326.499498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.499498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.499498 (E_RNA) where: Base-Base interactions energy: -214.142 where: short stacking energy: -99.046 Base-Backbone interact. energy: -0.512 local terms energy: -111.846191 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -31.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -327.723075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.723075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.723075 (E_RNA) where: Base-Base interactions energy: -219.709 where: short stacking energy: -102.414 Base-Backbone interact. energy: -1.191 local terms energy: -106.822661 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -320.612299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.612299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.612299 (E_RNA) where: Base-Base interactions energy: -209.577 where: short stacking energy: -92.977 Base-Backbone interact. energy: -0.527 local terms energy: -110.508268 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -29.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -301.688631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.688631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.688631 (E_RNA) where: Base-Base interactions energy: -199.264 where: short stacking energy: -91.438 Base-Backbone interact. energy: -0.576 local terms energy: -101.849389 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -28.675 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: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -289.454740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.454740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.454740 (E_RNA) where: Base-Base interactions energy: -198.285 where: short stacking energy: -88.575 Base-Backbone interact. energy: -0.296 local terms energy: -90.873874 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -26.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -255.928031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.928031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.928031 (E_RNA) where: Base-Base interactions energy: -169.264 where: short stacking energy: -70.695 Base-Backbone interact. energy: -0.237 local terms energy: -86.426931 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -21.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -248.677689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.677689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.677689 (E_RNA) where: Base-Base interactions energy: -164.845 where: short stacking energy: -80.582 Base-Backbone interact. energy: 0.215 local terms energy: -84.048296 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -7.284 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -23.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -103.736006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.736006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.736006 (E_RNA) where: Base-Base interactions energy: -30.552 where: short stacking energy: -29.793 Base-Backbone interact. energy: -0.070 local terms energy: -73.114055 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -3.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -102.377115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.377115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.377115 (E_RNA) where: Base-Base interactions energy: -42.665 where: short stacking energy: -34.427 Base-Backbone interact. energy: -0.905 local terms energy: -58.806167 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: 1.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -104.524027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.524027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.524027 (E_RNA) where: Base-Base interactions energy: -37.552 where: short stacking energy: -33.467 Base-Backbone interact. energy: -0.137 local terms energy: -66.835628 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -1.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -328.886741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.886741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.886741 (E_RNA) where: Base-Base interactions energy: -221.709 where: short stacking energy: -98.496 Base-Backbone interact. energy: -1.582 local terms energy: -105.596510 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -29.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -324.257859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.257859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.257859 (E_RNA) where: Base-Base interactions energy: -217.821 where: short stacking energy: -100.205 Base-Backbone interact. energy: -0.045 local terms energy: -106.392011 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -31.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -310.948597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.948597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.948597 (E_RNA) where: Base-Base interactions energy: -215.201 where: short stacking energy: -101.355 Base-Backbone interact. energy: -1.507 local terms energy: -94.241044 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -26.326 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: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -298.672412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.672412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.672412 (E_RNA) where: Base-Base interactions energy: -202.807 where: short stacking energy: -92.939 Base-Backbone interact. energy: -0.006 local terms energy: -95.858815 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -29.132 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: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -286.882790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.882790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.882790 (E_RNA) where: Base-Base interactions energy: -192.314 where: short stacking energy: -77.689 Base-Backbone interact. energy: -0.762 local terms energy: -93.807517 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -12.722 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: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -274.322695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.322695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.322695 (E_RNA) where: Base-Base interactions energy: -195.271 where: short stacking energy: -69.465 Base-Backbone interact. energy: 0.708 local terms energy: -79.759479 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -11.590 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: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -250.402934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.402934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.402934 (E_RNA) where: Base-Base interactions energy: -176.420 where: short stacking energy: -72.971 Base-Backbone interact. energy: 0.174 local terms energy: -74.156389 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -11.702 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -20.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -121.031829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.031829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.031829 (E_RNA) where: Base-Base interactions energy: -63.951 where: short stacking energy: -26.211 Base-Backbone interact. energy: -0.325 local terms energy: -56.756087 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -7.356 tors. eta vs tors. theta energy: 2.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -103.412308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.412308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.412308 (E_RNA) where: Base-Base interactions energy: -41.311 where: short stacking energy: -33.769 Base-Backbone interact. energy: -0.402 local terms energy: -61.699044 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -4.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -98.631431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.631431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.631431 (E_RNA) where: Base-Base interactions energy: -31.591 where: short stacking energy: -28.036 Base-Backbone interact. energy: -0.126 local terms energy: -66.914537 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -0.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -330.966774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.966774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.966774 (E_RNA) where: Base-Base interactions energy: -223.057 where: short stacking energy: -103.824 Base-Backbone interact. energy: -0.977 local terms energy: -106.932845 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -326.520446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.520446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.520446 (E_RNA) where: Base-Base interactions energy: -218.966 where: short stacking energy: -100.422 Base-Backbone interact. energy: -0.036 local terms energy: -107.518553 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -27.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -312.364936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.364936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.364936 (E_RNA) where: Base-Base interactions energy: -214.240 where: short stacking energy: -97.589 Base-Backbone interact. energy: -0.386 local terms energy: -97.739344 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -27.389 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: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -295.174466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.174466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.174466 (E_RNA) where: Base-Base interactions energy: -203.786 where: short stacking energy: -85.323 Base-Backbone interact. energy: -0.087 local terms energy: -91.301697 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -28.859 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: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -292.474954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.474954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.474954 (E_RNA) where: Base-Base interactions energy: -202.451 where: short stacking energy: -80.473 Base-Backbone interact. energy: -0.106 local terms energy: -89.917922 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -25.809 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: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -286.262911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.262911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.262911 (E_RNA) where: Base-Base interactions energy: -197.508 where: short stacking energy: -79.031 Base-Backbone interact. energy: -0.641 local terms energy: -88.113898 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -258.327203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.327203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.327203 (E_RNA) where: Base-Base interactions energy: -166.431 where: short stacking energy: -80.910 Base-Backbone interact. energy: -0.647 local terms energy: -91.248422 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -20.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -102.802830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.802830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.802830 (E_RNA) where: Base-Base interactions energy: -47.802 where: short stacking energy: -37.557 Base-Backbone interact. energy: -0.255 local terms energy: -54.745007 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -1.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -104.461242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.461242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.461242 (E_RNA) where: Base-Base interactions energy: -43.154 where: short stacking energy: -43.154 Base-Backbone interact. energy: 0.676 local terms energy: -61.983761 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -9.977 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -9.719 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: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -92.388708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.388708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.388708 (E_RNA) where: Base-Base interactions energy: -38.603 where: short stacking energy: -37.887 Base-Backbone interact. energy: -0.225 local terms energy: -53.560531 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -11.926 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -0.388 tors. eta vs tors. theta energy: -10.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -326.888634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.888634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.888634 (E_RNA) where: Base-Base interactions energy: -217.844 where: short stacking energy: -98.093 Base-Backbone interact. energy: -0.608 local terms energy: -108.436935 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -30.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -330.214010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.214010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.214010 (E_RNA) where: Base-Base interactions energy: -223.052 where: short stacking energy: -103.560 Base-Backbone interact. energy: -1.463 local terms energy: -105.698260 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -29.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -319.566316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.566316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.566316 (E_RNA) where: Base-Base interactions energy: -216.044 where: short stacking energy: -96.918 Base-Backbone interact. energy: -0.248 local terms energy: -103.275116 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -275.902449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.902449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.902449 (E_RNA) where: Base-Base interactions energy: -190.107 where: short stacking energy: -77.513 Base-Backbone interact. energy: -0.746 local terms energy: -85.048603 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -12.744 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -298.007479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.007479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.007479 (E_RNA) where: Base-Base interactions energy: -193.541 where: short stacking energy: -89.284 Base-Backbone interact. energy: -0.498 local terms energy: -103.968974 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -277.597363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.597363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.597363 (E_RNA) where: Base-Base interactions energy: -181.162 where: short stacking energy: -68.047 Base-Backbone interact. energy: -0.907 local terms energy: -95.528690 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -20.514 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: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -250.644102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.644102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.644102 (E_RNA) where: Base-Base interactions energy: -170.079 where: short stacking energy: -76.614 Base-Backbone interact. energy: -1.485 local terms energy: -79.080352 where: bonds (distance) C4'-P energy: -8.870 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -10.371 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: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -107.738426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.738426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.738426 (E_RNA) where: Base-Base interactions energy: -42.733 where: short stacking energy: -41.738 Base-Backbone interact. energy: -0.144 local terms energy: -64.860974 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -7.920 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -8.600 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: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -101.840690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.840690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.840690 (E_RNA) where: Base-Base interactions energy: -47.825 where: short stacking energy: -40.927 Base-Backbone interact. energy: -0.212 local terms energy: -53.804404 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -11.203 flat angles P-C4'-P energy: -3.452 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: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -95.036396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.036396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.036396 (E_RNA) where: Base-Base interactions energy: -37.396 where: short stacking energy: -29.937 Base-Backbone interact. energy: -1.149 local terms energy: -56.491140 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -12.782 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -3.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -323.928512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.928512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.928512 (E_RNA) where: Base-Base interactions energy: -217.068 where: short stacking energy: -100.099 Base-Backbone interact. energy: -0.006 local terms energy: -106.855434 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -15.945 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: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -318.476482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.476482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.476482 (E_RNA) where: Base-Base interactions energy: -217.791 where: short stacking energy: -92.625 Base-Backbone interact. energy: -0.569 local terms energy: -100.117315 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -29.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -274.317115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.317115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.317115 (E_RNA) where: Base-Base interactions energy: -176.292 where: short stacking energy: -81.650 Base-Backbone interact. energy: -0.206 local terms energy: -97.819257 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -24.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -304.272053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.272053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.272053 (E_RNA) where: Base-Base interactions energy: -205.931 where: short stacking energy: -89.583 Base-Backbone interact. energy: -1.089 local terms energy: -97.251955 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -13.478 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -29.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -303.126570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.126570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.126570 (E_RNA) where: Base-Base interactions energy: -209.060 where: short stacking energy: -89.021 Base-Backbone interact. energy: 0.507 local terms energy: -94.573791 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -24.773 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: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -252.616904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.616904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.616904 (E_RNA) where: Base-Base interactions energy: -165.325 where: short stacking energy: -64.456 Base-Backbone interact. energy: 0.295 local terms energy: -87.586950 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -17.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -249.555652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.555652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.555652 (E_RNA) where: Base-Base interactions energy: -171.198 where: short stacking energy: -73.776 Base-Backbone interact. energy: -0.371 local terms energy: -77.986526 where: bonds (distance) C4'-P energy: -11.545 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -23.681 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: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -130.098497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.098497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.098497 (E_RNA) where: Base-Base interactions energy: -53.481 where: short stacking energy: -32.599 Base-Backbone interact. energy: -0.254 local terms energy: -76.362818 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -8.964 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: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -105.652210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.652210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.652210 (E_RNA) where: Base-Base interactions energy: -40.169 where: short stacking energy: -30.021 Base-Backbone interact. energy: -0.338 local terms energy: -65.145332 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: 0.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -90.846822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.846822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.846822 (E_RNA) where: Base-Base interactions energy: -34.631 where: short stacking energy: -23.693 Base-Backbone interact. energy: 1.959 local terms energy: -58.175506 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -6.207 tors. eta vs tors. theta energy: -0.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -330.166735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.166735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.166735 (E_RNA) where: Base-Base interactions energy: -220.984 where: short stacking energy: -104.127 Base-Backbone interact. energy: -0.633 local terms energy: -108.550243 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -30.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -316.527068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.527068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.527068 (E_RNA) where: Base-Base interactions energy: -212.354 where: short stacking energy: -94.520 Base-Backbone interact. energy: -0.004 local terms energy: -104.168786 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -29.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -286.785965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.785965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.785965 (E_RNA) where: Base-Base interactions energy: -190.611 where: short stacking energy: -76.146 Base-Backbone interact. energy: -0.043 local terms energy: -96.132046 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -26.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -302.004160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.004160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.004160 (E_RNA) where: Base-Base interactions energy: -204.132 where: short stacking energy: -90.280 Base-Backbone interact. energy: -0.085 local terms energy: -97.787221 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -25.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -288.934326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.934326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.934326 (E_RNA) where: Base-Base interactions energy: -194.443 where: short stacking energy: -84.814 Base-Backbone interact. energy: -0.829 local terms energy: -93.663005 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -7.739 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: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -268.266185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.266185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.266185 (E_RNA) where: Base-Base interactions energy: -187.954 where: short stacking energy: -73.965 Base-Backbone interact. energy: -0.849 local terms energy: -79.462746 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -19.606 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: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -243.891802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.891802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.891802 (E_RNA) where: Base-Base interactions energy: -168.133 where: short stacking energy: -69.360 Base-Backbone interact. energy: -0.174 local terms energy: -75.585033 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -18.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -119.136089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.136089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.136089 (E_RNA) where: Base-Base interactions energy: -49.893 where: short stacking energy: -45.910 Base-Backbone interact. energy: -0.198 local terms energy: -69.044395 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -8.978 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: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -121.832663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.832663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.832663 (E_RNA) where: Base-Base interactions energy: -48.466 where: short stacking energy: -47.172 Base-Backbone interact. energy: -0.052 local terms energy: -73.315003 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -10.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -101.684508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.684508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.684508 (E_RNA) where: Base-Base interactions energy: -45.296 where: short stacking energy: -32.150 Base-Backbone interact. energy: -0.860 local terms energy: -55.528745 where: bonds (distance) C4'-P energy: -11.040 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -1.379 tors. eta vs tors. theta energy: -7.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -315.383672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.383672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.383672 (E_RNA) where: Base-Base interactions energy: -207.497 where: short stacking energy: -100.414 Base-Backbone interact. energy: -0.418 local terms energy: -107.468638 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -29.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -313.802096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.802096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.802096 (E_RNA) where: Base-Base interactions energy: -209.265 where: short stacking energy: -94.832 Base-Backbone interact. energy: -0.058 local terms energy: -104.479188 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -27.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -311.095176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.095176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.095176 (E_RNA) where: Base-Base interactions energy: -216.764 where: short stacking energy: -100.812 Base-Backbone interact. energy: -0.042 local terms energy: -94.288826 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -28.524 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: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -280.780775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.780775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.780775 (E_RNA) where: Base-Base interactions energy: -190.142 where: short stacking energy: -71.715 Base-Backbone interact. energy: -0.093 local terms energy: -90.546131 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -278.452269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.452269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.452269 (E_RNA) where: Base-Base interactions energy: -186.636 where: short stacking energy: -81.846 Base-Backbone interact. energy: -1.343 local terms energy: -90.473041 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -12.713 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: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -268.781910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.781910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.781910 (E_RNA) where: Base-Base interactions energy: -174.877 where: short stacking energy: -85.585 Base-Backbone interact. energy: -0.007 local terms energy: -93.897562 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -21.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -258.332560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.332560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.332560 (E_RNA) where: Base-Base interactions energy: -174.494 where: short stacking energy: -71.180 Base-Backbone interact. energy: 0.029 local terms energy: -83.867707 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -17.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -107.051107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.051107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.051107 (E_RNA) where: Base-Base interactions energy: -42.202 where: short stacking energy: -39.821 Base-Backbone interact. energy: -0.116 local terms energy: -64.733393 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -13.201 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: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -93.907032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.907032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.907032 (E_RNA) where: Base-Base interactions energy: -29.432 where: short stacking energy: -29.432 Base-Backbone interact. energy: -0.157 local terms energy: -64.318025 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: 0.130 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: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -97.091763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.091763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.091763 (E_RNA) where: Base-Base interactions energy: -29.090 where: short stacking energy: -27.490 Base-Backbone interact. energy: 1.641 local terms energy: -69.642841 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -4.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -322.308473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.308473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.308473 (E_RNA) where: Base-Base interactions energy: -211.696 where: short stacking energy: -96.255 Base-Backbone interact. energy: -1.212 local terms energy: -109.400602 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -30.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -321.960343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.960343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.960343 (E_RNA) where: Base-Base interactions energy: -216.182 where: short stacking energy: -98.055 Base-Backbone interact. energy: -0.447 local terms energy: -105.331254 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -29.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -303.869537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.869537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.869537 (E_RNA) where: Base-Base interactions energy: -202.435 where: short stacking energy: -89.215 Base-Backbone interact. energy: -0.771 local terms energy: -100.664237 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -24.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -280.817596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.817596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.817596 (E_RNA) where: Base-Base interactions energy: -196.093 where: short stacking energy: -77.344 Base-Backbone interact. energy: -0.509 local terms energy: -84.215263 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -22.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -275.576765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.576765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.576765 (E_RNA) where: Base-Base interactions energy: -180.743 where: short stacking energy: -76.523 Base-Backbone interact. energy: -0.724 local terms energy: -94.110053 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -273.844898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.844898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.844898 (E_RNA) where: Base-Base interactions energy: -192.656 where: short stacking energy: -69.876 Base-Backbone interact. energy: -1.329 local terms energy: -79.859480 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -15.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -269.676451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.676451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.676451 (E_RNA) where: Base-Base interactions energy: -179.291 where: short stacking energy: -83.005 Base-Backbone interact. energy: -0.142 local terms energy: -90.242717 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -22.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -121.892527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.892527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.892527 (E_RNA) where: Base-Base interactions energy: -51.140 where: short stacking energy: -47.419 Base-Backbone interact. energy: 1.009 local terms energy: -71.761390 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -12.803 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -9.420 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: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -97.538868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.538868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.538868 (E_RNA) where: Base-Base interactions energy: -35.671 where: short stacking energy: -32.359 Base-Backbone interact. energy: -0.588 local terms energy: -61.280631 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -12.446 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -0.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -95.989988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.989988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.989988 (E_RNA) where: Base-Base interactions energy: -32.964 where: short stacking energy: -33.564 Base-Backbone interact. energy: -0.291 local terms energy: -62.734628 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -12.337 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -5.496 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: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -327.300688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.300688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.300688 (E_RNA) where: Base-Base interactions energy: -214.601 where: short stacking energy: -97.064 Base-Backbone interact. energy: -0.028 local terms energy: -112.672225 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -32.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -318.884660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.884660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.884660 (E_RNA) where: Base-Base interactions energy: -213.805 where: short stacking energy: -96.329 Base-Backbone interact. energy: -0.006 local terms energy: -105.074199 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -28.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -308.306660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.306660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.306660 (E_RNA) where: Base-Base interactions energy: -208.573 where: short stacking energy: -90.040 Base-Backbone interact. energy: -0.207 local terms energy: -99.526676 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -28.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -282.257558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.257558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.257558 (E_RNA) where: Base-Base interactions energy: -190.844 where: short stacking energy: -73.907 Base-Backbone interact. energy: -0.176 local terms energy: -91.237868 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -25.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -272.809789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.809789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.809789 (E_RNA) where: Base-Base interactions energy: -188.715 where: short stacking energy: -72.632 Base-Backbone interact. energy: -0.478 local terms energy: -83.616994 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -277.636093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.636093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.636093 (E_RNA) where: Base-Base interactions energy: -189.712 where: short stacking energy: -72.394 Base-Backbone interact. energy: -0.988 local terms energy: -86.935816 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -22.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -211.483429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.483429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.483429 (E_RNA) where: Base-Base interactions energy: -133.016 where: short stacking energy: -59.893 Base-Backbone interact. energy: -1.003 local terms energy: -77.463879 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -13.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -124.962959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.962959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.962959 (E_RNA) where: Base-Base interactions energy: -55.176 where: short stacking energy: -37.936 Base-Backbone interact. energy: 0.301 local terms energy: -70.088667 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -4.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -103.539501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.539501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.539501 (E_RNA) where: Base-Base interactions energy: -44.365 where: short stacking energy: -44.365 Base-Backbone interact. energy: -0.304 local terms energy: -58.870105 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -14.020 flat angles C4'-P-C4' energy: -8.343 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -9.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -96.168870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.168870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.168870 (E_RNA) where: Base-Base interactions energy: -32.043 where: short stacking energy: -24.945 Base-Backbone interact. energy: -0.030 local terms energy: -64.095851 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: 2.099 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: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -314.959769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.959769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.959769 (E_RNA) where: Base-Base interactions energy: -214.563 where: short stacking energy: -92.091 Base-Backbone interact. energy: -0.713 local terms energy: -99.683008 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -15.505 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: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -320.457065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.457065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.457065 (E_RNA) where: Base-Base interactions energy: -220.312 where: short stacking energy: -101.708 Base-Backbone interact. energy: -0.021 local terms energy: -100.123508 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -29.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -310.143615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.143615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.143615 (E_RNA) where: Base-Base interactions energy: -206.458 where: short stacking energy: -95.191 Base-Backbone interact. energy: -0.292 local terms energy: -103.393388 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -28.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -289.261283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.261283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.261283 (E_RNA) where: Base-Base interactions energy: -202.838 where: short stacking energy: -75.830 Base-Backbone interact. energy: -0.587 local terms energy: -85.837036 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -22.392 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: 367 Temperature: 1.100000 Total energy: -284.123035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.123035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.123035 (E_RNA) where: Base-Base interactions energy: -188.058 where: short stacking energy: -79.022 Base-Backbone interact. energy: -0.405 local terms energy: -95.660176 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -24.173 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: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -281.052366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.052366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.052366 (E_RNA) where: Base-Base interactions energy: -186.999 where: short stacking energy: -81.805 Base-Backbone interact. energy: -2.634 local terms energy: -91.419635 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -14.257 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: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -196.352888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.352888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.352888 (E_RNA) where: Base-Base interactions energy: -127.623 where: short stacking energy: -61.286 Base-Backbone interact. energy: 2.361 local terms energy: -71.091359 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -6.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -99.771192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.771192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.771192 (E_RNA) where: Base-Base interactions energy: -39.550 where: short stacking energy: -32.905 Base-Backbone interact. energy: -0.392 local terms energy: -59.829341 where: bonds (distance) C4'-P energy: -10.909 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -104.131875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.131875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.131875 (E_RNA) where: Base-Base interactions energy: -46.784 where: short stacking energy: -43.662 Base-Backbone interact. energy: 0.706 local terms energy: -58.054088 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -11.620 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -3.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -89.977664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.977664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.977664 (E_RNA) where: Base-Base interactions energy: -32.604 where: short stacking energy: -32.219 Base-Backbone interact. energy: -0.213 local terms energy: -57.160472 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -11.146 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: 0.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -324.045409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.045409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.045409 (E_RNA) where: Base-Base interactions energy: -229.061 where: short stacking energy: -101.594 Base-Backbone interact. energy: -0.229 local terms energy: -94.756130 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -30.451 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: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -319.386097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.386097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.386097 (E_RNA) where: Base-Base interactions energy: -213.101 where: short stacking energy: -93.679 Base-Backbone interact. energy: -0.221 local terms energy: -106.064303 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -29.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -318.791056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.791056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.791056 (E_RNA) where: Base-Base interactions energy: -213.284 where: short stacking energy: -95.945 Base-Backbone interact. energy: -0.038 local terms energy: -105.469557 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -281.684440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.684440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.684440 (E_RNA) where: Base-Base interactions energy: -197.272 where: short stacking energy: -81.079 Base-Backbone interact. energy: -0.305 local terms energy: -84.107590 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -23.714 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: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -278.801941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.801941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.801941 (E_RNA) where: Base-Base interactions energy: -187.658 where: short stacking energy: -79.288 Base-Backbone interact. energy: -0.727 local terms energy: -90.416960 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -14.414 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: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -272.990445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.990445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.990445 (E_RNA) where: Base-Base interactions energy: -187.749 where: short stacking energy: -68.272 Base-Backbone interact. energy: -0.171 local terms energy: -85.070275 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -24.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -224.593093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.593093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.593093 (E_RNA) where: Base-Base interactions energy: -148.406 where: short stacking energy: -66.843 Base-Backbone interact. energy: -0.134 local terms energy: -76.053050 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -17.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -101.096535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.096535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.096535 (E_RNA) where: Base-Base interactions energy: -35.646 where: short stacking energy: -27.839 Base-Backbone interact. energy: -0.184 local terms energy: -65.266975 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -2.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -109.014913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.014913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.014913 (E_RNA) where: Base-Base interactions energy: -38.720 where: short stacking energy: -38.720 Base-Backbone interact. energy: -0.362 local terms energy: -69.933657 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -5.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -95.622846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.622846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.622846 (E_RNA) where: Base-Base interactions energy: -40.578 where: short stacking energy: -28.189 Base-Backbone interact. energy: 0.142 local terms energy: -55.186918 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -8.404 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: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -333.464332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.464332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.464332 (E_RNA) where: Base-Base interactions energy: -225.421 where: short stacking energy: -98.184 Base-Backbone interact. energy: -0.755 local terms energy: -107.288283 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -28.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -322.689878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.689878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.689878 (E_RNA) where: Base-Base interactions energy: -218.802 where: short stacking energy: -98.133 Base-Backbone interact. energy: -0.122 local terms energy: -103.766142 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -13.346 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: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -314.942578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.942578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.942578 (E_RNA) where: Base-Base interactions energy: -208.395 where: short stacking energy: -103.447 Base-Backbone interact. energy: -0.828 local terms energy: -105.719741 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -28.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -293.282817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.282817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.282817 (E_RNA) where: Base-Base interactions energy: -197.237 where: short stacking energy: -81.595 Base-Backbone interact. energy: -0.662 local terms energy: -95.383181 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -28.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -276.865729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.865729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.865729 (E_RNA) where: Base-Base interactions energy: -196.885 where: short stacking energy: -88.501 Base-Backbone interact. energy: -0.122 local terms energy: -79.859192 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -22.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -229.238532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.238532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.238532 (E_RNA) where: Base-Base interactions energy: -140.097 where: short stacking energy: -70.307 Base-Backbone interact. energy: -0.505 local terms energy: -88.636690 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -20.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -230.594470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.594470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.594470 (E_RNA) where: Base-Base interactions energy: -150.939 where: short stacking energy: -60.191 Base-Backbone interact. energy: -0.241 local terms energy: -79.414759 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -12.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -109.421680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.421680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.421680 (E_RNA) where: Base-Base interactions energy: -39.354 where: short stacking energy: -26.264 Base-Backbone interact. energy: -0.658 local terms energy: -69.410168 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: 0.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -104.137542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.137542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.137542 (E_RNA) where: Base-Base interactions energy: -46.645 where: short stacking energy: -46.464 Base-Backbone interact. energy: -0.068 local terms energy: -57.424620 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -12.077 flat angles C4'-P-C4' energy: -11.893 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -6.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -111.965783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.965783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.965783 (E_RNA) where: Base-Base interactions energy: -53.867 where: short stacking energy: -43.321 Base-Backbone interact. energy: -0.390 local terms energy: -57.708849 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -5.700 tors. eta vs tors. theta energy: -6.889 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: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -324.201461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.201461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.201461 (E_RNA) where: Base-Base interactions energy: -215.725 where: short stacking energy: -100.364 Base-Backbone interact. energy: -1.956 local terms energy: -106.520476 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -15.433 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: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -327.425093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.425093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.425093 (E_RNA) where: Base-Base interactions energy: -224.624 where: short stacking energy: -102.755 Base-Backbone interact. energy: -0.006 local terms energy: -102.795215 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -29.915 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: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -321.032219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.032219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.032219 (E_RNA) where: Base-Base interactions energy: -220.268 where: short stacking energy: -99.730 Base-Backbone interact. energy: -0.805 local terms energy: -99.959657 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -29.175 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: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -278.975362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.975362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.975362 (E_RNA) where: Base-Base interactions energy: -187.575 where: short stacking energy: -81.795 Base-Backbone interact. energy: -0.563 local terms energy: -90.836742 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -25.769 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: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -303.905640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.905640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.905640 (E_RNA) where: Base-Base interactions energy: -204.489 where: short stacking energy: -94.032 Base-Backbone interact. energy: -0.004 local terms energy: -99.412852 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -15.384 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: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -214.436390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.436390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.436390 (E_RNA) where: Base-Base interactions energy: -141.567 where: short stacking energy: -57.840 Base-Backbone interact. energy: -0.596 local terms energy: -72.272749 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -6.919 tors. eta vs tors. theta energy: -11.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -230.757343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.757343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.757343 (E_RNA) where: Base-Base interactions energy: -150.234 where: short stacking energy: -63.323 Base-Backbone interact. energy: 5.257 local terms energy: -85.781073 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -15.582 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: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -104.683902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.683902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.683902 (E_RNA) where: Base-Base interactions energy: -45.257 where: short stacking energy: -43.200 Base-Backbone interact. energy: -0.489 local terms energy: -58.937702 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -4.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -98.629855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.629855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.629855 (E_RNA) where: Base-Base interactions energy: -40.857 where: short stacking energy: -36.480 Base-Backbone interact. energy: -0.485 local terms energy: -57.287949 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -11.618 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: 0.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -97.916382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.916382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.916382 (E_RNA) where: Base-Base interactions energy: -24.371 where: short stacking energy: -22.806 Base-Backbone interact. energy: -0.349 local terms energy: -73.195885 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -2.716 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: 371 Temperature: 0.900000 Total energy: -325.740238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.740238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.740238 (E_RNA) where: Base-Base interactions energy: -214.111 where: short stacking energy: -93.580 Base-Backbone interact. energy: -0.013 local terms energy: -111.615747 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -320.024179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.024179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.024179 (E_RNA) where: Base-Base interactions energy: -217.308 where: short stacking energy: -98.386 Base-Backbone interact. energy: -0.004 local terms energy: -102.712174 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -13.970 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: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -318.041659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.041659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.041659 (E_RNA) where: Base-Base interactions energy: -210.297 where: short stacking energy: -97.175 Base-Backbone interact. energy: -0.211 local terms energy: -107.533639 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -30.521 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: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -281.418061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.418061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.418061 (E_RNA) where: Base-Base interactions energy: -190.870 where: short stacking energy: -80.067 Base-Backbone interact. energy: -0.494 local terms energy: -90.054271 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -26.511 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: 371 Temperature: 1.100000 Total energy: -262.121432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.121432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.121432 (E_RNA) where: Base-Base interactions energy: -176.845 where: short stacking energy: -64.579 Base-Backbone interact. energy: -0.063 local terms energy: -85.213187 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -22.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -222.065313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.065313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.065313 (E_RNA) where: Base-Base interactions energy: -141.214 where: short stacking energy: -59.477 Base-Backbone interact. energy: -0.009 local terms energy: -80.841465 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -12.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -208.378427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.378427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.378427 (E_RNA) where: Base-Base interactions energy: -134.339 where: short stacking energy: -55.881 Base-Backbone interact. energy: -0.229 local terms energy: -73.810335 where: bonds (distance) C4'-P energy: -10.121 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -13.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -122.847178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.847178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.847178 (E_RNA) where: Base-Base interactions energy: -56.232 where: short stacking energy: -31.232 Base-Backbone interact. energy: -0.274 local terms energy: -66.340839 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: 3.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -105.547018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.547018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.547018 (E_RNA) where: Base-Base interactions energy: -38.224 where: short stacking energy: -38.224 Base-Backbone interact. energy: -0.236 local terms energy: -67.087009 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -3.624 tors. eta vs tors. theta energy: -3.481 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: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -104.174785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.174785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.174785 (E_RNA) where: Base-Base interactions energy: -37.341 where: short stacking energy: -29.890 Base-Backbone interact. energy: -0.238 local terms energy: -66.596451 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -3.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -324.248389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.248389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.248389 (E_RNA) where: Base-Base interactions energy: -214.555 where: short stacking energy: -96.699 Base-Backbone interact. energy: -1.736 local terms energy: -107.957273 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -29.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -323.599152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.599152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.599152 (E_RNA) where: Base-Base interactions energy: -210.604 where: short stacking energy: -96.978 Base-Backbone interact. energy: -0.907 local terms energy: -112.088195 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -31.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -314.059665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.059665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.059665 (E_RNA) where: Base-Base interactions energy: -212.757 where: short stacking energy: -96.962 Base-Backbone interact. energy: -0.002 local terms energy: -101.300242 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -28.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -285.178685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.178685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.178685 (E_RNA) where: Base-Base interactions energy: -186.471 where: short stacking energy: -78.583 Base-Backbone interact. energy: -1.561 local terms energy: -97.146215 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -263.967360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.967360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.967360 (E_RNA) where: Base-Base interactions energy: -170.141 where: short stacking energy: -81.850 Base-Backbone interact. energy: -0.001 local terms energy: -93.825573 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -12.566 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -227.800608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.800608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.800608 (E_RNA) where: Base-Base interactions energy: -147.766 where: short stacking energy: -69.862 Base-Backbone interact. energy: 1.023 local terms energy: -81.057554 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -11.041 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -15.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -247.913780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.913780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.913780 (E_RNA) where: Base-Base interactions energy: -159.809 where: short stacking energy: -70.952 Base-Backbone interact. energy: -0.037 local terms energy: -88.067705 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -23.987 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: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -105.223101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.223101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.223101 (E_RNA) where: Base-Base interactions energy: -51.828 where: short stacking energy: -36.037 Base-Backbone interact. energy: -0.415 local terms energy: -52.979812 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -2.927 tors. eta vs tors. theta energy: -1.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -139.580158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.580158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.580158 (E_RNA) where: Base-Base interactions energy: -72.294 where: short stacking energy: -36.274 Base-Backbone interact. energy: 0.457 local terms energy: -67.743056 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -11.776 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -8.694 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: 372 Temperature: 1.350000 Total energy: -86.070149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.070149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.070149 (E_RNA) where: Base-Base interactions energy: -30.557 where: short stacking energy: -24.387 Base-Backbone interact. energy: -0.367 local terms energy: -55.146138 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -7.737 tors. eta vs tors. theta energy: 4.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -328.540501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.540501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.540501 (E_RNA) where: Base-Base interactions energy: -221.620 where: short stacking energy: -99.601 Base-Backbone interact. energy: -0.043 local terms energy: -106.876792 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -29.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -304.974808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.974808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.974808 (E_RNA) where: Base-Base interactions energy: -204.948 where: short stacking energy: -89.428 Base-Backbone interact. energy: -0.824 local terms energy: -99.202923 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -29.943 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: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -311.498016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.498016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.498016 (E_RNA) where: Base-Base interactions energy: -205.641 where: short stacking energy: -91.686 Base-Backbone interact. energy: -0.063 local terms energy: -105.794307 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -29.956 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: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -292.495913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.495913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.495913 (E_RNA) where: Base-Base interactions energy: -193.153 where: short stacking energy: -84.951 Base-Backbone interact. energy: -0.403 local terms energy: -98.940423 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -14.405 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: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -281.066130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.066130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.066130 (E_RNA) where: Base-Base interactions energy: -189.453 where: short stacking energy: -87.331 Base-Backbone interact. energy: -0.501 local terms energy: -91.111908 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -12.655 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -27.300 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: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -264.138763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.138763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.138763 (E_RNA) where: Base-Base interactions energy: -177.002 where: short stacking energy: -70.663 Base-Backbone interact. energy: -1.244 local terms energy: -85.892377 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -21.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -253.359633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.359633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.359633 (E_RNA) where: Base-Base interactions energy: -175.392 where: short stacking energy: -75.032 Base-Backbone interact. energy: 0.466 local terms energy: -78.433911 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -23.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -116.772512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.772512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.772512 (E_RNA) where: Base-Base interactions energy: -51.388 where: short stacking energy: -44.239 Base-Backbone interact. energy: -0.201 local terms energy: -65.183719 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -3.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -98.387445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.387445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.387445 (E_RNA) where: Base-Base interactions energy: -44.036 where: short stacking energy: -29.104 Base-Backbone interact. energy: -0.101 local terms energy: -54.250358 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -12.555 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: 3.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -160.791989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.791989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.791989 (E_RNA) where: Base-Base interactions energy: -90.113 where: short stacking energy: -51.786 Base-Backbone interact. energy: -0.213 local terms energy: -70.465737 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -7.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -336.773543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.773543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.773543 (E_RNA) where: Base-Base interactions energy: -233.362 where: short stacking energy: -106.432 Base-Backbone interact. energy: -0.697 local terms energy: -102.714316 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -321.380821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.380821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.380821 (E_RNA) where: Base-Base interactions energy: -211.617 where: short stacking energy: -95.660 Base-Backbone interact. energy: -0.505 local terms energy: -109.258017 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -30.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -313.206798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.206798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.206798 (E_RNA) where: Base-Base interactions energy: -211.885 where: short stacking energy: -100.218 Base-Backbone interact. energy: -0.043 local terms energy: -101.278407 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -28.937 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: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -279.059631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.059631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.059631 (E_RNA) where: Base-Base interactions energy: -192.540 where: short stacking energy: -80.239 Base-Backbone interact. energy: -0.112 local terms energy: -86.408048 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -18.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -279.798280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.798280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.798280 (E_RNA) where: Base-Base interactions energy: -195.858 where: short stacking energy: -88.915 Base-Backbone interact. energy: -1.033 local terms energy: -82.907713 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -12.157 flat angles C4'-P-C4' energy: -14.089 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -27.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -265.458137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.458137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.458137 (E_RNA) where: Base-Base interactions energy: -174.534 where: short stacking energy: -73.165 Base-Backbone interact. energy: -0.001 local terms energy: -90.923900 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -24.061 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: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -245.053781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.053781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.053781 (E_RNA) where: Base-Base interactions energy: -166.199 where: short stacking energy: -67.829 Base-Backbone interact. energy: -0.008 local terms energy: -78.846968 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -18.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -109.833560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.833560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.833560 (E_RNA) where: Base-Base interactions energy: -39.979 where: short stacking energy: -37.175 Base-Backbone interact. energy: -0.226 local terms energy: -69.628475 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: 0.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -142.758367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.758367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.758367 (E_RNA) where: Base-Base interactions energy: -75.113 where: short stacking energy: -35.944 Base-Backbone interact. energy: -0.154 local terms energy: -67.490889 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -11.481 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -4.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -100.160454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.160454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.160454 (E_RNA) where: Base-Base interactions energy: -30.139 where: short stacking energy: -21.852 Base-Backbone interact. energy: -0.326 local terms energy: -69.695522 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -3.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -333.737948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.737948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.737948 (E_RNA) where: Base-Base interactions energy: -225.957 where: short stacking energy: -99.971 Base-Backbone interact. energy: -0.394 local terms energy: -107.386507 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -28.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -325.647983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.647983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.647983 (E_RNA) where: Base-Base interactions energy: -214.421 where: short stacking energy: -98.283 Base-Backbone interact. energy: -0.014 local terms energy: -111.212696 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -31.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -317.264966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.264966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.264966 (E_RNA) where: Base-Base interactions energy: -222.422 where: short stacking energy: -100.080 Base-Backbone interact. energy: 0.090 local terms energy: -94.932896 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -27.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -296.459893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.459893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.459893 (E_RNA) where: Base-Base interactions energy: -197.774 where: short stacking energy: -78.331 Base-Backbone interact. energy: -0.052 local terms energy: -98.633678 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -26.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -272.934764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.934764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.934764 (E_RNA) where: Base-Base interactions energy: -183.817 where: short stacking energy: -77.056 Base-Backbone interact. energy: 1.086 local terms energy: -90.204513 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -249.169950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.169950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.169950 (E_RNA) where: Base-Base interactions energy: -168.973 where: short stacking energy: -74.228 Base-Backbone interact. energy: -0.375 local terms energy: -79.822259 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -13.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -269.972626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.972626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.972626 (E_RNA) where: Base-Base interactions energy: -181.852 where: short stacking energy: -73.912 Base-Backbone interact. energy: -0.158 local terms energy: -87.962419 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -22.505 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: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -184.545036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.545036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.545036 (E_RNA) where: Base-Base interactions energy: -106.789 where: short stacking energy: -63.492 Base-Backbone interact. energy: -0.566 local terms energy: -77.190374 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -13.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -102.081392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.081392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.081392 (E_RNA) where: Base-Base interactions energy: -35.499 where: short stacking energy: -31.812 Base-Backbone interact. energy: 0.552 local terms energy: -67.134608 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -6.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -101.333126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.333126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.333126 (E_RNA) where: Base-Base interactions energy: -42.650 where: short stacking energy: -33.407 Base-Backbone interact. energy: -0.135 local terms energy: -58.548433 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: 1.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -328.201768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.201768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.201768 (E_RNA) where: Base-Base interactions energy: -221.144 where: short stacking energy: -102.528 Base-Backbone interact. energy: -0.941 local terms energy: -106.116967 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -33.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -322.781323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.781323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.781323 (E_RNA) where: Base-Base interactions energy: -215.501 where: short stacking energy: -97.189 Base-Backbone interact. energy: -2.340 local terms energy: -104.939980 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -27.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -307.246810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.246810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.246810 (E_RNA) where: Base-Base interactions energy: -205.495 where: short stacking energy: -92.667 Base-Backbone interact. energy: -2.578 local terms energy: -99.174184 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -29.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -295.621228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.621228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.621228 (E_RNA) where: Base-Base interactions energy: -197.626 where: short stacking energy: -78.552 Base-Backbone interact. energy: -0.688 local terms energy: -97.307430 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -27.361 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: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -264.476742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.476742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.476742 (E_RNA) where: Base-Base interactions energy: -189.322 where: short stacking energy: -88.969 Base-Backbone interact. energy: -0.066 local terms energy: -75.089104 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -10.364 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -20.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -278.251470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.251470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.251470 (E_RNA) where: Base-Base interactions energy: -195.101 where: short stacking energy: -79.158 Base-Backbone interact. energy: -0.375 local terms energy: -82.775515 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -8.213 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: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -242.026919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.026919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.026919 (E_RNA) where: Base-Base interactions energy: -155.429 where: short stacking energy: -75.199 Base-Backbone interact. energy: -1.976 local terms energy: -84.621973 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -19.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -164.371158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.371158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.371158 (E_RNA) where: Base-Base interactions energy: -92.947 where: short stacking energy: -45.533 Base-Backbone interact. energy: 0.560 local terms energy: -71.983737 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -7.389 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: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -111.877984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.877984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.877984 (E_RNA) where: Base-Base interactions energy: -45.412 where: short stacking energy: -30.068 Base-Backbone interact. energy: 1.046 local terms energy: -67.511808 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -92.932853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.932853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.932853 (E_RNA) where: Base-Base interactions energy: -32.394 where: short stacking energy: -30.437 Base-Backbone interact. energy: -0.261 local terms energy: -60.278533 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -2.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -322.131932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.131932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.131932 (E_RNA) where: Base-Base interactions energy: -218.297 where: short stacking energy: -97.018 Base-Backbone interact. energy: -0.169 local terms energy: -103.665515 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -27.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -321.119883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.119883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.119883 (E_RNA) where: Base-Base interactions energy: -219.979 where: short stacking energy: -97.056 Base-Backbone interact. energy: -0.159 local terms energy: -100.982389 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -30.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -315.168463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.168463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.168463 (E_RNA) where: Base-Base interactions energy: -214.991 where: short stacking energy: -100.233 Base-Backbone interact. energy: -0.003 local terms energy: -100.174577 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -26.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -288.851846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.851846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.851846 (E_RNA) where: Base-Base interactions energy: -202.537 where: short stacking energy: -91.175 Base-Backbone interact. energy: -0.074 local terms energy: -86.240400 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -11.735 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -25.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -301.885445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.885445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.885445 (E_RNA) where: Base-Base interactions energy: -206.385 where: short stacking energy: -95.243 Base-Backbone interact. energy: -1.135 local terms energy: -94.365004 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -245.616443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.616443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.616443 (E_RNA) where: Base-Base interactions energy: -164.478 where: short stacking energy: -73.821 Base-Backbone interact. energy: 0.033 local terms energy: -81.171037 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -14.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -258.662781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.662781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.662781 (E_RNA) where: Base-Base interactions energy: -169.548 where: short stacking energy: -70.441 Base-Backbone interact. energy: -0.128 local terms energy: -88.986822 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -171.048494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.048494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.048494 (E_RNA) where: Base-Base interactions energy: -102.898 where: short stacking energy: -57.529 Base-Backbone interact. energy: -0.524 local terms energy: -67.626148 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -7.451 tors. eta vs tors. theta energy: -6.336 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: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -117.904678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.904678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.904678 (E_RNA) where: Base-Base interactions energy: -45.396 where: short stacking energy: -35.953 Base-Backbone interact. energy: -0.194 local terms energy: -72.314475 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -2.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -101.194951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.194951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.194951 (E_RNA) where: Base-Base interactions energy: -41.231 where: short stacking energy: -27.769 Base-Backbone interact. energy: 1.502 local terms energy: -61.465826 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -9.207 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: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -326.595361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.595361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.595361 (E_RNA) where: Base-Base interactions energy: -225.113 where: short stacking energy: -105.036 Base-Backbone interact. energy: -0.494 local terms energy: -100.988598 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -29.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -325.241845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.241845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.241845 (E_RNA) where: Base-Base interactions energy: -221.548 where: short stacking energy: -98.633 Base-Backbone interact. energy: -2.802 local terms energy: -100.892311 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -28.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -317.092863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.092863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.092863 (E_RNA) where: Base-Base interactions energy: -210.061 where: short stacking energy: -91.285 Base-Backbone interact. energy: -1.641 local terms energy: -105.390955 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -32.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -296.205407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.205407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.205407 (E_RNA) where: Base-Base interactions energy: -191.175 where: short stacking energy: -80.065 Base-Backbone interact. energy: -0.007 local terms energy: -105.023878 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -25.787 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: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -289.320166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.320166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.320166 (E_RNA) where: Base-Base interactions energy: -196.471 where: short stacking energy: -92.275 Base-Backbone interact. energy: -0.011 local terms energy: -92.838140 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -25.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -263.571562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.571562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.571562 (E_RNA) where: Base-Base interactions energy: -171.960 where: short stacking energy: -72.346 Base-Backbone interact. energy: -0.104 local terms energy: -91.508225 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -21.272 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: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -252.869279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.869279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.869279 (E_RNA) where: Base-Base interactions energy: -169.799 where: short stacking energy: -64.738 Base-Backbone interact. energy: -0.071 local terms energy: -82.999568 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -13.103 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: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -172.155206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.155206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.155206 (E_RNA) where: Base-Base interactions energy: -92.620 where: short stacking energy: -46.532 Base-Backbone interact. energy: -0.048 local terms energy: -79.486700 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -14.473 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: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -101.382701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.382701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.382701 (E_RNA) where: Base-Base interactions energy: -36.538 where: short stacking energy: -32.019 Base-Backbone interact. energy: -1.239 local terms energy: -63.606102 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -3.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -86.571642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.571642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.571642 (E_RNA) where: Base-Base interactions energy: -18.644 where: short stacking energy: -17.762 Base-Backbone interact. energy: -0.268 local terms energy: -67.660180 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -11.157 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: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -321.302003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.302003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.302003 (E_RNA) where: Base-Base interactions energy: -215.624 where: short stacking energy: -97.729 Base-Backbone interact. energy: -0.261 local terms energy: -105.417686 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -29.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -315.911369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.911369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.911369 (E_RNA) where: Base-Base interactions energy: -217.166 where: short stacking energy: -101.851 Base-Backbone interact. energy: -2.076 local terms energy: -96.669773 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -11.709 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -31.615 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: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -310.139217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.139217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.139217 (E_RNA) where: Base-Base interactions energy: -204.184 where: short stacking energy: -90.866 Base-Backbone interact. energy: -0.566 local terms energy: -105.388830 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -27.760 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: 379 Temperature: 1.050000 Total energy: -298.514742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.514742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.514742 (E_RNA) where: Base-Base interactions energy: -207.333 where: short stacking energy: -89.317 Base-Backbone interact. energy: -0.493 local terms energy: -90.689042 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -266.429103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.429103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.429103 (E_RNA) where: Base-Base interactions energy: -183.219 where: short stacking energy: -76.900 Base-Backbone interact. energy: -0.102 local terms energy: -83.108238 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -278.553155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.553155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.553155 (E_RNA) where: Base-Base interactions energy: -183.070 where: short stacking energy: -70.795 Base-Backbone interact. energy: -0.058 local terms energy: -95.425055 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -22.283 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: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -259.443424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.443424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.443424 (E_RNA) where: Base-Base interactions energy: -170.907 where: short stacking energy: -67.698 Base-Backbone interact. energy: -0.129 local terms energy: -88.406712 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -19.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -159.113443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.113443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.113443 (E_RNA) where: Base-Base interactions energy: -105.750 where: short stacking energy: -46.303 Base-Backbone interact. energy: -0.237 local terms energy: -53.126222 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -12.169 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -6.206 tors. eta vs tors. theta energy: -1.117 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: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -122.022797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.022797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.022797 (E_RNA) where: Base-Base interactions energy: -46.903 where: short stacking energy: -28.646 Base-Backbone interact. energy: -0.021 local terms energy: -75.099201 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -7.325 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: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -101.203248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.203248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.203248 (E_RNA) where: Base-Base interactions energy: -48.606 where: short stacking energy: -28.644 Base-Backbone interact. energy: 2.325 local terms energy: -54.922278 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: -0.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -326.372214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.372214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.372214 (E_RNA) where: Base-Base interactions energy: -220.768 where: short stacking energy: -100.598 Base-Backbone interact. energy: -0.093 local terms energy: -105.510760 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -30.183 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: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -318.030058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.030058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.030058 (E_RNA) where: Base-Base interactions energy: -219.199 where: short stacking energy: -101.041 Base-Backbone interact. energy: -0.067 local terms energy: -98.763995 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -12.945 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -30.056 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: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -314.068436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.068436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.068436 (E_RNA) where: Base-Base interactions energy: -207.601 where: short stacking energy: -92.215 Base-Backbone interact. energy: -0.067 local terms energy: -106.400332 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -304.934671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.934671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.934671 (E_RNA) where: Base-Base interactions energy: -198.824 where: short stacking energy: -88.181 Base-Backbone interact. energy: -0.535 local terms energy: -105.575714 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -287.208605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.208605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.208605 (E_RNA) where: Base-Base interactions energy: -190.324 where: short stacking energy: -76.913 Base-Backbone interact. energy: -0.364 local terms energy: -96.520532 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -22.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -271.984103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.984103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.984103 (E_RNA) where: Base-Base interactions energy: -180.880 where: short stacking energy: -79.977 Base-Backbone interact. energy: 0.388 local terms energy: -91.491962 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -20.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -229.056542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.056542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.056542 (E_RNA) where: Base-Base interactions energy: -144.075 where: short stacking energy: -60.710 Base-Backbone interact. energy: -0.475 local terms energy: -84.505888 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -15.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -144.855528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.855528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.855528 (E_RNA) where: Base-Base interactions energy: -82.226 where: short stacking energy: -37.999 Base-Backbone interact. energy: -0.519 local terms energy: -62.110778 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -10.335 flat angles C4'-P-C4' energy: -10.901 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -11.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -103.471593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.471593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.471593 (E_RNA) where: Base-Base interactions energy: -43.458 where: short stacking energy: -38.323 Base-Backbone interact. energy: -1.329 local terms energy: -58.684078 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -2.559 tors. eta vs tors. theta energy: -0.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -96.992667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.992667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.992667 (E_RNA) where: Base-Base interactions energy: -30.550 where: short stacking energy: -30.550 Base-Backbone interact. energy: 0.150 local terms energy: -66.592510 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: -4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -330.642682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.642682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.642682 (E_RNA) where: Base-Base interactions energy: -231.591 where: short stacking energy: -104.950 Base-Backbone interact. energy: -0.198 local terms energy: -98.854201 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -30.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -317.025968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.025968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.025968 (E_RNA) where: Base-Base interactions energy: -207.557 where: short stacking energy: -90.906 Base-Backbone interact. energy: -1.928 local terms energy: -107.541078 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -29.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -316.148395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.148395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.148395 (E_RNA) where: Base-Base interactions energy: -212.384 where: short stacking energy: -98.953 Base-Backbone interact. energy: -1.118 local terms energy: -102.646978 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -295.745389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.745389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.745389 (E_RNA) where: Base-Base interactions energy: -193.775 where: short stacking energy: -85.265 Base-Backbone interact. energy: -0.810 local terms energy: -101.160562 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -26.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -293.884160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.884160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.884160 (E_RNA) where: Base-Base interactions energy: -201.695 where: short stacking energy: -89.491 Base-Backbone interact. energy: -0.804 local terms energy: -91.385413 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -30.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -250.726857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.726857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.726857 (E_RNA) where: Base-Base interactions energy: -167.822 where: short stacking energy: -76.139 Base-Backbone interact. energy: -0.023 local terms energy: -82.882320 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -22.163 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: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -242.219966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.219966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.219966 (E_RNA) where: Base-Base interactions energy: -156.531 where: short stacking energy: -79.564 Base-Backbone interact. energy: -0.142 local terms energy: -85.546900 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -22.150 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: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -107.823922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.823922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.823922 (E_RNA) where: Base-Base interactions energy: -38.709 where: short stacking energy: -33.405 Base-Backbone interact. energy: -0.247 local terms energy: -68.868433 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -5.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -98.181293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.181293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.181293 (E_RNA) where: Base-Base interactions energy: -31.860 where: short stacking energy: -22.776 Base-Backbone interact. energy: -0.261 local terms energy: -66.061008 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -6.248 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: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -90.252176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.252176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.252176 (E_RNA) where: Base-Base interactions energy: -39.930 where: short stacking energy: -39.930 Base-Backbone interact. energy: -0.132 local terms energy: -50.189955 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -7.818 flat angles P-C4'-P energy: -3.694 tors. eta vs tors. theta energy: -8.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -323.825594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.825594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.825594 (E_RNA) where: Base-Base interactions energy: -221.431 where: short stacking energy: -99.898 Base-Backbone interact. energy: -0.538 local terms energy: -101.856384 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -26.660 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: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -321.553390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.553390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.553390 (E_RNA) where: Base-Base interactions energy: -213.913 where: short stacking energy: -92.004 Base-Backbone interact. energy: -0.106 local terms energy: -107.535165 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -306.478222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.478222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.478222 (E_RNA) where: Base-Base interactions energy: -207.433 where: short stacking energy: -84.751 Base-Backbone interact. energy: -0.573 local terms energy: -98.472825 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -25.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -305.147227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.147227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.147227 (E_RNA) where: Base-Base interactions energy: -202.713 where: short stacking energy: -92.260 Base-Backbone interact. energy: -0.008 local terms energy: -102.426228 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -29.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -277.204263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.204263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.204263 (E_RNA) where: Base-Base interactions energy: -186.019 where: short stacking energy: -78.872 Base-Backbone interact. energy: -0.075 local terms energy: -91.110334 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -7.407 tors. eta vs tors. theta energy: -23.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -289.138571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.138571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.138571 (E_RNA) where: Base-Base interactions energy: -194.714 where: short stacking energy: -79.415 Base-Backbone interact. energy: -0.069 local terms energy: -94.355535 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -26.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -246.643351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.643351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.643351 (E_RNA) where: Base-Base interactions energy: -165.908 where: short stacking energy: -72.866 Base-Backbone interact. energy: -0.782 local terms energy: -79.953592 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -19.402 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: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -113.078635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.078635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.078635 (E_RNA) where: Base-Base interactions energy: -37.025 where: short stacking energy: -37.025 Base-Backbone interact. energy: -0.417 local terms energy: -75.636914 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -1.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -109.111397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.111397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.111397 (E_RNA) where: Base-Base interactions energy: -43.866 where: short stacking energy: -40.594 Base-Backbone interact. energy: -0.221 local terms energy: -65.024141 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -7.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -87.933640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.933640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.933640 (E_RNA) where: Base-Base interactions energy: -28.512 where: short stacking energy: -26.626 Base-Backbone interact. energy: -0.245 local terms energy: -59.176641 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -4.252 tors. eta vs tors. theta energy: -0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -322.041539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.041539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.041539 (E_RNA) where: Base-Base interactions energy: -218.414 where: short stacking energy: -100.153 Base-Backbone interact. energy: -0.125 local terms energy: -103.502897 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -30.488 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: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -335.544232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.544232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.544232 (E_RNA) where: Base-Base interactions energy: -225.471 where: short stacking energy: -102.057 Base-Backbone interact. energy: -0.895 local terms energy: -109.178243 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -31.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -295.695190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.695190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.695190 (E_RNA) where: Base-Base interactions energy: -204.318 where: short stacking energy: -82.460 Base-Backbone interact. energy: -0.300 local terms energy: -91.077705 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -24.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -311.341547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.341547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.341547 (E_RNA) where: Base-Base interactions energy: -210.714 where: short stacking energy: -84.051 Base-Backbone interact. energy: -0.180 local terms energy: -100.447695 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -26.217 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: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -289.393038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.393038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.393038 (E_RNA) where: Base-Base interactions energy: -198.298 where: short stacking energy: -80.119 Base-Backbone interact. energy: -0.010 local terms energy: -91.085563 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -23.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -243.813524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.813524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.813524 (E_RNA) where: Base-Base interactions energy: -153.708 where: short stacking energy: -62.433 Base-Backbone interact. energy: -1.122 local terms energy: -88.983480 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -17.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -278.793040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.793040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.793040 (E_RNA) where: Base-Base interactions energy: -182.441 where: short stacking energy: -84.519 Base-Backbone interact. energy: -0.305 local terms energy: -96.046571 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -30.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -102.074792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.074792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.074792 (E_RNA) where: Base-Base interactions energy: -43.274 where: short stacking energy: -38.506 Base-Backbone interact. energy: -0.171 local terms energy: -58.630417 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -6.575 tors. eta vs tors. theta energy: -4.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -131.464194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.464194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.464194 (E_RNA) where: Base-Base interactions energy: -49.879 where: short stacking energy: -49.979 Base-Backbone interact. energy: -0.101 local terms energy: -81.484048 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -11.566 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: 383 Temperature: 1.350000 Total energy: -106.207290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.207290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.207290 (E_RNA) where: Base-Base interactions energy: -39.729 where: short stacking energy: -39.729 Base-Backbone interact. energy: -0.187 local terms energy: -66.290832 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -3.992 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: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -323.773110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.773110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.773110 (E_RNA) where: Base-Base interactions energy: -215.167 where: short stacking energy: -99.809 Base-Backbone interact. energy: -0.476 local terms energy: -108.129934 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -28.488 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: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -322.756927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.756927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.756927 (E_RNA) where: Base-Base interactions energy: -212.057 where: short stacking energy: -93.508 Base-Backbone interact. energy: -0.884 local terms energy: -109.816038 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -29.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -306.388397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.388397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.388397 (E_RNA) where: Base-Base interactions energy: -206.579 where: short stacking energy: -89.490 Base-Backbone interact. energy: -0.006 local terms energy: -99.802888 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -273.643111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.643111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.643111 (E_RNA) where: Base-Base interactions energy: -186.769 where: short stacking energy: -75.797 Base-Backbone interact. energy: -0.148 local terms energy: -86.726805 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -20.761 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: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -286.525133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.525133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.525133 (E_RNA) where: Base-Base interactions energy: -195.347 where: short stacking energy: -78.910 Base-Backbone interact. energy: -0.099 local terms energy: -91.079490 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -22.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -260.928756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.928756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.928756 (E_RNA) where: Base-Base interactions energy: -177.817 where: short stacking energy: -72.539 Base-Backbone interact. energy: -0.320 local terms energy: -82.792391 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -20.774 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: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -272.127127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.127127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.127127 (E_RNA) where: Base-Base interactions energy: -181.060 where: short stacking energy: -79.834 Base-Backbone interact. energy: -0.172 local terms energy: -90.895807 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -25.953 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: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -101.082514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.082514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.082514 (E_RNA) where: Base-Base interactions energy: -37.537 where: short stacking energy: -33.376 Base-Backbone interact. energy: -0.371 local terms energy: -63.174475 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -11.005 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -5.430 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: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -106.742774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.742774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.742774 (E_RNA) where: Base-Base interactions energy: -51.288 where: short stacking energy: -45.067 Base-Backbone interact. energy: 2.845 local terms energy: -58.300575 where: bonds (distance) C4'-P energy: -11.882 bonds (distance) P-C4' energy: -13.018 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -6.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -104.983947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.983947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.983947 (E_RNA) where: Base-Base interactions energy: -33.558 where: short stacking energy: -33.298 Base-Backbone interact. energy: -0.407 local terms energy: -71.018511 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: 2.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -325.513488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.513488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.513488 (E_RNA) where: Base-Base interactions energy: -218.311 where: short stacking energy: -97.478 Base-Backbone interact. energy: -0.448 local terms energy: -106.753865 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -327.737791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.737791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.737791 (E_RNA) where: Base-Base interactions energy: -222.940 where: short stacking energy: -97.232 Base-Backbone interact. energy: -0.575 local terms energy: -104.222651 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -308.671697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.671697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.671697 (E_RNA) where: Base-Base interactions energy: -209.361 where: short stacking energy: -92.944 Base-Backbone interact. energy: -0.347 local terms energy: -98.964025 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -26.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -291.880115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.880115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.880115 (E_RNA) where: Base-Base interactions energy: -195.636 where: short stacking energy: -77.937 Base-Backbone interact. energy: -0.002 local terms energy: -96.241963 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -26.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -272.158112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.158112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.158112 (E_RNA) where: Base-Base interactions energy: -176.602 where: short stacking energy: -79.696 Base-Backbone interact. energy: -0.001 local terms energy: -95.555686 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -25.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -259.564544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.564544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.564544 (E_RNA) where: Base-Base interactions energy: -170.302 where: short stacking energy: -70.391 Base-Backbone interact. energy: 1.797 local terms energy: -91.059515 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -21.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -233.370956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.370956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.370956 (E_RNA) where: Base-Base interactions energy: -164.107 where: short stacking energy: -62.849 Base-Backbone interact. energy: -0.889 local terms energy: -68.375036 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -14.414 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -13.215 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: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -123.152001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.152001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.152001 (E_RNA) where: Base-Base interactions energy: -57.548 where: short stacking energy: -34.595 Base-Backbone interact. energy: -0.850 local terms energy: -64.754556 where: bonds (distance) C4'-P energy: -8.776 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -7.445 tors. eta vs tors. theta energy: -8.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -119.256012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.256012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.256012 (E_RNA) where: Base-Base interactions energy: -45.206 where: short stacking energy: -33.580 Base-Backbone interact. energy: -0.146 local terms energy: -73.904028 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -5.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -101.131915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.131915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.131915 (E_RNA) where: Base-Base interactions energy: -43.773 where: short stacking energy: -41.237 Base-Backbone interact. energy: -0.073 local terms energy: -57.285959 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -2.748 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: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -322.714914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.714914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.714914 (E_RNA) where: Base-Base interactions energy: -214.330 where: short stacking energy: -94.558 Base-Backbone interact. energy: -0.055 local terms energy: -108.329393 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -30.137 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: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -319.882697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.882697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.882697 (E_RNA) where: Base-Base interactions energy: -214.406 where: short stacking energy: -92.023 Base-Backbone interact. energy: -0.688 local terms energy: -104.789032 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -27.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -310.361535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.361535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.361535 (E_RNA) where: Base-Base interactions energy: -202.992 where: short stacking energy: -90.379 Base-Backbone interact. energy: -1.827 local terms energy: -105.542561 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -26.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -284.838826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.838826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.838826 (E_RNA) where: Base-Base interactions energy: -191.587 where: short stacking energy: -81.958 Base-Backbone interact. energy: -0.097 local terms energy: -93.155012 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -25.955 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: 386 Temperature: 1.100000 Total energy: -269.062602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.062602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.062602 (E_RNA) where: Base-Base interactions energy: -183.234 where: short stacking energy: -72.105 Base-Backbone interact. energy: -0.058 local terms energy: -85.770746 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -19.156 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: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -230.993539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.993539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.993539 (E_RNA) where: Base-Base interactions energy: -152.710 where: short stacking energy: -65.829 Base-Backbone interact. energy: 0.676 local terms energy: -78.959300 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -12.422 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -13.976 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: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -241.698000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.698000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.698000 (E_RNA) where: Base-Base interactions energy: -159.138 where: short stacking energy: -74.895 Base-Backbone interact. energy: -0.167 local terms energy: -82.392460 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -19.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -136.968113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.968113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.968113 (E_RNA) where: Base-Base interactions energy: -76.351 where: short stacking energy: -35.261 Base-Backbone interact. energy: -0.708 local terms energy: -59.909672 where: bonds (distance) C4'-P energy: -10.877 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -11.871 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -4.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -96.131461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.131461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.131461 (E_RNA) where: Base-Base interactions energy: -35.559 where: short stacking energy: -32.764 Base-Backbone interact. energy: -0.192 local terms energy: -60.380658 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -5.263 tors. eta vs tors. theta energy: -3.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -92.649737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.649737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.649737 (E_RNA) where: Base-Base interactions energy: -34.931 where: short stacking energy: -33.396 Base-Backbone interact. energy: -0.029 local terms energy: -57.690249 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -10.896 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -2.701 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: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -325.454825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.454825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.454825 (E_RNA) where: Base-Base interactions energy: -221.511 where: short stacking energy: -100.342 Base-Backbone interact. energy: -0.750 local terms energy: -103.194232 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -28.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -318.525224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.525224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.525224 (E_RNA) where: Base-Base interactions energy: -212.179 where: short stacking energy: -95.213 Base-Backbone interact. energy: -0.001 local terms energy: -106.345066 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -32.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -308.731856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.731856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.731856 (E_RNA) where: Base-Base interactions energy: -206.742 where: short stacking energy: -91.956 Base-Backbone interact. energy: -0.028 local terms energy: -101.962234 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -26.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -280.557639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.557639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.557639 (E_RNA) where: Base-Base interactions energy: -184.800 where: short stacking energy: -82.276 Base-Backbone interact. energy: 0.739 local terms energy: -96.496539 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -263.537086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.537086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.537086 (E_RNA) where: Base-Base interactions energy: -164.327 where: short stacking energy: -75.934 Base-Backbone interact. energy: -0.415 local terms energy: -98.794580 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -21.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -265.019715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.019715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.019715 (E_RNA) where: Base-Base interactions energy: -171.643 where: short stacking energy: -77.750 Base-Backbone interact. energy: -0.009 local terms energy: -93.368149 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -21.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -205.612132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.612132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.612132 (E_RNA) where: Base-Base interactions energy: -138.038 where: short stacking energy: -74.129 Base-Backbone interact. energy: -0.067 local terms energy: -67.507435 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -12.666 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -16.725 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: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -106.326162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.326162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.326162 (E_RNA) where: Base-Base interactions energy: -37.904 where: short stacking energy: -33.847 Base-Backbone interact. energy: 0.028 local terms energy: -68.450576 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -11.717 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -4.281 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: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -103.334965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.334965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.334965 (E_RNA) where: Base-Base interactions energy: -35.646 where: short stacking energy: -30.604 Base-Backbone interact. energy: -0.658 local terms energy: -67.030703 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -2.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -100.641606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.641606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.641606 (E_RNA) where: Base-Base interactions energy: -37.579 where: short stacking energy: -37.269 Base-Backbone interact. energy: 1.198 local terms energy: -64.260120 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -10.997 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -5.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -326.452075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.452075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.452075 (E_RNA) where: Base-Base interactions energy: -215.419 where: short stacking energy: -96.582 Base-Backbone interact. energy: -1.451 local terms energy: -109.581667 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -30.148 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: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -321.612565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.612565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.612565 (E_RNA) where: Base-Base interactions energy: -221.209 where: short stacking energy: -97.203 Base-Backbone interact. energy: -1.050 local terms energy: -99.353601 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -13.405 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: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -291.763285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.763285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.763285 (E_RNA) where: Base-Base interactions energy: -195.172 where: short stacking energy: -83.471 Base-Backbone interact. energy: -0.297 local terms energy: -96.294528 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -313.625800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.625800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.625800 (E_RNA) where: Base-Base interactions energy: -215.768 where: short stacking energy: -97.059 Base-Backbone interact. energy: -0.566 local terms energy: -97.292433 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -29.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -258.586917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.586917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.586917 (E_RNA) where: Base-Base interactions energy: -173.789 where: short stacking energy: -66.053 Base-Backbone interact. energy: -1.434 local terms energy: -83.364018 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -17.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -271.573762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.573762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.573762 (E_RNA) where: Base-Base interactions energy: -174.479 where: short stacking energy: -77.454 Base-Backbone interact. energy: -0.415 local terms energy: -96.680126 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -21.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -245.782641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.782641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.782641 (E_RNA) where: Base-Base interactions energy: -159.570 where: short stacking energy: -67.889 Base-Backbone interact. energy: 0.018 local terms energy: -86.231092 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -8.862 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: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -103.546860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.546860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.546860 (E_RNA) where: Base-Base interactions energy: -31.721 where: short stacking energy: -31.721 Base-Backbone interact. energy: -0.366 local terms energy: -71.460037 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -4.895 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: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -92.909531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.909531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.909531 (E_RNA) where: Base-Base interactions energy: -33.942 where: short stacking energy: -33.942 Base-Backbone interact. energy: -0.242 local terms energy: -58.725388 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: 1.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -106.033917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.033917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.033917 (E_RNA) where: Base-Base interactions energy: -38.776 where: short stacking energy: -38.776 Base-Backbone interact. energy: -0.312 local terms energy: -66.946223 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -11.493 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -8.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -329.405760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.405760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.405760 (E_RNA) where: Base-Base interactions energy: -221.233 where: short stacking energy: -103.537 Base-Backbone interact. energy: -0.878 local terms energy: -107.294640 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -29.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -308.903919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.903919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.903919 (E_RNA) where: Base-Base interactions energy: -207.693 where: short stacking energy: -90.604 Base-Backbone interact. energy: -0.089 local terms energy: -101.121614 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -27.243 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: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -294.579327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.579327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.579327 (E_RNA) where: Base-Base interactions energy: -203.193 where: short stacking energy: -72.309 Base-Backbone interact. energy: -1.013 local terms energy: -90.372841 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -21.685 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: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -305.755854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.755854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.755854 (E_RNA) where: Base-Base interactions energy: -211.012 where: short stacking energy: -97.951 Base-Backbone interact. energy: -0.001 local terms energy: -94.742666 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -26.113 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: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -259.556423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.556423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.556423 (E_RNA) where: Base-Base interactions energy: -174.043 where: short stacking energy: -72.989 Base-Backbone interact. energy: -0.712 local terms energy: -84.801638 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -18.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -246.120668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.120668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.120668 (E_RNA) where: Base-Base interactions energy: -163.093 where: short stacking energy: -77.002 Base-Backbone interact. energy: -0.076 local terms energy: -82.951647 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -22.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -222.699743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.699743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.699743 (E_RNA) where: Base-Base interactions energy: -141.679 where: short stacking energy: -60.292 Base-Backbone interact. energy: -1.103 local terms energy: -79.916860 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -13.078 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: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -108.361839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.361839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.361839 (E_RNA) where: Base-Base interactions energy: -46.598 where: short stacking energy: -46.279 Base-Backbone interact. energy: -0.333 local terms energy: -61.431523 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -12.178 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -5.429 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: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -96.192401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.192401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.192401 (E_RNA) where: Base-Base interactions energy: -34.393 where: short stacking energy: -33.955 Base-Backbone interact. energy: -0.176 local terms energy: -61.622831 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -3.560 tors. eta vs tors. theta energy: -2.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -86.113320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.113320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.113320 (E_RNA) where: Base-Base interactions energy: -23.851 where: short stacking energy: -23.851 Base-Backbone interact. energy: -0.241 local terms energy: -62.021843 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: -1.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -325.599995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.599995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.599995 (E_RNA) where: Base-Base interactions energy: -218.419 where: short stacking energy: -106.763 Base-Backbone interact. energy: -0.579 local terms energy: -106.601306 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -29.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -309.990415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.990415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.990415 (E_RNA) where: Base-Base interactions energy: -210.880 where: short stacking energy: -88.546 Base-Backbone interact. energy: -0.705 local terms energy: -98.406059 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -28.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -313.993847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.993847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.993847 (E_RNA) where: Base-Base interactions energy: -212.088 where: short stacking energy: -96.239 Base-Backbone interact. energy: -0.001 local terms energy: -101.905187 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -29.504 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: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -284.238313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.238313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.238313 (E_RNA) where: Base-Base interactions energy: -188.271 where: short stacking energy: -78.948 Base-Backbone interact. energy: -0.097 local terms energy: -95.870135 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -27.240 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: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -259.608339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.608339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.608339 (E_RNA) where: Base-Base interactions energy: -168.957 where: short stacking energy: -74.450 Base-Backbone interact. energy: -0.089 local terms energy: -90.562674 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -14.532 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: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -261.458081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.458081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.458081 (E_RNA) where: Base-Base interactions energy: -169.613 where: short stacking energy: -73.574 Base-Backbone interact. energy: -0.982 local terms energy: -90.862629 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -22.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -230.865649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.865649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.865649 (E_RNA) where: Base-Base interactions energy: -153.608 where: short stacking energy: -65.038 Base-Backbone interact. energy: -1.127 local terms energy: -76.131008 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -19.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -103.278186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.278186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.278186 (E_RNA) where: Base-Base interactions energy: -35.832 where: short stacking energy: -29.156 Base-Backbone interact. energy: 1.728 local terms energy: -69.173843 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -3.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -99.436847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.436847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.436847 (E_RNA) where: Base-Base interactions energy: -39.169 where: short stacking energy: -28.349 Base-Backbone interact. energy: -0.139 local terms energy: -60.128857 where: bonds (distance) C4'-P energy: -11.683 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -12.951 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -2.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -101.688525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.688525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.688525 (E_RNA) where: Base-Base interactions energy: -41.625 where: short stacking energy: -35.110 Base-Backbone interact. energy: -0.179 local terms energy: -59.884753 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -6.674 tors. eta vs tors. theta energy: -8.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -329.887216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.887216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.887216 (E_RNA) where: Base-Base interactions energy: -224.560 where: short stacking energy: -104.356 Base-Backbone interact. energy: -0.001 local terms energy: -105.326220 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -29.490 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: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -318.971243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.971243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.971243 (E_RNA) where: Base-Base interactions energy: -215.503 where: short stacking energy: -101.995 Base-Backbone interact. energy: -1.313 local terms energy: -102.155365 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -30.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -314.378819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.378819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.378819 (E_RNA) where: Base-Base interactions energy: -211.073 where: short stacking energy: -91.889 Base-Backbone interact. energy: -0.671 local terms energy: -102.634362 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -29.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -283.722129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.722129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.722129 (E_RNA) where: Base-Base interactions energy: -183.298 where: short stacking energy: -71.977 Base-Backbone interact. energy: -2.130 local terms energy: -98.293562 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -18.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -248.897952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.897952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.897952 (E_RNA) where: Base-Base interactions energy: -160.460 where: short stacking energy: -76.993 Base-Backbone interact. energy: -0.166 local terms energy: -88.271456 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -22.454 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: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -227.831820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.831820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.831820 (E_RNA) where: Base-Base interactions energy: -141.069 where: short stacking energy: -66.632 Base-Backbone interact. energy: -0.045 local terms energy: -86.717205 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -23.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -248.785795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.785795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.785795 (E_RNA) where: Base-Base interactions energy: -156.376 where: short stacking energy: -72.999 Base-Backbone interact. energy: -0.465 local terms energy: -91.944735 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -108.776828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.776828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.776828 (E_RNA) where: Base-Base interactions energy: -34.055 where: short stacking energy: -34.055 Base-Backbone interact. energy: -0.112 local terms energy: -74.610020 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -11.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -103.086828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.086828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.086828 (E_RNA) where: Base-Base interactions energy: -35.688 where: short stacking energy: -32.203 Base-Backbone interact. energy: -0.032 local terms energy: -67.366282 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -10.620 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -6.002 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: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -88.338599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.338599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.338599 (E_RNA) where: Base-Base interactions energy: -29.493 where: short stacking energy: -23.746 Base-Backbone interact. energy: -0.065 local terms energy: -58.780482 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: 5.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -331.532433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.532433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.532433 (E_RNA) where: Base-Base interactions energy: -230.790 where: short stacking energy: -98.231 Base-Backbone interact. energy: -1.054 local terms energy: -99.688556 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -31.110 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: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -306.845003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.845003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.845003 (E_RNA) where: Base-Base interactions energy: -207.536 where: short stacking energy: -93.924 Base-Backbone interact. energy: -0.023 local terms energy: -99.285537 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -288.127769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.127769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.127769 (E_RNA) where: Base-Base interactions energy: -195.317 where: short stacking energy: -84.808 Base-Backbone interact. energy: 0.173 local terms energy: -92.984199 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -24.152 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: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -299.851531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.851531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.851531 (E_RNA) where: Base-Base interactions energy: -205.115 where: short stacking energy: -95.585 Base-Backbone interact. energy: 0.209 local terms energy: -94.945638 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -28.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -264.295146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.295146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.295146 (E_RNA) where: Base-Base interactions energy: -177.180 where: short stacking energy: -83.710 Base-Backbone interact. energy: -0.145 local terms energy: -86.970309 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -23.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -242.920937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.920937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.920937 (E_RNA) where: Base-Base interactions energy: -154.901 where: short stacking energy: -62.538 Base-Backbone interact. energy: -0.407 local terms energy: -87.613509 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -20.147 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: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -243.135022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.135022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.135022 (E_RNA) where: Base-Base interactions energy: -162.882 where: short stacking energy: -65.735 Base-Backbone interact. energy: -0.159 local terms energy: -80.093687 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -18.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -103.137021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.137021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.137021 (E_RNA) where: Base-Base interactions energy: -35.497 where: short stacking energy: -35.497 Base-Backbone interact. energy: -0.351 local terms energy: -67.288637 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: 0.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -106.169218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.169218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.169218 (E_RNA) where: Base-Base interactions energy: -37.843 where: short stacking energy: -37.843 Base-Backbone interact. energy: -0.267 local terms energy: -68.058525 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -5.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -95.614115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.614115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.614115 (E_RNA) where: Base-Base interactions energy: -35.729 where: short stacking energy: -28.019 Base-Backbone interact. energy: -0.078 local terms energy: -59.806766 where: bonds (distance) C4'-P energy: -12.060 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -1.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -327.232328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.232328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.232328 (E_RNA) where: Base-Base interactions energy: -228.011 where: short stacking energy: -105.401 Base-Backbone interact. energy: -0.016 local terms energy: -99.205462 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -32.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -288.873822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.873822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.873822 (E_RNA) where: Base-Base interactions energy: -193.569 where: short stacking energy: -80.654 Base-Backbone interact. energy: -1.528 local terms energy: -93.776882 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -309.352594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.352594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.352594 (E_RNA) where: Base-Base interactions energy: -200.508 where: short stacking energy: -92.556 Base-Backbone interact. energy: 0.518 local terms energy: -109.362691 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -299.084613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.084613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.084613 (E_RNA) where: Base-Base interactions energy: -198.701 where: short stacking energy: -83.892 Base-Backbone interact. energy: -0.134 local terms energy: -100.250310 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -30.065 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: 393 Temperature: 1.100000 Total energy: -286.307203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.307203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.307203 (E_RNA) where: Base-Base interactions energy: -184.559 where: short stacking energy: -83.278 Base-Backbone interact. energy: -0.767 local terms energy: -100.981841 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -25.279 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: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -249.295219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.295219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.295219 (E_RNA) where: Base-Base interactions energy: -173.501 where: short stacking energy: -82.289 Base-Backbone interact. energy: -0.178 local terms energy: -75.615714 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -221.040191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.040191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.040191 (E_RNA) where: Base-Base interactions energy: -148.187 where: short stacking energy: -62.273 Base-Backbone interact. energy: -1.787 local terms energy: -71.065801 where: bonds (distance) C4'-P energy: -12.482 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -13.758 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: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -113.997366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.997366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.997366 (E_RNA) where: Base-Base interactions energy: -40.035 where: short stacking energy: -36.378 Base-Backbone interact. energy: -1.154 local terms energy: -72.807901 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -8.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -115.310798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.310798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.310798 (E_RNA) where: Base-Base interactions energy: -56.956 where: short stacking energy: -35.223 Base-Backbone interact. energy: -0.232 local terms energy: -58.122601 where: bonds (distance) C4'-P energy: -12.781 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -8.454 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -2.971 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: 393 Temperature: 1.350000 Total energy: -94.217957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.217957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.217957 (E_RNA) where: Base-Base interactions energy: -39.554 where: short stacking energy: -23.417 Base-Backbone interact. energy: -1.642 local terms energy: -53.021892 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -12.174 flat angles P-C4'-P energy: -8.604 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: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -322.944398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.944398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.944398 (E_RNA) where: Base-Base interactions energy: -216.655 where: short stacking energy: -92.472 Base-Backbone interact. energy: -0.258 local terms energy: -106.031671 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -29.721 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: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -298.832699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.832699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.832699 (E_RNA) where: Base-Base interactions energy: -198.538 where: short stacking energy: -80.524 Base-Backbone interact. energy: -0.011 local terms energy: -100.283461 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -307.592586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.592586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.592586 (E_RNA) where: Base-Base interactions energy: -208.925 where: short stacking energy: -91.774 Base-Backbone interact. energy: -0.964 local terms energy: -97.703860 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -25.307 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: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -307.358410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.358410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.358410 (E_RNA) where: Base-Base interactions energy: -202.443 where: short stacking energy: -85.705 Base-Backbone interact. energy: 0.538 local terms energy: -105.453656 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -27.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -256.957533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.957533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.957533 (E_RNA) where: Base-Base interactions energy: -157.146 where: short stacking energy: -79.449 Base-Backbone interact. energy: -0.015 local terms energy: -99.796840 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -25.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -290.298393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.298393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.298393 (E_RNA) where: Base-Base interactions energy: -196.329 where: short stacking energy: -85.955 Base-Backbone interact. energy: -0.883 local terms energy: -93.086682 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -13.501 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: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -200.949200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.949200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.949200 (E_RNA) where: Base-Base interactions energy: -124.927 where: short stacking energy: -65.053 Base-Backbone interact. energy: 1.124 local terms energy: -77.145759 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -11.717 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: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -112.508760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.508760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.508760 (E_RNA) where: Base-Base interactions energy: -40.800 where: short stacking energy: -30.943 Base-Backbone interact. energy: -0.647 local terms energy: -71.061804 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -0.850 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: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -96.103642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.103642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.103642 (E_RNA) where: Base-Base interactions energy: -38.960 where: short stacking energy: -37.967 Base-Backbone interact. energy: -0.121 local terms energy: -57.022149 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -3.285 tors. eta vs tors. theta energy: -0.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -94.910678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.910678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.910678 (E_RNA) where: Base-Base interactions energy: -29.496 where: short stacking energy: -30.119 Base-Backbone interact. energy: -0.336 local terms energy: -65.078045 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: 0.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -327.965891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.965891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.965891 (E_RNA) where: Base-Base interactions energy: -217.523 where: short stacking energy: -98.561 Base-Backbone interact. energy: -0.403 local terms energy: -110.039610 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -32.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -325.087324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.087324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.087324 (E_RNA) where: Base-Base interactions energy: -227.693 where: short stacking energy: -102.618 Base-Backbone interact. energy: -0.015 local terms energy: -97.379281 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -27.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -296.193696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.193696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.193696 (E_RNA) where: Base-Base interactions energy: -202.243 where: short stacking energy: -86.364 Base-Backbone interact. energy: -0.002 local terms energy: -93.948871 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -26.134 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: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -310.037299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.037299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.037299 (E_RNA) where: Base-Base interactions energy: -203.377 where: short stacking energy: -91.975 Base-Backbone interact. energy: -1.741 local terms energy: -104.919175 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -29.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -270.609743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.609743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.609743 (E_RNA) where: Base-Base interactions energy: -178.920 where: short stacking energy: -78.167 Base-Backbone interact. energy: -0.614 local terms energy: -91.074916 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -21.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -299.349390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.349390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.349390 (E_RNA) where: Base-Base interactions energy: -210.252 where: short stacking energy: -90.030 Base-Backbone interact. energy: -0.006 local terms energy: -89.091687 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -26.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -203.236580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.236580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.236580 (E_RNA) where: Base-Base interactions energy: -124.199 where: short stacking energy: -52.935 Base-Backbone interact. energy: -2.200 local terms energy: -76.837938 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -11.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -116.901329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.901329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.901329 (E_RNA) where: Base-Base interactions energy: -51.503 where: short stacking energy: -36.964 Base-Backbone interact. energy: -1.551 local terms energy: -63.846589 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -1.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -93.115870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.115870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.115870 (E_RNA) where: Base-Base interactions energy: -31.829 where: short stacking energy: -24.307 Base-Backbone interact. energy: 1.675 local terms energy: -62.962046 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -0.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -92.111948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.111948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.111948 (E_RNA) where: Base-Base interactions energy: -30.812 where: short stacking energy: -30.812 Base-Backbone interact. energy: -0.198 local terms energy: -61.101060 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -12.889 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -3.660 tors. eta vs tors. theta energy: -2.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -326.795220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.795220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.795220 (E_RNA) where: Base-Base interactions energy: -218.610 where: short stacking energy: -97.595 Base-Backbone interact. energy: -0.007 local terms energy: -108.178370 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -16.591 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: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -323.221468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.221468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.221468 (E_RNA) where: Base-Base interactions energy: -220.984 where: short stacking energy: -102.142 Base-Backbone interact. energy: -0.001 local terms energy: -102.236160 where: bonds (distance) C4'-P energy: -11.571 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -31.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -311.446398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.446398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.446398 (E_RNA) where: Base-Base interactions energy: -211.832 where: short stacking energy: -94.123 Base-Backbone interact. energy: -0.935 local terms energy: -98.679037 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -26.854 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: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -293.161564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.161564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.161564 (E_RNA) where: Base-Base interactions energy: -196.794 where: short stacking energy: -69.648 Base-Backbone interact. energy: -0.123 local terms energy: -96.244305 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -22.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -300.304355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.304355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.304355 (E_RNA) where: Base-Base interactions energy: -203.297 where: short stacking energy: -72.789 Base-Backbone interact. energy: -1.226 local terms energy: -95.781596 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -24.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -241.258516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.258516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.258516 (E_RNA) where: Base-Base interactions energy: -153.139 where: short stacking energy: -61.163 Base-Backbone interact. energy: -0.016 local terms energy: -88.103523 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -12.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -268.873352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.873352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.873352 (E_RNA) where: Base-Base interactions energy: -185.853 where: short stacking energy: -73.265 Base-Backbone interact. energy: -0.544 local terms energy: -82.476666 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -24.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -107.052415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.052415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.052415 (E_RNA) where: Base-Base interactions energy: -59.239 where: short stacking energy: -35.917 Base-Backbone interact. energy: -0.956 local terms energy: -46.857057 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: 2.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -116.458249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.458249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.458249 (E_RNA) where: Base-Base interactions energy: -51.479 where: short stacking energy: -31.941 Base-Backbone interact. energy: -0.501 local terms energy: -64.478866 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -4.541 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: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -95.861730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.861730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.861730 (E_RNA) where: Base-Base interactions energy: -36.384 where: short stacking energy: -36.384 Base-Backbone interact. energy: 1.135 local terms energy: -60.611762 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -1.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -322.122607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.122607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.122607 (E_RNA) where: Base-Base interactions energy: -225.334 where: short stacking energy: -96.333 Base-Backbone interact. energy: -0.905 local terms energy: -95.883155 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -28.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -326.955598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.955598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.955598 (E_RNA) where: Base-Base interactions energy: -221.543 where: short stacking energy: -102.927 Base-Backbone interact. energy: -0.591 local terms energy: -104.821329 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -30.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -304.275596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.275596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.275596 (E_RNA) where: Base-Base interactions energy: -205.662 where: short stacking energy: -89.484 Base-Backbone interact. energy: -0.488 local terms energy: -98.125630 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -29.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -283.856750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.856750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.856750 (E_RNA) where: Base-Base interactions energy: -186.842 where: short stacking energy: -79.322 Base-Backbone interact. energy: -0.212 local terms energy: -96.803229 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -23.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -281.604582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.604582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.604582 (E_RNA) where: Base-Base interactions energy: -202.553 where: short stacking energy: -84.612 Base-Backbone interact. energy: -0.090 local terms energy: -78.961828 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -22.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -277.436028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.436028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.436028 (E_RNA) where: Base-Base interactions energy: -182.035 where: short stacking energy: -79.074 Base-Backbone interact. energy: -1.155 local terms energy: -94.246222 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -256.108298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.108298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.108298 (E_RNA) where: Base-Base interactions energy: -169.513 where: short stacking energy: -78.067 Base-Backbone interact. energy: -0.629 local terms energy: -85.967173 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -25.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -102.417541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.417541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.417541 (E_RNA) where: Base-Base interactions energy: -38.384 where: short stacking energy: -34.486 Base-Backbone interact. energy: 0.230 local terms energy: -64.264275 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -13.571 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -6.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -109.567645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.567645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.567645 (E_RNA) where: Base-Base interactions energy: -48.253 where: short stacking energy: -24.481 Base-Backbone interact. energy: -0.536 local terms energy: -60.779409 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -9.370 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -0.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -104.884986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.884986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.884986 (E_RNA) where: Base-Base interactions energy: -35.053 where: short stacking energy: -27.772 Base-Backbone interact. energy: 0.638 local terms energy: -70.469678 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -13.658 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: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -319.724837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.724837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.724837 (E_RNA) where: Base-Base interactions energy: -219.739 where: short stacking energy: -98.263 Base-Backbone interact. energy: -0.091 local terms energy: -99.895264 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -13.379 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -30.112 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: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -324.289533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.289533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.289533 (E_RNA) where: Base-Base interactions energy: -216.890 where: short stacking energy: -89.796 Base-Backbone interact. energy: -0.711 local terms energy: -106.688955 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -27.764 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: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -307.564231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.564231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.564231 (E_RNA) where: Base-Base interactions energy: -204.252 where: short stacking energy: -94.734 Base-Backbone interact. energy: -0.943 local terms energy: -102.368983 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -32.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -275.506465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.506465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.506465 (E_RNA) where: Base-Base interactions energy: -181.646 where: short stacking energy: -81.398 Base-Backbone interact. energy: 0.507 local terms energy: -94.367558 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -19.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -293.068397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.068397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.068397 (E_RNA) where: Base-Base interactions energy: -206.876 where: short stacking energy: -87.181 Base-Backbone interact. energy: -0.113 local terms energy: -86.079693 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -3.835 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -267.403383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.403383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.403383 (E_RNA) where: Base-Base interactions energy: -187.830 where: short stacking energy: -73.422 Base-Backbone interact. energy: 0.502 local terms energy: -80.075503 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -24.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -262.996469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.996469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.996469 (E_RNA) where: Base-Base interactions energy: -179.646 where: short stacking energy: -80.736 Base-Backbone interact. energy: -0.048 local terms energy: -83.302800 where: bonds (distance) C4'-P energy: -12.466 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -27.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -119.780025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.780025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.780025 (E_RNA) where: Base-Base interactions energy: -47.434 where: short stacking energy: -21.422 Base-Backbone interact. energy: 0.403 local terms energy: -72.749127 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -0.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -96.754983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.754983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.754983 (E_RNA) where: Base-Base interactions energy: -43.649 where: short stacking energy: -43.649 Base-Backbone interact. energy: -0.175 local terms energy: -52.930621 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -6.995 flat angles P-C4'-P energy: -9.549 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: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -99.468079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.468079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.468079 (E_RNA) where: Base-Base interactions energy: -35.471 where: short stacking energy: -24.835 Base-Backbone interact. energy: -0.378 local terms energy: -63.618274 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: 3.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -328.093268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.093268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.093268 (E_RNA) where: Base-Base interactions energy: -211.880 where: short stacking energy: -99.319 Base-Backbone interact. energy: -1.450 local terms energy: -114.763291 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -31.327 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: 399 Temperature: 0.950000 Total energy: -317.639120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.639120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.639120 (E_RNA) where: Base-Base interactions energy: -215.539 where: short stacking energy: -96.327 Base-Backbone interact. energy: 0.079 local terms energy: -102.178656 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -28.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -317.065691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.065691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.065691 (E_RNA) where: Base-Base interactions energy: -214.291 where: short stacking energy: -97.668 Base-Backbone interact. energy: 0.483 local terms energy: -103.257804 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -28.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -288.913558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.913558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.913558 (E_RNA) where: Base-Base interactions energy: -195.745 where: short stacking energy: -83.575 Base-Backbone interact. energy: -0.466 local terms energy: -92.703208 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -24.564 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: 399 Temperature: 1.100000 Total energy: -270.103169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.103169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.103169 (E_RNA) where: Base-Base interactions energy: -187.187 where: short stacking energy: -79.666 Base-Backbone interact. energy: -0.366 local terms energy: -82.549886 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -23.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -285.270488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.270488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.270488 (E_RNA) where: Base-Base interactions energy: -193.861 where: short stacking energy: -86.075 Base-Backbone interact. energy: -0.192 local terms energy: -91.217333 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -24.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -265.541745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.541745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.541745 (E_RNA) where: Base-Base interactions energy: -177.298 where: short stacking energy: -72.605 Base-Backbone interact. energy: 0.150 local terms energy: -88.394482 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -12.263 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -22.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -118.941919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.941919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.941919 (E_RNA) where: Base-Base interactions energy: -53.122 where: short stacking energy: -53.092 Base-Backbone interact. energy: -0.121 local terms energy: -65.698996 where: bonds (distance) C4'-P energy: -9.462 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -12.188 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: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -105.672412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.672412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.672412 (E_RNA) where: Base-Base interactions energy: -46.660 where: short stacking energy: -33.798 Base-Backbone interact. energy: -0.569 local terms energy: -58.443591 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -5.137 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: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -93.663984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.663984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.663984 (E_RNA) where: Base-Base interactions energy: -35.209 where: short stacking energy: -33.641 Base-Backbone interact. energy: -0.112 local terms energy: -58.343855 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -4.152 tors. eta vs tors. theta energy: -7.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -328.385698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.385698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.385698 (E_RNA) where: Base-Base interactions energy: -219.991 where: short stacking energy: -98.305 Base-Backbone interact. energy: -0.114 local terms energy: -108.281448 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -31.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -317.999393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.999393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.999393 (E_RNA) where: Base-Base interactions energy: -218.428 where: short stacking energy: -99.144 Base-Backbone interact. energy: 0.005 local terms energy: -99.576393 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -30.523 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: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -319.896609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.896609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.896609 (E_RNA) where: Base-Base interactions energy: -211.010 where: short stacking energy: -104.239 Base-Backbone interact. energy: -0.028 local terms energy: -108.858665 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -28.997 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: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -283.563094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.563094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.563094 (E_RNA) where: Base-Base interactions energy: -192.052 where: short stacking energy: -76.580 Base-Backbone interact. energy: -0.141 local terms energy: -91.369613 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -293.517669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.517669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.517669 (E_RNA) where: Base-Base interactions energy: -205.875 where: short stacking energy: -87.125 Base-Backbone interact. energy: -0.106 local terms energy: -87.536537 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -22.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -279.895466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.895466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.895466 (E_RNA) where: Base-Base interactions energy: -191.195 where: short stacking energy: -72.845 Base-Backbone interact. energy: -0.509 local terms energy: -88.191848 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -23.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -257.606216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.606216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.606216 (E_RNA) where: Base-Base interactions energy: -172.445 where: short stacking energy: -69.480 Base-Backbone interact. energy: -0.981 local terms energy: -84.179652 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -20.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -105.656271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.656271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.656271 (E_RNA) where: Base-Base interactions energy: -33.921 where: short stacking energy: -33.221 Base-Backbone interact. energy: -0.106 local terms energy: -71.629725 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -13.272 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: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -94.425648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.425648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.425648 (E_RNA) where: Base-Base interactions energy: -30.866 where: short stacking energy: -26.704 Base-Backbone interact. energy: -0.320 local terms energy: -63.239166 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -10.337 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -2.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -97.231997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.231997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.231997 (E_RNA) where: Base-Base interactions energy: -40.100 where: short stacking energy: -25.012 Base-Backbone interact. energy: -0.673 local terms energy: -56.459530 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -12.141 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: 4.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -340.437073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.437073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.437073 (E_RNA) where: Base-Base interactions energy: -227.676 where: short stacking energy: -105.277 Base-Backbone interact. energy: -0.170 local terms energy: -112.590995 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -30.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -320.173011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.173011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.173011 (E_RNA) where: Base-Base interactions energy: -218.180 where: short stacking energy: -100.179 Base-Backbone interact. energy: -0.001 local terms energy: -101.991420 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -313.989716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.989716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.989716 (E_RNA) where: Base-Base interactions energy: -209.007 where: short stacking energy: -92.803 Base-Backbone interact. energy: -0.035 local terms energy: -104.947155 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -11.925 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: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -314.400694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.400694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.400694 (E_RNA) where: Base-Base interactions energy: -209.000 where: short stacking energy: -93.760 Base-Backbone interact. energy: -0.475 local terms energy: -104.925140 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -15.393 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: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -279.587433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.587433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.587433 (E_RNA) where: Base-Base interactions energy: -191.853 where: short stacking energy: -82.272 Base-Backbone interact. energy: -0.005 local terms energy: -87.729246 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -11.368 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: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -259.839891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.839891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.839891 (E_RNA) where: Base-Base interactions energy: -167.920 where: short stacking energy: -65.962 Base-Backbone interact. energy: -0.014 local terms energy: -91.906315 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -253.245536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.245536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.245536 (E_RNA) where: Base-Base interactions energy: -180.115 where: short stacking energy: -66.077 Base-Backbone interact. energy: -0.586 local terms energy: -72.544239 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -7.540 tors. eta vs tors. theta energy: -19.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -116.352663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.352663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.352663 (E_RNA) where: Base-Base interactions energy: -57.562 where: short stacking energy: -39.324 Base-Backbone interact. energy: -0.160 local terms energy: -58.631024 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -12.585 flat angles P-C4'-P energy: -5.846 tors. eta vs tors. theta energy: -3.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -106.827771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.827771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.827771 (E_RNA) where: Base-Base interactions energy: -45.147 where: short stacking energy: -35.913 Base-Backbone interact. energy: -0.551 local terms energy: -61.129393 where: bonds (distance) C4'-P energy: -11.739 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -5.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -96.938849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.938849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.938849 (E_RNA) where: Base-Base interactions energy: -32.620 where: short stacking energy: -32.620 Base-Backbone interact. energy: -0.146 local terms energy: -64.172113 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -11.127 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -5.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -327.010614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.010614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.010614 (E_RNA) where: Base-Base interactions energy: -214.233 where: short stacking energy: -100.182 Base-Backbone interact. energy: -0.280 local terms energy: -112.497793 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -28.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -322.868385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.868385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.868385 (E_RNA) where: Base-Base interactions energy: -220.101 where: short stacking energy: -96.842 Base-Backbone interact. energy: -0.096 local terms energy: -102.671119 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -27.409 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: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -313.095924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.095924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.095924 (E_RNA) where: Base-Base interactions energy: -215.057 where: short stacking energy: -99.171 Base-Backbone interact. energy: -0.095 local terms energy: -97.943622 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -308.039550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.039550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.039550 (E_RNA) where: Base-Base interactions energy: -209.496 where: short stacking energy: -93.557 Base-Backbone interact. energy: -0.203 local terms energy: -98.341529 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -26.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -267.901042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.901042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.901042 (E_RNA) where: Base-Base interactions energy: -176.834 where: short stacking energy: -92.626 Base-Backbone interact. energy: -0.012 local terms energy: -91.054454 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -12.730 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -25.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -283.483204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.483204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.483204 (E_RNA) where: Base-Base interactions energy: -181.110 where: short stacking energy: -88.667 Base-Backbone interact. energy: -0.007 local terms energy: -102.365964 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -256.707651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.707651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.707651 (E_RNA) where: Base-Base interactions energy: -175.349 where: short stacking energy: -69.317 Base-Backbone interact. energy: -1.161 local terms energy: -80.197261 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -19.613 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: 402 Temperature: 1.250000 Total energy: -120.420609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.420609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.420609 (E_RNA) where: Base-Base interactions energy: -42.283 where: short stacking energy: -35.692 Base-Backbone interact. energy: -0.020 local terms energy: -78.118414 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -8.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -102.740347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.740347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.740347 (E_RNA) where: Base-Base interactions energy: -38.804 where: short stacking energy: -34.071 Base-Backbone interact. energy: -0.249 local terms energy: -63.687105 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -1.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -111.151084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.151084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.151084 (E_RNA) where: Base-Base interactions energy: -57.180 where: short stacking energy: -31.459 Base-Backbone interact. energy: -0.466 local terms energy: -53.505183 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: 3.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -330.116873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.116873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.116873 (E_RNA) where: Base-Base interactions energy: -223.339 where: short stacking energy: -102.132 Base-Backbone interact. energy: -0.029 local terms energy: -106.749250 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -28.558 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: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -321.943631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.943631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.943631 (E_RNA) where: Base-Base interactions energy: -216.236 where: short stacking energy: -97.930 Base-Backbone interact. energy: -0.041 local terms energy: -105.666905 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -29.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -307.428566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.428566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.428566 (E_RNA) where: Base-Base interactions energy: -196.875 where: short stacking energy: -85.942 Base-Backbone interact. energy: -1.718 local terms energy: -108.835238 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -26.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -287.281206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.281206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.281206 (E_RNA) where: Base-Base interactions energy: -201.571 where: short stacking energy: -76.934 Base-Backbone interact. energy: -0.607 local terms energy: -85.103198 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -18.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -264.948655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.948655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.948655 (E_RNA) where: Base-Base interactions energy: -169.261 where: short stacking energy: -81.456 Base-Backbone interact. energy: -0.081 local terms energy: -95.606582 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -22.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -274.618853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.618853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.618853 (E_RNA) where: Base-Base interactions energy: -188.514 where: short stacking energy: -76.211 Base-Backbone interact. energy: -0.126 local terms energy: -85.978776 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -10.765 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -25.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -248.675817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.675817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.675817 (E_RNA) where: Base-Base interactions energy: -164.466 where: short stacking energy: -68.748 Base-Backbone interact. energy: -0.022 local terms energy: -84.187435 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -19.584 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: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -106.319317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.319317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.319317 (E_RNA) where: Base-Base interactions energy: -47.887 where: short stacking energy: -42.354 Base-Backbone interact. energy: -0.485 local terms energy: -57.946664 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -10.459 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -9.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -123.586953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.586953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.586953 (E_RNA) where: Base-Base interactions energy: -62.866 where: short stacking energy: -42.828 Base-Backbone interact. energy: 0.625 local terms energy: -61.345656 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -10.755 flat angles P-C4'-P energy: -6.939 tors. eta vs tors. theta energy: -6.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -111.307686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.307686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.307686 (E_RNA) where: Base-Base interactions energy: -51.836 where: short stacking energy: -37.167 Base-Backbone interact. energy: 0.807 local terms energy: -60.278351 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -4.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -324.336873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.336873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.336873 (E_RNA) where: Base-Base interactions energy: -216.260 where: short stacking energy: -99.166 Base-Backbone interact. energy: -0.075 local terms energy: -108.001866 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -29.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -318.603789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.603789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.603789 (E_RNA) where: Base-Base interactions energy: -219.142 where: short stacking energy: -95.707 Base-Backbone interact. energy: -0.065 local terms energy: -99.397296 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -25.309 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: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -307.324583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.324583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.324583 (E_RNA) where: Base-Base interactions energy: -208.246 where: short stacking energy: -94.929 Base-Backbone interact. energy: -1.283 local terms energy: -97.794791 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -30.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -289.757646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.757646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.757646 (E_RNA) where: Base-Base interactions energy: -192.610 where: short stacking energy: -88.546 Base-Backbone interact. energy: -0.112 local terms energy: -97.035668 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -28.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -284.743539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.743539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.743539 (E_RNA) where: Base-Base interactions energy: -190.821 where: short stacking energy: -83.397 Base-Backbone interact. energy: -0.051 local terms energy: -93.871482 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -26.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -269.292943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.292943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.292943 (E_RNA) where: Base-Base interactions energy: -173.340 where: short stacking energy: -89.445 Base-Backbone interact. energy: -0.001 local terms energy: -95.951390 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -12.947 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -29.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -261.223732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.223732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.223732 (E_RNA) where: Base-Base interactions energy: -171.459 where: short stacking energy: -75.034 Base-Backbone interact. energy: -0.635 local terms energy: -89.129699 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -23.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -118.875286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.875286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.875286 (E_RNA) where: Base-Base interactions energy: -39.784 where: short stacking energy: -38.394 Base-Backbone interact. energy: -0.374 local terms energy: -78.716944 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -7.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -106.372536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.372536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.372536 (E_RNA) where: Base-Base interactions energy: -42.680 where: short stacking energy: -24.514 Base-Backbone interact. energy: -0.305 local terms energy: -63.387649 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: 2.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -103.763950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.763950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.763950 (E_RNA) where: Base-Base interactions energy: -41.593 where: short stacking energy: -31.898 Base-Backbone interact. energy: -0.298 local terms energy: -61.873023 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -3.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -321.676868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.676868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.676868 (E_RNA) where: Base-Base interactions energy: -221.495 where: short stacking energy: -100.115 Base-Backbone interact. energy: -0.410 local terms energy: -99.771938 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -29.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -324.132342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.132342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.132342 (E_RNA) where: Base-Base interactions energy: -220.848 where: short stacking energy: -96.172 Base-Backbone interact. energy: -1.016 local terms energy: -102.268750 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -313.656226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.656226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.656226 (E_RNA) where: Base-Base interactions energy: -212.002 where: short stacking energy: -92.994 Base-Backbone interact. energy: -0.094 local terms energy: -101.559881 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -12.586 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: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -294.923569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.923569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.923569 (E_RNA) where: Base-Base interactions energy: -201.250 where: short stacking energy: -82.620 Base-Backbone interact. energy: -0.018 local terms energy: -93.656153 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -24.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -278.028253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.028253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.028253 (E_RNA) where: Base-Base interactions energy: -191.679 where: short stacking energy: -75.674 Base-Backbone interact. energy: 0.056 local terms energy: -86.405010 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -24.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -262.994751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.994751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.994751 (E_RNA) where: Base-Base interactions energy: -173.319 where: short stacking energy: -71.940 Base-Backbone interact. energy: -0.028 local terms energy: -89.648102 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -11.800 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: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -266.928432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.928432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.928432 (E_RNA) where: Base-Base interactions energy: -183.322 where: short stacking energy: -72.317 Base-Backbone interact. energy: -0.055 local terms energy: -83.551388 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -19.736 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: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -102.307033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.307033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.307033 (E_RNA) where: Base-Base interactions energy: -47.039 where: short stacking energy: -46.460 Base-Backbone interact. energy: 1.120 local terms energy: -56.388669 where: bonds (distance) C4'-P energy: -9.833 bonds (distance) P-C4' energy: -12.706 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -3.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -99.640972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.640972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.640972 (E_RNA) where: Base-Base interactions energy: -36.171 where: short stacking energy: -32.709 Base-Backbone interact. energy: -0.567 local terms energy: -62.903274 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: 0.164 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: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -100.745141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.745141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.745141 (E_RNA) where: Base-Base interactions energy: -32.427 where: short stacking energy: -28.737 Base-Backbone interact. energy: -0.959 local terms energy: -67.358666 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -7.600 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -4.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -326.683483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.683483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.683483 (E_RNA) where: Base-Base interactions energy: -219.510 where: short stacking energy: -96.131 Base-Backbone interact. energy: -1.659 local terms energy: -105.515321 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -27.650 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: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -317.521180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.521180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.521180 (E_RNA) where: Base-Base interactions energy: -219.672 where: short stacking energy: -101.320 Base-Backbone interact. energy: -0.079 local terms energy: -97.770180 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -31.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -303.323180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.323180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.323180 (E_RNA) where: Base-Base interactions energy: -196.787 where: short stacking energy: -81.951 Base-Backbone interact. energy: -0.003 local terms energy: -106.533893 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -285.172977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.172977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.172977 (E_RNA) where: Base-Base interactions energy: -192.762 where: short stacking energy: -80.486 Base-Backbone interact. energy: -0.891 local terms energy: -91.519761 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -22.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -264.592289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.592289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.592289 (E_RNA) where: Base-Base interactions energy: -185.915 where: short stacking energy: -75.909 Base-Backbone interact. energy: -0.097 local terms energy: -78.580930 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -20.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -265.008677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.008677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.008677 (E_RNA) where: Base-Base interactions energy: -181.839 where: short stacking energy: -71.642 Base-Backbone interact. energy: -0.183 local terms energy: -82.986148 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -19.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -116.885154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.885154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.885154 (E_RNA) where: Base-Base interactions energy: -37.430 where: short stacking energy: -37.430 Base-Backbone interact. energy: 0.891 local terms energy: -80.346239 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -4.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -276.937009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.937009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.937009 (E_RNA) where: Base-Base interactions energy: -188.493 where: short stacking energy: -85.486 Base-Backbone interact. energy: 0.081 local terms energy: -88.525395 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -12.423 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -22.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -107.947676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.947676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.947676 (E_RNA) where: Base-Base interactions energy: -39.330 where: short stacking energy: -39.330 Base-Backbone interact. energy: 0.806 local terms energy: -69.424216 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -3.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -89.712510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.712510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.712510 (E_RNA) where: Base-Base interactions energy: -29.928 where: short stacking energy: -29.928 Base-Backbone interact. energy: -0.295 local terms energy: -59.489057 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -12.468 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -4.778 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: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -309.849452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.849452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.849452 (E_RNA) where: Base-Base interactions energy: -204.652 where: short stacking energy: -92.142 Base-Backbone interact. energy: -0.087 local terms energy: -105.110114 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -319.939737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.939737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.939737 (E_RNA) where: Base-Base interactions energy: -211.172 where: short stacking energy: -97.859 Base-Backbone interact. energy: -0.493 local terms energy: -108.274933 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -32.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -310.515296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.515296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.515296 (E_RNA) where: Base-Base interactions energy: -211.213 where: short stacking energy: -95.620 Base-Backbone interact. energy: -0.312 local terms energy: -98.990475 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -29.275 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: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -270.413164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.413164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.413164 (E_RNA) where: Base-Base interactions energy: -191.015 where: short stacking energy: -78.451 Base-Backbone interact. energy: -0.972 local terms energy: -78.426578 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -12.063 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -20.738 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: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -281.853049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.853049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.853049 (E_RNA) where: Base-Base interactions energy: -195.680 where: short stacking energy: -80.391 Base-Backbone interact. energy: 0.445 local terms energy: -86.618070 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -28.587 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: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -248.268431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.268431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.268431 (E_RNA) where: Base-Base interactions energy: -160.864 where: short stacking energy: -61.840 Base-Backbone interact. energy: -0.299 local terms energy: -87.105281 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -19.504 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: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -110.363062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.363062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.363062 (E_RNA) where: Base-Base interactions energy: -45.402 where: short stacking energy: -30.109 Base-Backbone interact. energy: 0.927 local terms energy: -65.888121 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -11.305 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -1.144 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: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -231.264826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.264826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.264826 (E_RNA) where: Base-Base interactions energy: -152.600 where: short stacking energy: -63.380 Base-Backbone interact. energy: -0.153 local terms energy: -78.511705 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -15.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -105.425720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.425720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.425720 (E_RNA) where: Base-Base interactions energy: -44.248 where: short stacking energy: -37.860 Base-Backbone interact. energy: 3.048 local terms energy: -64.226039 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -4.860 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -6.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -93.936889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.936889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.936889 (E_RNA) where: Base-Base interactions energy: -37.240 where: short stacking energy: -20.791 Base-Backbone interact. energy: -0.600 local terms energy: -56.096742 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: 6.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -323.910296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.910296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.910296 (E_RNA) where: Base-Base interactions energy: -218.790 where: short stacking energy: -97.479 Base-Backbone interact. energy: -1.150 local terms energy: -103.970105 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -30.486 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: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -322.761278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.761278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.761278 (E_RNA) where: Base-Base interactions energy: -212.856 where: short stacking energy: -101.760 Base-Backbone interact. energy: -0.003 local terms energy: -109.901691 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -32.326 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: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -304.049560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.049560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.049560 (E_RNA) where: Base-Base interactions energy: -207.195 where: short stacking energy: -92.322 Base-Backbone interact. energy: -0.855 local terms energy: -95.999363 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -25.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -271.032235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.032235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.032235 (E_RNA) where: Base-Base interactions energy: -173.022 where: short stacking energy: -71.455 Base-Backbone interact. energy: -0.111 local terms energy: -97.899186 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -20.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -282.276304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.276304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.276304 (E_RNA) where: Base-Base interactions energy: -199.965 where: short stacking energy: -84.035 Base-Backbone interact. energy: -0.170 local terms energy: -82.141622 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -278.110011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.110011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.110011 (E_RNA) where: Base-Base interactions energy: -192.118 where: short stacking energy: -66.389 Base-Backbone interact. energy: -1.041 local terms energy: -84.951113 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -17.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -218.860774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.860774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.860774 (E_RNA) where: Base-Base interactions energy: -136.755 where: short stacking energy: -67.304 Base-Backbone interact. energy: -0.010 local terms energy: -82.095963 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -12.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -130.178466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.178466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.178466 (E_RNA) where: Base-Base interactions energy: -59.870 where: short stacking energy: -46.878 Base-Backbone interact. energy: -0.253 local terms energy: -70.054961 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -7.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -100.414836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.414836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.414836 (E_RNA) where: Base-Base interactions energy: -37.742 where: short stacking energy: -35.601 Base-Backbone interact. energy: -0.300 local terms energy: -62.372593 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: -7.542 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: 408 Temperature: 1.350000 Total energy: -92.866045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.866045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.866045 (E_RNA) where: Base-Base interactions energy: -42.381 where: short stacking energy: -30.010 Base-Backbone interact. energy: 2.355 local terms energy: -52.840402 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: 1.229 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: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -323.417789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.417789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.417789 (E_RNA) where: Base-Base interactions energy: -225.226 where: short stacking energy: -104.545 Base-Backbone interact. energy: -1.350 local terms energy: -96.842366 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -324.246353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.246353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.246353 (E_RNA) where: Base-Base interactions energy: -220.753 where: short stacking energy: -101.675 Base-Backbone interact. energy: -0.002 local terms energy: -103.492023 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -29.312 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: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -309.862110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.862110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.862110 (E_RNA) where: Base-Base interactions energy: -205.979 where: short stacking energy: -95.557 Base-Backbone interact. energy: 1.190 local terms energy: -105.073584 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -268.039659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.039659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.039659 (E_RNA) where: Base-Base interactions energy: -175.279 where: short stacking energy: -76.765 Base-Backbone interact. energy: -1.009 local terms energy: -91.751885 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -19.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -272.669812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.669812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.669812 (E_RNA) where: Base-Base interactions energy: -185.731 where: short stacking energy: -76.606 Base-Backbone interact. energy: -0.125 local terms energy: -86.813302 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -21.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -242.804395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.804395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.804395 (E_RNA) where: Base-Base interactions energy: -157.339 where: short stacking energy: -69.695 Base-Backbone interact. energy: -0.431 local terms energy: -85.034616 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -19.212 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: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -260.992662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.992662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.992662 (E_RNA) where: Base-Base interactions energy: -177.800 where: short stacking energy: -69.877 Base-Backbone interact. energy: 0.634 local terms energy: -83.827352 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -18.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -119.595358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.595358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.595358 (E_RNA) where: Base-Base interactions energy: -43.235 where: short stacking energy: -33.188 Base-Backbone interact. energy: -0.081 local terms energy: -76.279688 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -8.228 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: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -112.354674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.354674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.354674 (E_RNA) where: Base-Base interactions energy: -52.212 where: short stacking energy: -35.662 Base-Backbone interact. energy: -0.821 local terms energy: -59.322216 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -6.998 tors. eta vs tors. theta energy: -3.091 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: 409 Temperature: 1.350000 Total energy: -92.173609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.173609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.173609 (E_RNA) where: Base-Base interactions energy: -28.108 where: short stacking energy: -24.602 Base-Backbone interact. energy: -0.041 local terms energy: -64.023837 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -6.480 tors. eta vs tors. theta energy: -3.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -332.743317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.743317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.743317 (E_RNA) where: Base-Base interactions energy: -227.746 where: short stacking energy: -97.149 Base-Backbone interact. energy: -0.095 local terms energy: -104.902999 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -307.671779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.671779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.671779 (E_RNA) where: Base-Base interactions energy: -205.514 where: short stacking energy: -96.915 Base-Backbone interact. energy: -0.093 local terms energy: -102.064330 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -27.634 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: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -285.045034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.045034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.045034 (E_RNA) where: Base-Base interactions energy: -201.130 where: short stacking energy: -74.604 Base-Backbone interact. energy: -0.824 local terms energy: -83.091506 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -11.969 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -19.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -305.721746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.721746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.721746 (E_RNA) where: Base-Base interactions energy: -194.886 where: short stacking energy: -85.234 Base-Backbone interact. energy: -0.055 local terms energy: -110.780468 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -29.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -277.429402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.429402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.429402 (E_RNA) where: Base-Base interactions energy: -184.976 where: short stacking energy: -70.782 Base-Backbone interact. energy: -0.607 local terms energy: -91.846383 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -20.811 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: 410 Temperature: 1.150000 Total energy: -220.124630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.124630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.124630 (E_RNA) where: Base-Base interactions energy: -140.619 where: short stacking energy: -66.963 Base-Backbone interact. energy: -0.555 local terms energy: -78.951316 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -16.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -235.593761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.593761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.593761 (E_RNA) where: Base-Base interactions energy: -161.828 where: short stacking energy: -75.909 Base-Backbone interact. energy: -0.351 local terms energy: -73.414754 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -13.662 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: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -107.536306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.536306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.536306 (E_RNA) where: Base-Base interactions energy: -40.481 where: short stacking energy: -25.104 Base-Backbone interact. energy: -0.113 local terms energy: -66.941595 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -4.938 tors. eta vs tors. theta energy: -7.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -112.264856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.264856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.264856 (E_RNA) where: Base-Base interactions energy: -45.122 where: short stacking energy: -36.696 Base-Backbone interact. energy: -0.873 local terms energy: -66.268886 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -0.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -89.863585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.863585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.863585 (E_RNA) where: Base-Base interactions energy: -23.613 where: short stacking energy: -24.295 Base-Backbone interact. energy: 0.748 local terms energy: -66.998324 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: 1.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -329.783954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.783954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.783954 (E_RNA) where: Base-Base interactions energy: -219.378 where: short stacking energy: -97.262 Base-Backbone interact. energy: -0.055 local terms energy: -110.350642 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -30.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -320.074505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.074505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.074505 (E_RNA) where: Base-Base interactions energy: -217.608 where: short stacking energy: -96.000 Base-Backbone interact. energy: -0.005 local terms energy: -102.461532 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -31.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -255.411488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.411488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.411488 (E_RNA) where: Base-Base interactions energy: -165.433 where: short stacking energy: -70.584 Base-Backbone interact. energy: -0.280 local terms energy: -89.698550 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -14.658 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: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -305.311064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.311064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.311064 (E_RNA) where: Base-Base interactions energy: -206.164 where: short stacking energy: -94.098 Base-Backbone interact. energy: -1.685 local terms energy: -97.461692 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -30.064 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: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -276.459107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.459107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.459107 (E_RNA) where: Base-Base interactions energy: -184.464 where: short stacking energy: -71.217 Base-Backbone interact. energy: -1.637 local terms energy: -90.357931 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -25.385 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: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -274.027838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.027838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.027838 (E_RNA) where: Base-Base interactions energy: -185.360 where: short stacking energy: -82.223 Base-Backbone interact. energy: -0.184 local terms energy: -88.483012 where: bonds (distance) C4'-P energy: -11.614 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -217.815579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.815579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.815579 (E_RNA) where: Base-Base interactions energy: -134.736 where: short stacking energy: -62.690 Base-Backbone interact. energy: 0.127 local terms energy: -83.206898 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -16.557 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: 411 Temperature: 1.250000 Total energy: -101.664870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.664870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.664870 (E_RNA) where: Base-Base interactions energy: -44.445 where: short stacking energy: -44.445 Base-Backbone interact. energy: 0.367 local terms energy: -57.586874 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -13.382 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -5.591 tors. eta vs tors. theta energy: -2.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -102.069986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.069986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.069986 (E_RNA) where: Base-Base interactions energy: -38.888 where: short stacking energy: -38.888 Base-Backbone interact. energy: 0.119 local terms energy: -63.300866 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -5.100 tors. eta vs tors. theta energy: -2.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -92.007183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.007183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.007183 (E_RNA) where: Base-Base interactions energy: -25.769 where: short stacking energy: -27.369 Base-Backbone interact. energy: 0.799 local terms energy: -67.037713 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -4.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -318.905600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.905600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.905600 (E_RNA) where: Base-Base interactions energy: -218.383 where: short stacking energy: -96.344 Base-Backbone interact. energy: -1.753 local terms energy: -98.769476 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -27.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -329.738609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.738609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.738609 (E_RNA) where: Base-Base interactions energy: -216.713 where: short stacking energy: -99.013 Base-Backbone interact. energy: -2.223 local terms energy: -110.802983 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -31.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -310.929745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.929745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.929745 (E_RNA) where: Base-Base interactions energy: -211.325 where: short stacking energy: -96.779 Base-Backbone interact. energy: -0.596 local terms energy: -99.009171 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -284.344137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.344137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.344137 (E_RNA) where: Base-Base interactions energy: -183.722 where: short stacking energy: -87.936 Base-Backbone interact. energy: -0.091 local terms energy: -100.531223 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -275.871395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.871395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.871395 (E_RNA) where: Base-Base interactions energy: -178.344 where: short stacking energy: -84.230 Base-Backbone interact. energy: -0.031 local terms energy: -97.496416 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -22.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -271.069324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.069324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.069324 (E_RNA) where: Base-Base interactions energy: -188.837 where: short stacking energy: -81.032 Base-Backbone interact. energy: -0.252 local terms energy: -81.979722 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -11.564 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -228.512896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.512896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.512896 (E_RNA) where: Base-Base interactions energy: -145.414 where: short stacking energy: -63.331 Base-Backbone interact. energy: -0.799 local terms energy: -82.299450 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -19.288 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: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -116.418010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.418010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.418010 (E_RNA) where: Base-Base interactions energy: -45.912 where: short stacking energy: -41.365 Base-Backbone interact. energy: -0.192 local terms energy: -70.314551 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: -5.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -105.054884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.054884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.054884 (E_RNA) where: Base-Base interactions energy: -34.491 where: short stacking energy: -29.297 Base-Backbone interact. energy: -0.237 local terms energy: -70.326714 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -2.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -92.578639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.578639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.578639 (E_RNA) where: Base-Base interactions energy: -44.013 where: short stacking energy: -29.826 Base-Backbone interact. energy: -0.466 local terms energy: -48.099016 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -10.201 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -2.845 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: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -323.949725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.949725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.949725 (E_RNA) where: Base-Base interactions energy: -220.676 where: short stacking energy: -94.452 Base-Backbone interact. energy: -0.595 local terms energy: -102.678433 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -29.175 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: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -322.346961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.346961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.346961 (E_RNA) where: Base-Base interactions energy: -218.307 where: short stacking energy: -101.346 Base-Backbone interact. energy: -0.824 local terms energy: -103.216289 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -28.630 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: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -313.221218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.221218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.221218 (E_RNA) where: Base-Base interactions energy: -211.773 where: short stacking energy: -88.082 Base-Backbone interact. energy: -0.623 local terms energy: -100.824511 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -26.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -275.658522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.658522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.658522 (E_RNA) where: Base-Base interactions energy: -178.684 where: short stacking energy: -82.212 Base-Backbone interact. energy: -1.416 local terms energy: -95.558641 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -25.447 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: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -268.127791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.127791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.127791 (E_RNA) where: Base-Base interactions energy: -174.746 where: short stacking energy: -76.820 Base-Backbone interact. energy: -0.172 local terms energy: -93.209552 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -22.405 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: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -270.439642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.439642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.439642 (E_RNA) where: Base-Base interactions energy: -174.162 where: short stacking energy: -78.225 Base-Backbone interact. energy: -0.021 local terms energy: -96.256174 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -26.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -264.795749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.795749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.795749 (E_RNA) where: Base-Base interactions energy: -164.163 where: short stacking energy: -72.259 Base-Backbone interact. energy: -0.294 local terms energy: -100.338613 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -24.665 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: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -108.977939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.977939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.977939 (E_RNA) where: Base-Base interactions energy: -46.851 where: short stacking energy: -45.686 Base-Backbone interact. energy: 0.071 local terms energy: -62.197817 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -3.419 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: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -105.879057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.879057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.879057 (E_RNA) where: Base-Base interactions energy: -42.724 where: short stacking energy: -37.954 Base-Backbone interact. energy: 0.631 local terms energy: -63.785979 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -10.507 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -6.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -114.072665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.072665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.072665 (E_RNA) where: Base-Base interactions energy: -48.360 where: short stacking energy: -27.984 Base-Backbone interact. energy: -0.004 local terms energy: -65.708383 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -11.792 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -5.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -317.664731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.664731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.664731 (E_RNA) where: Base-Base interactions energy: -214.715 where: short stacking energy: -96.944 Base-Backbone interact. energy: -0.001 local terms energy: -102.949341 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -29.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -329.182565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.182565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.182565 (E_RNA) where: Base-Base interactions energy: -217.624 where: short stacking energy: -99.135 Base-Backbone interact. energy: -0.163 local terms energy: -111.395590 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -312.368150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.368150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.368150 (E_RNA) where: Base-Base interactions energy: -208.706 where: short stacking energy: -91.549 Base-Backbone interact. energy: -0.002 local terms energy: -103.659695 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -15.265 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: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -285.006586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.006586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.006586 (E_RNA) where: Base-Base interactions energy: -192.029 where: short stacking energy: -75.093 Base-Backbone interact. energy: -0.026 local terms energy: -92.951556 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -22.642 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: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -274.622122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.622122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.622122 (E_RNA) where: Base-Base interactions energy: -193.707 where: short stacking energy: -77.571 Base-Backbone interact. energy: -0.024 local terms energy: -80.890782 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -20.715 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: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -217.337726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.337726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.337726 (E_RNA) where: Base-Base interactions energy: -145.606 where: short stacking energy: -76.683 Base-Backbone interact. energy: -0.056 local terms energy: -71.675243 where: bonds (distance) C4'-P energy: -9.324 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -16.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -239.629075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.629075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.629075 (E_RNA) where: Base-Base interactions energy: -158.066 where: short stacking energy: -64.913 Base-Backbone interact. energy: -0.004 local terms energy: -81.559141 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -17.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -131.045354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.045354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.045354 (E_RNA) where: Base-Base interactions energy: -71.641 where: short stacking energy: -39.532 Base-Backbone interact. energy: -0.391 local terms energy: -59.012930 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -3.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -99.712981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.712981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.712981 (E_RNA) where: Base-Base interactions energy: -30.925 where: short stacking energy: -28.061 Base-Backbone interact. energy: -0.339 local terms energy: -68.449447 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -6.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -104.278253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.278253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.278253 (E_RNA) where: Base-Base interactions energy: -41.215 where: short stacking energy: -38.914 Base-Backbone interact. energy: -1.164 local terms energy: -61.899886 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -3.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -323.499552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.499552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.499552 (E_RNA) where: Base-Base interactions energy: -225.312 where: short stacking energy: -102.349 Base-Backbone interact. energy: -0.488 local terms energy: -97.698970 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -14.077 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: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -323.344046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.344046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.344046 (E_RNA) where: Base-Base interactions energy: -218.873 where: short stacking energy: -100.642 Base-Backbone interact. energy: -0.819 local terms energy: -103.651561 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -29.156 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: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -316.855773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.855773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.855773 (E_RNA) where: Base-Base interactions energy: -210.631 where: short stacking energy: -93.538 Base-Backbone interact. energy: -0.019 local terms energy: -106.205034 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -28.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -289.115564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.115564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.115564 (E_RNA) where: Base-Base interactions energy: -185.795 where: short stacking energy: -80.335 Base-Backbone interact. energy: -0.031 local terms energy: -103.290064 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -291.236243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.236243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.236243 (E_RNA) where: Base-Base interactions energy: -196.575 where: short stacking energy: -85.898 Base-Backbone interact. energy: -0.090 local terms energy: -94.571012 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -25.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -228.445887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.445887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.445887 (E_RNA) where: Base-Base interactions energy: -146.454 where: short stacking energy: -62.491 Base-Backbone interact. energy: -0.001 local terms energy: -81.991106 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -17.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -229.324911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.324911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.324911 (E_RNA) where: Base-Base interactions energy: -145.348 where: short stacking energy: -59.991 Base-Backbone interact. energy: -0.110 local terms energy: -83.866496 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -19.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -115.798587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.798587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.798587 (E_RNA) where: Base-Base interactions energy: -55.861 where: short stacking energy: -15.861 Base-Backbone interact. energy: -0.730 local terms energy: -59.208043 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: 2.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -102.540212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.540212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.540212 (E_RNA) where: Base-Base interactions energy: -52.033 where: short stacking energy: -31.479 Base-Backbone interact. energy: 1.485 local terms energy: -51.992793 where: bonds (distance) C4'-P energy: -9.709 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -0.793 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: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -101.274976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.274976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.274976 (E_RNA) where: Base-Base interactions energy: -34.709 where: short stacking energy: -34.709 Base-Backbone interact. energy: -0.131 local terms energy: -66.434590 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -9.456 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: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -326.976036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.976036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.976036 (E_RNA) where: Base-Base interactions energy: -218.806 where: short stacking energy: -95.044 Base-Backbone interact. energy: -0.696 local terms energy: -107.474578 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -28.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -316.132217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.132217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.132217 (E_RNA) where: Base-Base interactions energy: -214.453 where: short stacking energy: -90.801 Base-Backbone interact. energy: -0.455 local terms energy: -101.224144 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -26.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -295.182045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.182045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.182045 (E_RNA) where: Base-Base interactions energy: -203.480 where: short stacking energy: -75.785 Base-Backbone interact. energy: -0.163 local terms energy: -91.539937 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -24.854 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: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -296.612776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.612776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.612776 (E_RNA) where: Base-Base interactions energy: -202.413 where: short stacking energy: -90.906 Base-Backbone interact. energy: -0.194 local terms energy: -94.005973 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -25.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -273.453145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.453145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.453145 (E_RNA) where: Base-Base interactions energy: -175.792 where: short stacking energy: -80.409 Base-Backbone interact. energy: -0.308 local terms energy: -97.353093 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -24.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -268.848717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.848717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.848717 (E_RNA) where: Base-Base interactions energy: -176.677 where: short stacking energy: -75.496 Base-Backbone interact. energy: -0.007 local terms energy: -92.164876 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -22.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -235.074355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.074355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.074355 (E_RNA) where: Base-Base interactions energy: -148.056 where: short stacking energy: -68.140 Base-Backbone interact. energy: -0.181 local terms energy: -86.837297 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -18.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -134.832532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.832532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.832532 (E_RNA) where: Base-Base interactions energy: -59.829 where: short stacking energy: -39.801 Base-Backbone interact. energy: -0.624 local terms energy: -74.379463 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -5.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -128.265527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.265527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.265527 (E_RNA) where: Base-Base interactions energy: -72.177 where: short stacking energy: -31.391 Base-Backbone interact. energy: -0.071 local terms energy: -56.017211 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -4.938 tors. eta vs tors. theta energy: -3.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -94.165731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.165731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.165731 (E_RNA) where: Base-Base interactions energy: -33.324 where: short stacking energy: -24.283 Base-Backbone interact. energy: 0.623 local terms energy: -61.465288 where: bonds (distance) C4'-P energy: -11.501 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: 0.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -328.491990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.491990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.491990 (E_RNA) where: Base-Base interactions energy: -214.462 where: short stacking energy: -102.014 Base-Backbone interact. energy: -0.744 local terms energy: -113.286044 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -320.485199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.485199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.485199 (E_RNA) where: Base-Base interactions energy: -218.295 where: short stacking energy: -97.651 Base-Backbone interact. energy: -0.290 local terms energy: -101.900676 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -13.393 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: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -273.868953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.868953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.868953 (E_RNA) where: Base-Base interactions energy: -175.923 where: short stacking energy: -71.495 Base-Backbone interact. energy: -0.434 local terms energy: -97.512566 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -18.541 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: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -285.642717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.642717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.642717 (E_RNA) where: Base-Base interactions energy: -193.266 where: short stacking energy: -81.809 Base-Backbone interact. energy: -0.099 local terms energy: -92.277369 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -25.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -269.146932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.146932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.146932 (E_RNA) where: Base-Base interactions energy: -169.913 where: short stacking energy: -73.604 Base-Backbone interact. energy: -0.005 local terms energy: -99.228627 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -274.091608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.091608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.091608 (E_RNA) where: Base-Base interactions energy: -181.897 where: short stacking energy: -82.128 Base-Backbone interact. energy: -1.288 local terms energy: -90.907071 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -24.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -222.762899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.762899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.762899 (E_RNA) where: Base-Base interactions energy: -143.404 where: short stacking energy: -70.046 Base-Backbone interact. energy: -0.628 local terms energy: -78.730180 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -13.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -134.576394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.576394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.576394 (E_RNA) where: Base-Base interactions energy: -66.577 where: short stacking energy: -37.874 Base-Backbone interact. energy: 0.543 local terms energy: -68.542064 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -2.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -105.350913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.350913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.350913 (E_RNA) where: Base-Base interactions energy: -45.509 where: short stacking energy: -30.844 Base-Backbone interact. energy: 0.293 local terms energy: -60.135406 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -10.467 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -0.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -94.077263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.077263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.077263 (E_RNA) where: Base-Base interactions energy: -42.249 where: short stacking energy: -31.139 Base-Backbone interact. energy: -0.824 local terms energy: -51.003657 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -6.766 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: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -329.778049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.778049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.778049 (E_RNA) where: Base-Base interactions energy: -220.501 where: short stacking energy: -96.390 Base-Backbone interact. energy: -0.507 local terms energy: -108.769814 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -29.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -315.792886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.792886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.792886 (E_RNA) where: Base-Base interactions energy: -215.058 where: short stacking energy: -103.572 Base-Backbone interact. energy: -0.000 local terms energy: -100.734710 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -297.511531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.511531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.511531 (E_RNA) where: Base-Base interactions energy: -200.041 where: short stacking energy: -80.141 Base-Backbone interact. energy: -0.012 local terms energy: -97.459085 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -22.197 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: 418 Temperature: 1.050000 Total energy: -286.117923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.117923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.117923 (E_RNA) where: Base-Base interactions energy: -190.006 where: short stacking energy: -85.256 Base-Backbone interact. energy: -0.384 local terms energy: -95.728039 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -12.164 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: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -253.221458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.221458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.221458 (E_RNA) where: Base-Base interactions energy: -173.836 where: short stacking energy: -69.690 Base-Backbone interact. energy: 0.193 local terms energy: -79.578531 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -17.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -235.404694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.404694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.404694 (E_RNA) where: Base-Base interactions energy: -163.999 where: short stacking energy: -76.008 Base-Backbone interact. energy: -0.108 local terms energy: -71.297308 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -9.039 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -19.163 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: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -215.168616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.168616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.168616 (E_RNA) where: Base-Base interactions energy: -137.885 where: short stacking energy: -71.078 Base-Backbone interact. energy: -0.027 local terms energy: -77.256544 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -11.539 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -19.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -109.239537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.239537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.239537 (E_RNA) where: Base-Base interactions energy: -38.290 where: short stacking energy: -38.290 Base-Backbone interact. energy: -0.110 local terms energy: -70.839297 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -3.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -106.406510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.406510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.406510 (E_RNA) where: Base-Base interactions energy: -34.059 where: short stacking energy: -11.802 Base-Backbone interact. energy: 3.181 local terms energy: -75.527951 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: 0.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -90.627426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.627426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.627426 (E_RNA) where: Base-Base interactions energy: -26.391 where: short stacking energy: -15.257 Base-Backbone interact. energy: -0.187 local terms energy: -64.049709 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: 2.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -325.800435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.800435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.800435 (E_RNA) where: Base-Base interactions energy: -222.531 where: short stacking energy: -95.960 Base-Backbone interact. energy: -0.539 local terms energy: -102.730442 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -28.217 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: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -315.269360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.269360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.269360 (E_RNA) where: Base-Base interactions energy: -212.648 where: short stacking energy: -94.392 Base-Backbone interact. energy: -0.199 local terms energy: -102.422365 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -26.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -297.399952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.399952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.399952 (E_RNA) where: Base-Base interactions energy: -199.239 where: short stacking energy: -84.861 Base-Backbone interact. energy: -0.027 local terms energy: -98.134046 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -272.020171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.020171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.020171 (E_RNA) where: Base-Base interactions energy: -189.587 where: short stacking energy: -73.452 Base-Backbone interact. energy: -0.577 local terms energy: -81.856084 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -18.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -264.519371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.519371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.519371 (E_RNA) where: Base-Base interactions energy: -167.634 where: short stacking energy: -82.961 Base-Backbone interact. energy: -0.013 local terms energy: -96.871906 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -25.354 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: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -226.761645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.761645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.761645 (E_RNA) where: Base-Base interactions energy: -142.645 where: short stacking energy: -74.697 Base-Backbone interact. energy: -0.091 local terms energy: -84.025060 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -16.090 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: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -252.699150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.699150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.699150 (E_RNA) where: Base-Base interactions energy: -161.469 where: short stacking energy: -81.438 Base-Backbone interact. energy: -0.027 local terms energy: -91.203108 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -13.791 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -27.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -109.660158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.660158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.660158 (E_RNA) where: Base-Base interactions energy: -35.554 where: short stacking energy: -31.190 Base-Backbone interact. energy: -0.258 local terms energy: -73.848166 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -6.263 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: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -100.773316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.773316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.773316 (E_RNA) where: Base-Base interactions energy: -37.618 where: short stacking energy: -25.722 Base-Backbone interact. energy: -1.163 local terms energy: -61.992759 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -0.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -112.584121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.584121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.584121 (E_RNA) where: Base-Base interactions energy: -46.011 where: short stacking energy: -41.414 Base-Backbone interact. energy: -0.575 local terms energy: -65.998254 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -0.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -330.561099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.561099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.561099 (E_RNA) where: Base-Base interactions energy: -217.426 where: short stacking energy: -94.557 Base-Backbone interact. energy: -0.114 local terms energy: -113.021794 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -312.051735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.051735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.051735 (E_RNA) where: Base-Base interactions energy: -209.625 where: short stacking energy: -96.752 Base-Backbone interact. energy: -0.314 local terms energy: -102.113125 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -29.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -272.159175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.159175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.159175 (E_RNA) where: Base-Base interactions energy: -187.449 where: short stacking energy: -70.525 Base-Backbone interact. energy: 0.023 local terms energy: -84.733600 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -15.277 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: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -287.644723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.644723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.644723 (E_RNA) where: Base-Base interactions energy: -198.562 where: short stacking energy: -79.001 Base-Backbone interact. energy: -0.004 local terms energy: -89.078236 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -24.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -254.100263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.100263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.100263 (E_RNA) where: Base-Base interactions energy: -173.863 where: short stacking energy: -73.798 Base-Backbone interact. energy: -1.243 local terms energy: -78.994492 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -17.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -268.048953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.048953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.048953 (E_RNA) where: Base-Base interactions energy: -177.112 where: short stacking energy: -85.111 Base-Backbone interact. energy: -0.264 local terms energy: -90.672697 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -25.293 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: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -229.101327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.101327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.101327 (E_RNA) where: Base-Base interactions energy: -153.826 where: short stacking energy: -65.014 Base-Backbone interact. energy: -0.212 local terms energy: -75.063140 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -12.387 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: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -107.420672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.420672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.420672 (E_RNA) where: Base-Base interactions energy: -41.731 where: short stacking energy: -36.807 Base-Backbone interact. energy: -0.303 local terms energy: -65.386655 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -3.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -100.986128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.986128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.986128 (E_RNA) where: Base-Base interactions energy: -45.352 where: short stacking energy: -42.610 Base-Backbone interact. energy: -0.108 local terms energy: -55.526069 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -12.029 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -3.612 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: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -97.572464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.572464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.572464 (E_RNA) where: Base-Base interactions energy: -35.794 where: short stacking energy: -28.683 Base-Backbone interact. energy: -0.031 local terms energy: -61.747744 where: bonds (distance) C4'-P energy: -11.131 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -3.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -334.287298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.287298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.287298 (E_RNA) where: Base-Base interactions energy: -228.255 where: short stacking energy: -103.155 Base-Backbone interact. energy: -0.529 local terms energy: -105.503276 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -30.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -325.927650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.927650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.927650 (E_RNA) where: Base-Base interactions energy: -213.646 where: short stacking energy: -92.945 Base-Backbone interact. energy: -0.376 local terms energy: -111.905829 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -27.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -272.254913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.254913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.254913 (E_RNA) where: Base-Base interactions energy: -181.248 where: short stacking energy: -67.295 Base-Backbone interact. energy: -1.334 local terms energy: -89.673186 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -12.181 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: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -283.671918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.671918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.671918 (E_RNA) where: Base-Base interactions energy: -195.061 where: short stacking energy: -80.901 Base-Backbone interact. energy: -0.867 local terms energy: -87.744519 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -24.142 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: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -244.041429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.041429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.041429 (E_RNA) where: Base-Base interactions energy: -152.899 where: short stacking energy: -65.455 Base-Backbone interact. energy: -0.144 local terms energy: -90.998722 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -17.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -246.927237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.927237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.927237 (E_RNA) where: Base-Base interactions energy: -158.299 where: short stacking energy: -75.145 Base-Backbone interact. energy: -0.977 local terms energy: -87.650833 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -17.288 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: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -237.540491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.540491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.540491 (E_RNA) where: Base-Base interactions energy: -150.439 where: short stacking energy: -69.261 Base-Backbone interact. energy: -0.444 local terms energy: -86.658216 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -21.460 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: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -106.277990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.277990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.277990 (E_RNA) where: Base-Base interactions energy: -36.356 where: short stacking energy: -36.356 Base-Backbone interact. energy: -0.206 local terms energy: -69.715707 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -6.174 tors. eta vs tors. theta energy: -7.963 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: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -108.255476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.255476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.255476 (E_RNA) where: Base-Base interactions energy: -39.004 where: short stacking energy: -32.382 Base-Backbone interact. energy: -0.843 local terms energy: -68.408292 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: 1.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -100.812230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.812230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.812230 (E_RNA) where: Base-Base interactions energy: -41.987 where: short stacking energy: -35.060 Base-Backbone interact. energy: -0.087 local terms energy: -58.738208 where: bonds (distance) C4'-P energy: -11.472 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -0.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -327.746919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.746919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.746919 (E_RNA) where: Base-Base interactions energy: -215.676 where: short stacking energy: -96.909 Base-Backbone interact. energy: -1.604 local terms energy: -110.467088 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -16.815 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: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -328.967033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.967033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.967033 (E_RNA) where: Base-Base interactions energy: -218.792 where: short stacking energy: -99.574 Base-Backbone interact. energy: -0.778 local terms energy: -109.397018 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -29.910 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: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -297.971071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.971071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.971071 (E_RNA) where: Base-Base interactions energy: -195.889 where: short stacking energy: -81.115 Base-Backbone interact. energy: -0.132 local terms energy: -101.949495 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -26.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -286.259379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.259379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.259379 (E_RNA) where: Base-Base interactions energy: -192.390 where: short stacking energy: -78.068 Base-Backbone interact. energy: -0.191 local terms energy: -93.678061 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -20.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -258.167998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.167998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.167998 (E_RNA) where: Base-Base interactions energy: -169.673 where: short stacking energy: -72.338 Base-Backbone interact. energy: -0.124 local terms energy: -88.370516 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -12.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -222.524180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.524180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.524180 (E_RNA) where: Base-Base interactions energy: -129.917 where: short stacking energy: -55.629 Base-Backbone interact. energy: -1.631 local terms energy: -90.975875 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -16.737 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: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -245.124691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.124691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.124691 (E_RNA) where: Base-Base interactions energy: -158.081 where: short stacking energy: -66.452 Base-Backbone interact. energy: -0.123 local terms energy: -86.921323 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -18.721 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: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -113.453913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.453913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.453913 (E_RNA) where: Base-Base interactions energy: -49.361 where: short stacking energy: -43.993 Base-Backbone interact. energy: -0.118 local terms energy: -63.975343 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -1.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -102.378407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.378407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.378407 (E_RNA) where: Base-Base interactions energy: -39.169 where: short stacking energy: -32.375 Base-Backbone interact. energy: 0.570 local terms energy: -63.779616 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: 0.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -100.728965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.728965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.728965 (E_RNA) where: Base-Base interactions energy: -41.869 where: short stacking energy: -27.986 Base-Backbone interact. energy: -0.723 local terms energy: -58.136916 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -9.873 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: -2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -325.470703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.470703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.470703 (E_RNA) where: Base-Base interactions energy: -223.279 where: short stacking energy: -99.043 Base-Backbone interact. energy: -0.227 local terms energy: -101.965031 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -30.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -310.775464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.775464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.775464 (E_RNA) where: Base-Base interactions energy: -214.342 where: short stacking energy: -99.436 Base-Backbone interact. energy: -0.003 local terms energy: -96.430888 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -27.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -291.087590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.087590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.087590 (E_RNA) where: Base-Base interactions energy: -205.029 where: short stacking energy: -78.995 Base-Backbone interact. energy: -0.463 local terms energy: -85.594896 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -267.969677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.969677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.969677 (E_RNA) where: Base-Base interactions energy: -175.293 where: short stacking energy: -64.124 Base-Backbone interact. energy: -0.214 local terms energy: -92.461901 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -19.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -257.007935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.007935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.007935 (E_RNA) where: Base-Base interactions energy: -176.164 where: short stacking energy: -72.962 Base-Backbone interact. energy: -1.253 local terms energy: -79.591115 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -11.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -253.964788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.964788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.964788 (E_RNA) where: Base-Base interactions energy: -159.915 where: short stacking energy: -73.567 Base-Backbone interact. energy: -0.274 local terms energy: -93.776214 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -20.912 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: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -229.514716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.514716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.514716 (E_RNA) where: Base-Base interactions energy: -149.171 where: short stacking energy: -62.838 Base-Backbone interact. energy: -0.992 local terms energy: -79.351767 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -11.629 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -14.893 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: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -113.559336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.559336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.559336 (E_RNA) where: Base-Base interactions energy: -41.954 where: short stacking energy: -36.244 Base-Backbone interact. energy: -0.227 local terms energy: -71.378359 where: bonds (distance) C4'-P energy: -10.847 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -11.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -110.034560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.034560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.034560 (E_RNA) where: Base-Base interactions energy: -36.976 where: short stacking energy: -36.976 Base-Backbone interact. energy: 0.487 local terms energy: -73.545469 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -5.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -100.054540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.054540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.054540 (E_RNA) where: Base-Base interactions energy: -34.588 where: short stacking energy: -33.911 Base-Backbone interact. energy: -0.163 local terms energy: -65.304321 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -8.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -323.581146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.581146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.581146 (E_RNA) where: Base-Base interactions energy: -217.458 where: short stacking energy: -93.916 Base-Backbone interact. energy: -0.141 local terms energy: -105.981769 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -28.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -316.695596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.695596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.695596 (E_RNA) where: Base-Base interactions energy: -211.338 where: short stacking energy: -100.616 Base-Backbone interact. energy: 0.994 local terms energy: -106.351411 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -296.490374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.490374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.490374 (E_RNA) where: Base-Base interactions energy: -195.536 where: short stacking energy: -80.107 Base-Backbone interact. energy: -0.018 local terms energy: -100.936554 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -25.143 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: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -295.165039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.165039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.165039 (E_RNA) where: Base-Base interactions energy: -196.169 where: short stacking energy: -87.161 Base-Backbone interact. energy: 0.205 local terms energy: -99.201786 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -24.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -256.105371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.105371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.105371 (E_RNA) where: Base-Base interactions energy: -165.664 where: short stacking energy: -76.543 Base-Backbone interact. energy: -0.001 local terms energy: -90.440272 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -15.540 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: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -243.195238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.195238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.195238 (E_RNA) where: Base-Base interactions energy: -148.362 where: short stacking energy: -69.357 Base-Backbone interact. energy: -0.026 local terms energy: -94.808115 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -19.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -233.099842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.099842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.099842 (E_RNA) where: Base-Base interactions energy: -150.107 where: short stacking energy: -57.399 Base-Backbone interact. energy: -1.669 local terms energy: -81.323913 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -14.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -99.210896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.210896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.210896 (E_RNA) where: Base-Base interactions energy: -41.642 where: short stacking energy: -27.851 Base-Backbone interact. energy: -0.187 local terms energy: -57.381311 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: 0.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -93.712848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.712848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.712848 (E_RNA) where: Base-Base interactions energy: -29.096 where: short stacking energy: -29.096 Base-Backbone interact. energy: 1.718 local terms energy: -66.334845 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -15.186 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: 424 Temperature: 1.350000 Total energy: -102.135634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.135634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.135634 (E_RNA) where: Base-Base interactions energy: -45.428 where: short stacking energy: -34.462 Base-Backbone interact. energy: -0.271 local terms energy: -56.437333 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -7.157 flat angles P-C4'-P energy: -10.443 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: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -327.845664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.845664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.845664 (E_RNA) where: Base-Base interactions energy: -220.979 where: short stacking energy: -102.122 Base-Backbone interact. energy: -0.992 local terms energy: -105.874626 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -30.993 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: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -332.697458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.697458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.697458 (E_RNA) where: Base-Base interactions energy: -226.955 where: short stacking energy: -103.629 Base-Backbone interact. energy: -0.001 local terms energy: -105.741980 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -289.398537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.398537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.398537 (E_RNA) where: Base-Base interactions energy: -190.325 where: short stacking energy: -75.709 Base-Backbone interact. energy: -0.467 local terms energy: -98.606111 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -27.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -259.832608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.832608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.832608 (E_RNA) where: Base-Base interactions energy: -165.262 where: short stacking energy: -77.724 Base-Backbone interact. energy: -0.976 local terms energy: -93.594173 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -21.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -285.986681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.986681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.986681 (E_RNA) where: Base-Base interactions energy: -186.894 where: short stacking energy: -87.989 Base-Backbone interact. energy: -0.007 local terms energy: -99.084932 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -25.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -263.986754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.986754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.986754 (E_RNA) where: Base-Base interactions energy: -178.206 where: short stacking energy: -73.584 Base-Backbone interact. energy: -0.217 local terms energy: -85.563968 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -19.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -288.342309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.342309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.342309 (E_RNA) where: Base-Base interactions energy: -199.855 where: short stacking energy: -86.970 Base-Backbone interact. energy: -0.078 local terms energy: -88.408554 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -26.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -101.522499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.522499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.522499 (E_RNA) where: Base-Base interactions energy: -40.333 where: short stacking energy: -38.659 Base-Backbone interact. energy: -0.286 local terms energy: -60.903719 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -12.044 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -5.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -100.306957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.306957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.306957 (E_RNA) where: Base-Base interactions energy: -47.144 where: short stacking energy: -32.512 Base-Backbone interact. energy: 0.612 local terms energy: -53.775285 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: 2.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -97.881781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.881781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.881781 (E_RNA) where: Base-Base interactions energy: -34.494 where: short stacking energy: -31.847 Base-Backbone interact. energy: 3.151 local terms energy: -66.538637 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -2.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -324.484648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.484648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.484648 (E_RNA) where: Base-Base interactions energy: -221.447 where: short stacking energy: -95.653 Base-Backbone interact. energy: -0.002 local terms energy: -103.035512 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -30.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -319.392217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.392217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.392217 (E_RNA) where: Base-Base interactions energy: -211.900 where: short stacking energy: -93.528 Base-Backbone interact. energy: -0.111 local terms energy: -107.381910 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -31.192 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: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -279.956023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.956023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.956023 (E_RNA) where: Base-Base interactions energy: -183.337 where: short stacking energy: -92.651 Base-Backbone interact. energy: -0.033 local terms energy: -96.586007 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -276.477987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.477987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.477987 (E_RNA) where: Base-Base interactions energy: -175.875 where: short stacking energy: -69.830 Base-Backbone interact. energy: -0.785 local terms energy: -99.818454 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -21.163 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: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -283.886983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.886983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.886983 (E_RNA) where: Base-Base interactions energy: -188.425 where: short stacking energy: -82.452 Base-Backbone interact. energy: -0.102 local terms energy: -95.360684 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -23.976 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: 426 Temperature: 1.150000 Total energy: -256.549648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.549648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.549648 (E_RNA) where: Base-Base interactions energy: -165.744 where: short stacking energy: -82.050 Base-Backbone interact. energy: -0.349 local terms energy: -90.456197 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -19.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -280.615101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.615101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.615101 (E_RNA) where: Base-Base interactions energy: -189.513 where: short stacking energy: -80.375 Base-Backbone interact. energy: -0.048 local terms energy: -91.053455 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -21.819 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: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -111.481410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.481410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.481410 (E_RNA) where: Base-Base interactions energy: -45.720 where: short stacking energy: -45.720 Base-Backbone interact. energy: -0.286 local terms energy: -65.475230 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -12.405 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -2.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -110.288430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.288430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.288430 (E_RNA) where: Base-Base interactions energy: -35.465 where: short stacking energy: -35.465 Base-Backbone interact. energy: -0.115 local terms energy: -74.708445 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -9.384 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: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -104.415975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.415975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.415975 (E_RNA) where: Base-Base interactions energy: -46.384 where: short stacking energy: -47.784 Base-Backbone interact. energy: -0.197 local terms energy: -57.834864 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -11.058 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -4.519 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: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -329.263590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.263590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.263590 (E_RNA) where: Base-Base interactions energy: -215.138 where: short stacking energy: -95.130 Base-Backbone interact. energy: -1.666 local terms energy: -112.460384 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -321.766086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.766086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.766086 (E_RNA) where: Base-Base interactions energy: -217.330 where: short stacking energy: -98.923 Base-Backbone interact. energy: -0.125 local terms energy: -104.311134 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -13.850 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: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -305.716352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.716352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.716352 (E_RNA) where: Base-Base interactions energy: -211.134 where: short stacking energy: -93.390 Base-Backbone interact. energy: -0.160 local terms energy: -94.422142 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -30.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -295.179179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.179179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.179179 (E_RNA) where: Base-Base interactions energy: -196.611 where: short stacking energy: -79.793 Base-Backbone interact. energy: -0.167 local terms energy: -98.400738 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -25.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -261.677167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.677167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.677167 (E_RNA) where: Base-Base interactions energy: -189.688 where: short stacking energy: -72.927 Base-Backbone interact. energy: -0.022 local terms energy: -71.967354 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -15.435 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: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -270.095451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.095451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.095451 (E_RNA) where: Base-Base interactions energy: -182.555 where: short stacking energy: -91.702 Base-Backbone interact. energy: -0.006 local terms energy: -87.535345 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -247.358452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.358452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.358452 (E_RNA) where: Base-Base interactions energy: -166.630 where: short stacking energy: -77.813 Base-Backbone interact. energy: -0.046 local terms energy: -80.682511 where: bonds (distance) C4'-P energy: -11.723 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -21.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -111.623576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.623576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.623576 (E_RNA) where: Base-Base interactions energy: -42.159 where: short stacking energy: -37.500 Base-Backbone interact. energy: -0.322 local terms energy: -69.142890 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -9.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -99.705687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.705687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.705687 (E_RNA) where: Base-Base interactions energy: -29.645 where: short stacking energy: -29.645 Base-Backbone interact. energy: -0.274 local terms energy: -69.786262 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -93.631429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.631429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.631429 (E_RNA) where: Base-Base interactions energy: -32.284 where: short stacking energy: -32.284 Base-Backbone interact. energy: -0.087 local terms energy: -61.261022 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: 3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -332.394155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.394155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.394155 (E_RNA) where: Base-Base interactions energy: -222.330 where: short stacking energy: -99.782 Base-Backbone interact. energy: -0.004 local terms energy: -110.060595 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -30.889 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: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -317.359082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.359082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.359082 (E_RNA) where: Base-Base interactions energy: -216.316 where: short stacking energy: -87.596 Base-Backbone interact. energy: -0.342 local terms energy: -100.701421 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -14.470 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: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -291.310305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.310305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.310305 (E_RNA) where: Base-Base interactions energy: -193.062 where: short stacking energy: -81.864 Base-Backbone interact. energy: -0.786 local terms energy: -97.462289 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -26.321 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: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -315.404927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.404927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.404927 (E_RNA) where: Base-Base interactions energy: -216.635 where: short stacking energy: -93.909 Base-Backbone interact. energy: -1.412 local terms energy: -97.357395 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -294.684417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.684417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.684417 (E_RNA) where: Base-Base interactions energy: -195.020 where: short stacking energy: -85.829 Base-Backbone interact. energy: -0.046 local terms energy: -99.618493 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -12.983 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: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -256.412848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.412848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.412848 (E_RNA) where: Base-Base interactions energy: -181.099 where: short stacking energy: -84.356 Base-Backbone interact. energy: -0.118 local terms energy: -75.196435 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -6.119 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -19.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -217.879045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.879045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.879045 (E_RNA) where: Base-Base interactions energy: -150.003 where: short stacking energy: -61.362 Base-Backbone interact. energy: -0.678 local terms energy: -67.197949 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -9.309 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -9.901 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: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -105.760970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.760970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.760970 (E_RNA) where: Base-Base interactions energy: -35.401 where: short stacking energy: -30.963 Base-Backbone interact. energy: -0.203 local terms energy: -70.157496 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -1.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -116.332597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.332597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.332597 (E_RNA) where: Base-Base interactions energy: -52.319 where: short stacking energy: -26.688 Base-Backbone interact. energy: -0.287 local terms energy: -63.726491 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -11.081 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: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -102.631830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.631830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.631830 (E_RNA) where: Base-Base interactions energy: -42.867 where: short stacking energy: -36.148 Base-Backbone interact. energy: -0.174 local terms energy: -59.591695 where: bonds (distance) C4'-P energy: -8.343 bonds (distance) P-C4' energy: -13.442 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -6.330 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: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -328.960090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.960090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.960090 (E_RNA) where: Base-Base interactions energy: -226.112 where: short stacking energy: -103.403 Base-Backbone interact. energy: 0.550 local terms energy: -103.397363 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -27.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -297.544590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.544590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.544590 (E_RNA) where: Base-Base interactions energy: -200.340 where: short stacking energy: -78.088 Base-Backbone interact. energy: -0.026 local terms energy: -97.178217 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -13.140 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: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -310.011742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.011742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.011742 (E_RNA) where: Base-Base interactions energy: -216.745 where: short stacking energy: -89.303 Base-Backbone interact. energy: -0.636 local terms energy: -92.630337 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -29.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -293.225316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.225316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.225316 (E_RNA) where: Base-Base interactions energy: -193.182 where: short stacking energy: -78.889 Base-Backbone interact. energy: -0.869 local terms energy: -99.174151 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -23.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -299.750697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.750697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.750697 (E_RNA) where: Base-Base interactions energy: -205.606 where: short stacking energy: -91.599 Base-Backbone interact. energy: 0.600 local terms energy: -94.745116 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -30.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -201.964818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.964818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.964818 (E_RNA) where: Base-Base interactions energy: -131.928 where: short stacking energy: -54.308 Base-Backbone interact. energy: -0.112 local terms energy: -69.925324 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -7.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -214.075908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.075908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.075908 (E_RNA) where: Base-Base interactions energy: -142.518 where: short stacking energy: -66.158 Base-Backbone interact. energy: -0.108 local terms energy: -71.449844 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -11.865 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -12.036 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: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -119.554435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.554435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.554435 (E_RNA) where: Base-Base interactions energy: -58.908 where: short stacking energy: -29.424 Base-Backbone interact. energy: -0.067 local terms energy: -60.579686 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: 0.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -102.280493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.280493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.280493 (E_RNA) where: Base-Base interactions energy: -37.649 where: short stacking energy: -37.002 Base-Backbone interact. energy: 0.092 local terms energy: -64.723521 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -10.854 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -4.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -98.980151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.980151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.980151 (E_RNA) where: Base-Base interactions energy: -27.419 where: short stacking energy: -26.414 Base-Backbone interact. energy: 0.244 local terms energy: -71.805533 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -8.124 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: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -308.141827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.141827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.141827 (E_RNA) where: Base-Base interactions energy: -214.428 where: short stacking energy: -89.551 Base-Backbone interact. energy: -0.139 local terms energy: -93.574385 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -26.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -324.723489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.723489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.723489 (E_RNA) where: Base-Base interactions energy: -213.028 where: short stacking energy: -96.917 Base-Backbone interact. energy: -0.812 local terms energy: -110.883097 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -30.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -314.174008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.174008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.174008 (E_RNA) where: Base-Base interactions energy: -220.806 where: short stacking energy: -89.745 Base-Backbone interact. energy: -0.227 local terms energy: -93.140861 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -26.997 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: 430 Temperature: 1.050000 Total energy: -312.881369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.881369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.881369 (E_RNA) where: Base-Base interactions energy: -207.784 where: short stacking energy: -92.663 Base-Backbone interact. energy: -0.429 local terms energy: -104.668648 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -29.917 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: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -305.744312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.744312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.744312 (E_RNA) where: Base-Base interactions energy: -198.946 where: short stacking energy: -93.456 Base-Backbone interact. energy: -0.790 local terms energy: -106.008464 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -29.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -225.786297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.786297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.786297 (E_RNA) where: Base-Base interactions energy: -140.620 where: short stacking energy: -68.002 Base-Backbone interact. energy: -0.465 local terms energy: -84.701124 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -19.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -210.439611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.439611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.439611 (E_RNA) where: Base-Base interactions energy: -135.814 where: short stacking energy: -60.673 Base-Backbone interact. energy: -0.184 local terms energy: -74.441214 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -14.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -105.832896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.832896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.832896 (E_RNA) where: Base-Base interactions energy: -43.002 where: short stacking energy: -38.414 Base-Backbone interact. energy: -1.252 local terms energy: -61.578908 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: 0.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -113.829221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.829221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.829221 (E_RNA) where: Base-Base interactions energy: -44.974 where: short stacking energy: -29.663 Base-Backbone interact. energy: -0.286 local terms energy: -68.569877 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -2.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -105.084687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.084687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.084687 (E_RNA) where: Base-Base interactions energy: -39.513 where: short stacking energy: -38.928 Base-Backbone interact. energy: -0.004 local terms energy: -65.567400 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -6.651 tors. eta vs tors. theta energy: -8.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -322.656496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.656496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.656496 (E_RNA) where: Base-Base interactions energy: -215.010 where: short stacking energy: -86.260 Base-Backbone interact. energy: -0.394 local terms energy: -107.252490 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -28.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -321.573706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.573706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.573706 (E_RNA) where: Base-Base interactions energy: -220.041 where: short stacking energy: -102.367 Base-Backbone interact. energy: -0.008 local terms energy: -101.524977 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -29.988 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: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -316.259818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.259818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.259818 (E_RNA) where: Base-Base interactions energy: -216.046 where: short stacking energy: -85.262 Base-Backbone interact. energy: -0.103 local terms energy: -100.110722 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -28.857 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: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -302.698858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.698858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.698858 (E_RNA) where: Base-Base interactions energy: -208.921 where: short stacking energy: -85.205 Base-Backbone interact. energy: -0.099 local terms energy: -93.679218 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -28.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -299.730571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.730571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.730571 (E_RNA) where: Base-Base interactions energy: -201.119 where: short stacking energy: -92.368 Base-Backbone interact. energy: -0.245 local terms energy: -98.366565 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -25.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -257.709471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.709471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.709471 (E_RNA) where: Base-Base interactions energy: -178.236 where: short stacking energy: -64.800 Base-Backbone interact. energy: -0.356 local terms energy: -79.117672 where: bonds (distance) C4'-P energy: -11.679 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -20.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -250.142949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.142949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.142949 (E_RNA) where: Base-Base interactions energy: -171.083 where: short stacking energy: -76.147 Base-Backbone interact. energy: -0.298 local terms energy: -78.762439 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -12.677 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -17.512 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: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -120.046550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.046550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.046550 (E_RNA) where: Base-Base interactions energy: -54.689 where: short stacking energy: -37.150 Base-Backbone interact. energy: -0.058 local terms energy: -65.300375 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -4.113 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: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -101.658482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.658482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.658482 (E_RNA) where: Base-Base interactions energy: -37.027 where: short stacking energy: -31.828 Base-Backbone interact. energy: -2.743 local terms energy: -61.888030 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -1.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -113.309661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.309661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.309661 (E_RNA) where: Base-Base interactions energy: -51.117 where: short stacking energy: -48.351 Base-Backbone interact. energy: -0.208 local terms energy: -61.984467 where: bonds (distance) C4'-P energy: -10.203 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -1.090 tors. eta vs tors. theta energy: -11.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -315.548362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.548362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.548362 (E_RNA) where: Base-Base interactions energy: -205.384 where: short stacking energy: -94.846 Base-Backbone interact. energy: -0.043 local terms energy: -110.120780 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -31.714 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: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -314.532765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.532765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.532765 (E_RNA) where: Base-Base interactions energy: -213.272 where: short stacking energy: -78.786 Base-Backbone interact. energy: -0.311 local terms energy: -100.949736 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -26.638 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: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -313.340835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.340835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.340835 (E_RNA) where: Base-Base interactions energy: -209.799 where: short stacking energy: -96.954 Base-Backbone interact. energy: -0.419 local terms energy: -103.122213 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -27.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -307.380206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.380206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.380206 (E_RNA) where: Base-Base interactions energy: -211.166 where: short stacking energy: -85.590 Base-Backbone interact. energy: -0.452 local terms energy: -95.762251 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -30.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -258.662730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.662730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.662730 (E_RNA) where: Base-Base interactions energy: -162.399 where: short stacking energy: -75.276 Base-Backbone interact. energy: -0.369 local terms energy: -95.894233 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -20.404 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: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -256.743433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.743433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.743433 (E_RNA) where: Base-Base interactions energy: -169.522 where: short stacking energy: -75.566 Base-Backbone interact. energy: -0.123 local terms energy: -87.098537 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -11.525 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: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -255.888859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.888859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.888859 (E_RNA) where: Base-Base interactions energy: -172.952 where: short stacking energy: -81.477 Base-Backbone interact. energy: 0.018 local terms energy: -82.954642 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -24.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -102.683250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.683250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.683250 (E_RNA) where: Base-Base interactions energy: -38.027 where: short stacking energy: -28.503 Base-Backbone interact. energy: -1.188 local terms energy: -63.467521 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -2.701 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: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -107.374642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.374642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.374642 (E_RNA) where: Base-Base interactions energy: -46.146 where: short stacking energy: -42.777 Base-Backbone interact. energy: 0.427 local terms energy: -61.655725 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -12.798 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -4.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -91.048583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.048583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.048583 (E_RNA) where: Base-Base interactions energy: -28.226 where: short stacking energy: -28.226 Base-Backbone interact. energy: -0.186 local terms energy: -62.636967 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -5.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -325.326286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.326286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.326286 (E_RNA) where: Base-Base interactions energy: -216.808 where: short stacking energy: -100.403 Base-Backbone interact. energy: -0.513 local terms energy: -108.005283 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -17.345 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: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -315.102876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.102876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.102876 (E_RNA) where: Base-Base interactions energy: -213.173 where: short stacking energy: -99.261 Base-Backbone interact. energy: -0.388 local terms energy: -101.542412 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -15.103 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: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -302.604743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.604743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.604743 (E_RNA) where: Base-Base interactions energy: -208.690 where: short stacking energy: -82.246 Base-Backbone interact. energy: -0.651 local terms energy: -93.263758 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -26.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -286.559753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.559753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.559753 (E_RNA) where: Base-Base interactions energy: -197.494 where: short stacking energy: -82.941 Base-Backbone interact. energy: -0.033 local terms energy: -89.032858 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -22.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -298.491704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.491704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.491704 (E_RNA) where: Base-Base interactions energy: -194.863 where: short stacking energy: -87.875 Base-Backbone interact. energy: -0.380 local terms energy: -103.248687 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -19.975 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: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -256.405993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.405993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.405993 (E_RNA) where: Base-Base interactions energy: -159.890 where: short stacking energy: -84.324 Base-Backbone interact. energy: -0.005 local terms energy: -96.511677 where: bonds (distance) C4'-P energy: -11.837 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -24.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -264.278034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.278034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.278034 (E_RNA) where: Base-Base interactions energy: -173.076 where: short stacking energy: -81.109 Base-Backbone interact. energy: -0.010 local terms energy: -91.192269 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -28.657 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: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -112.858477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.858477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.858477 (E_RNA) where: Base-Base interactions energy: -42.599 where: short stacking energy: -31.047 Base-Backbone interact. energy: -0.228 local terms energy: -70.030748 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -8.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -100.412911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.412911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.412911 (E_RNA) where: Base-Base interactions energy: -34.229 where: short stacking energy: -22.435 Base-Backbone interact. energy: -0.081 local terms energy: -66.103769 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -4.407 tors. eta vs tors. theta energy: -1.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -101.632268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.632268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.632268 (E_RNA) where: Base-Base interactions energy: -42.095 where: short stacking energy: -43.195 Base-Backbone interact. energy: -0.495 local terms energy: -59.042785 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -12.560 flat angles C4'-P-C4' energy: -13.052 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -6.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -326.039788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.039788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.039788 (E_RNA) where: Base-Base interactions energy: -219.589 where: short stacking energy: -98.968 Base-Backbone interact. energy: -0.128 local terms energy: -106.322471 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -29.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -317.047442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.047442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.047442 (E_RNA) where: Base-Base interactions energy: -218.487 where: short stacking energy: -101.799 Base-Backbone interact. energy: -0.007 local terms energy: -98.553546 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -29.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -290.792697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.792697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.792697 (E_RNA) where: Base-Base interactions energy: -193.274 where: short stacking energy: -79.771 Base-Backbone interact. energy: -0.009 local terms energy: -97.509396 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -27.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -298.357339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.357339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.357339 (E_RNA) where: Base-Base interactions energy: -203.050 where: short stacking energy: -89.902 Base-Backbone interact. energy: -0.513 local terms energy: -94.794412 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -23.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -296.649819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.649819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.649819 (E_RNA) where: Base-Base interactions energy: -194.866 where: short stacking energy: -88.411 Base-Backbone interact. energy: -0.082 local terms energy: -101.701791 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -253.663948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.663948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.663948 (E_RNA) where: Base-Base interactions energy: -174.010 where: short stacking energy: -65.470 Base-Backbone interact. energy: -0.550 local terms energy: -79.103955 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -18.499 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: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -245.729138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.729138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.729138 (E_RNA) where: Base-Base interactions energy: -159.660 where: short stacking energy: -64.907 Base-Backbone interact. energy: -0.461 local terms energy: -85.607393 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -15.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -102.252464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.252464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.252464 (E_RNA) where: Base-Base interactions energy: -36.514 where: short stacking energy: -29.840 Base-Backbone interact. energy: -0.008 local terms energy: -65.730047 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -2.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -104.315380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.315380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.315380 (E_RNA) where: Base-Base interactions energy: -40.914 where: short stacking energy: -22.079 Base-Backbone interact. energy: -0.437 local terms energy: -62.964253 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: 4.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -93.176764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.176764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.176764 (E_RNA) where: Base-Base interactions energy: -32.792 where: short stacking energy: -32.792 Base-Backbone interact. energy: -0.334 local terms energy: -60.050615 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: 2.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -328.868777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.868777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.868777 (E_RNA) where: Base-Base interactions energy: -225.215 where: short stacking energy: -108.493 Base-Backbone interact. energy: -0.000 local terms energy: -103.654032 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -29.672 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: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -318.373273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.373273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.373273 (E_RNA) where: Base-Base interactions energy: -212.395 where: short stacking energy: -93.940 Base-Backbone interact. energy: -0.098 local terms energy: -105.880588 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -27.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -276.771859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.771859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.771859 (E_RNA) where: Base-Base interactions energy: -182.973 where: short stacking energy: -80.398 Base-Backbone interact. energy: -0.445 local terms energy: -93.354318 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -24.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -290.749500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.749500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.749500 (E_RNA) where: Base-Base interactions energy: -200.472 where: short stacking energy: -80.428 Base-Backbone interact. energy: -0.116 local terms energy: -90.161593 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -22.361 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: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -293.948417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.948417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.948417 (E_RNA) where: Base-Base interactions energy: -197.233 where: short stacking energy: -82.072 Base-Backbone interact. energy: -0.620 local terms energy: -96.095256 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -267.258725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.258725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.258725 (E_RNA) where: Base-Base interactions energy: -183.103 where: short stacking energy: -80.359 Base-Backbone interact. energy: -0.010 local terms energy: -84.145031 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -20.365 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: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -238.150613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.150613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.150613 (E_RNA) where: Base-Base interactions energy: -145.274 where: short stacking energy: -69.497 Base-Backbone interact. energy: -0.172 local terms energy: -92.704578 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -19.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -122.578388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.578388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.578388 (E_RNA) where: Base-Base interactions energy: -49.502 where: short stacking energy: -25.706 Base-Backbone interact. energy: 0.190 local terms energy: -73.265575 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -99.958749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.958749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.958749 (E_RNA) where: Base-Base interactions energy: -34.992 where: short stacking energy: -31.119 Base-Backbone interact. energy: 2.159 local terms energy: -67.125425 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -1.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -94.284510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.284510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.284510 (E_RNA) where: Base-Base interactions energy: -39.407 where: short stacking energy: -37.580 Base-Backbone interact. energy: 0.085 local terms energy: -54.962970 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -12.498 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -0.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -332.574560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.574560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.574560 (E_RNA) where: Base-Base interactions energy: -229.924 where: short stacking energy: -102.653 Base-Backbone interact. energy: -0.549 local terms energy: -102.101712 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -30.797 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: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -337.097587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.097587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.097587 (E_RNA) where: Base-Base interactions energy: -225.734 where: short stacking energy: -103.212 Base-Backbone interact. energy: 0.338 local terms energy: -111.701610 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -31.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -291.319377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.319377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.319377 (E_RNA) where: Base-Base interactions energy: -204.444 where: short stacking energy: -68.595 Base-Backbone interact. energy: -0.079 local terms energy: -86.795674 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -22.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -280.367650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.367650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.367650 (E_RNA) where: Base-Base interactions energy: -183.512 where: short stacking energy: -76.425 Base-Backbone interact. energy: -0.952 local terms energy: -95.903689 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -22.285 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: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -305.502323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.502323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.502323 (E_RNA) where: Base-Base interactions energy: -211.364 where: short stacking energy: -93.357 Base-Backbone interact. energy: -0.381 local terms energy: -93.757578 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -26.595 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: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -288.978667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.978667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.978667 (E_RNA) where: Base-Base interactions energy: -195.447 where: short stacking energy: -85.290 Base-Backbone interact. energy: 0.164 local terms energy: -93.695276 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -25.524 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: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -236.984740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.984740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.984740 (E_RNA) where: Base-Base interactions energy: -145.277 where: short stacking energy: -72.274 Base-Backbone interact. energy: -0.180 local terms energy: -91.527678 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -20.842 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: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -101.322613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.322613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.322613 (E_RNA) where: Base-Base interactions energy: -40.132 where: short stacking energy: -35.314 Base-Backbone interact. energy: -0.423 local terms energy: -60.767826 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -3.082 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: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -98.403002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.403002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.403002 (E_RNA) where: Base-Base interactions energy: -42.828 where: short stacking energy: -34.227 Base-Backbone interact. energy: -0.015 local terms energy: -55.559840 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -12.732 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: 0.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -94.901413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.901413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.901413 (E_RNA) where: Base-Base interactions energy: -41.952 where: short stacking energy: -38.689 Base-Backbone interact. energy: -0.214 local terms energy: -52.735653 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -3.996 tors. eta vs tors. theta energy: 2.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -321.829089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.829089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.829089 (E_RNA) where: Base-Base interactions energy: -217.452 where: short stacking energy: -95.449 Base-Backbone interact. energy: -0.080 local terms energy: -104.297178 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -12.047 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: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -301.267604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.267604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.267604 (E_RNA) where: Base-Base interactions energy: -198.119 where: short stacking energy: -88.967 Base-Backbone interact. energy: -0.738 local terms energy: -102.410840 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -30.711 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: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -308.173063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.173063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.173063 (E_RNA) where: Base-Base interactions energy: -206.681 where: short stacking energy: -92.877 Base-Backbone interact. energy: -0.002 local terms energy: -101.490461 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -29.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -313.020140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.020140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.020140 (E_RNA) where: Base-Base interactions energy: -206.188 where: short stacking energy: -89.073 Base-Backbone interact. energy: -0.232 local terms energy: -106.600119 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -27.354 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: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -280.747094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.747094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.747094 (E_RNA) where: Base-Base interactions energy: -191.639 where: short stacking energy: -84.430 Base-Backbone interact. energy: -0.026 local terms energy: -89.082068 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -20.257 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: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -243.536978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.536978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.536978 (E_RNA) where: Base-Base interactions energy: -164.756 where: short stacking energy: -73.863 Base-Backbone interact. energy: -0.062 local terms energy: -78.719355 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -17.265 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: 437 Temperature: 1.200000 Total energy: -287.208314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.208314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.208314 (E_RNA) where: Base-Base interactions energy: -198.449 where: short stacking energy: -87.812 Base-Backbone interact. energy: -0.093 local terms energy: -88.666097 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -26.725 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: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -106.676365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.676365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.676365 (E_RNA) where: Base-Base interactions energy: -32.604 where: short stacking energy: -32.604 Base-Backbone interact. energy: -0.067 local terms energy: -74.005512 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -6.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -106.090536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.090536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.090536 (E_RNA) where: Base-Base interactions energy: -45.926 where: short stacking energy: -25.381 Base-Backbone interact. energy: -0.573 local terms energy: -59.591655 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: 4.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -94.749004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.749004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.749004 (E_RNA) where: Base-Base interactions energy: -34.946 where: short stacking energy: -23.300 Base-Backbone interact. energy: 0.548 local terms energy: -60.351590 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -0.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -304.483688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.483688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.483688 (E_RNA) where: Base-Base interactions energy: -199.518 where: short stacking energy: -87.255 Base-Backbone interact. energy: -1.329 local terms energy: -103.636618 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -27.680 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: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -324.116058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.116058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.116058 (E_RNA) where: Base-Base interactions energy: -214.848 where: short stacking energy: -99.989 Base-Backbone interact. energy: -1.453 local terms energy: -107.814936 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -30.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -312.684613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.684613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.684613 (E_RNA) where: Base-Base interactions energy: -210.405 where: short stacking energy: -95.667 Base-Backbone interact. energy: -0.009 local terms energy: -102.271078 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -15.805 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: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -308.890079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.890079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.890079 (E_RNA) where: Base-Base interactions energy: -211.316 where: short stacking energy: -95.800 Base-Backbone interact. energy: -0.002 local terms energy: -97.572431 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -28.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -246.428877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.428877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.428877 (E_RNA) where: Base-Base interactions energy: -157.539 where: short stacking energy: -73.803 Base-Backbone interact. energy: -0.670 local terms energy: -88.219767 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -19.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -273.909593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.909593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.909593 (E_RNA) where: Base-Base interactions energy: -187.364 where: short stacking energy: -74.395 Base-Backbone interact. energy: -0.002 local terms energy: -86.544137 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -25.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -288.200714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.200714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.200714 (E_RNA) where: Base-Base interactions energy: -197.667 where: short stacking energy: -89.516 Base-Backbone interact. energy: -0.445 local terms energy: -90.087921 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -30.822 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: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -104.992846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.992846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.992846 (E_RNA) where: Base-Base interactions energy: -40.389 where: short stacking energy: -40.389 Base-Backbone interact. energy: -0.138 local terms energy: -64.465499 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -8.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -92.890059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.890059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.890059 (E_RNA) where: Base-Base interactions energy: -38.066 where: short stacking energy: -35.163 Base-Backbone interact. energy: 0.148 local terms energy: -54.971583 where: bonds (distance) C4'-P energy: -13.136 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -5.953 tors. eta vs tors. theta energy: 2.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -90.502260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.502260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.502260 (E_RNA) where: Base-Base interactions energy: -30.371 where: short stacking energy: -28.654 Base-Backbone interact. energy: -0.159 local terms energy: -59.972714 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -6.050 tors. eta vs tors. theta energy: 0.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -306.968544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.968544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.968544 (E_RNA) where: Base-Base interactions energy: -201.322 where: short stacking energy: -87.553 Base-Backbone interact. energy: -0.498 local terms energy: -105.148266 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -31.161 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: 439 Temperature: 0.950000 Total energy: -315.441731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.441731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.441731 (E_RNA) where: Base-Base interactions energy: -213.603 where: short stacking energy: -99.790 Base-Backbone interact. energy: 0.105 local terms energy: -101.944001 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -28.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -309.389525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.389525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.389525 (E_RNA) where: Base-Base interactions energy: -210.736 where: short stacking energy: -104.181 Base-Backbone interact. energy: -0.334 local terms energy: -98.319120 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -29.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -314.861712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.861712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.861712 (E_RNA) where: Base-Base interactions energy: -222.260 where: short stacking energy: -93.922 Base-Backbone interact. energy: -0.079 local terms energy: -92.522412 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -254.362405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.362405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.362405 (E_RNA) where: Base-Base interactions energy: -165.731 where: short stacking energy: -78.377 Base-Backbone interact. energy: -0.281 local terms energy: -88.350192 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -24.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -262.815982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.815982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.815982 (E_RNA) where: Base-Base interactions energy: -181.957 where: short stacking energy: -67.478 Base-Backbone interact. energy: 0.127 local terms energy: -80.985773 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -20.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -233.709323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.709323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.709323 (E_RNA) where: Base-Base interactions energy: -164.088 where: short stacking energy: -67.527 Base-Backbone interact. energy: -0.226 local terms energy: -69.395071 where: bonds (distance) C4'-P energy: -5.367 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -17.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -103.975761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.975761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.975761 (E_RNA) where: Base-Base interactions energy: -39.348 where: short stacking energy: -35.637 Base-Backbone interact. energy: -0.090 local terms energy: -64.537979 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -97.706820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.706820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.706820 (E_RNA) where: Base-Base interactions energy: -37.958 where: short stacking energy: -33.443 Base-Backbone interact. energy: -0.751 local terms energy: -58.997871 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: 0.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -112.083976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.083976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.083976 (E_RNA) where: Base-Base interactions energy: -47.313 where: short stacking energy: -36.689 Base-Backbone interact. energy: 2.127 local terms energy: -66.897989 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -10.856 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -5.712 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: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -313.334930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.334930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.334930 (E_RNA) where: Base-Base interactions energy: -210.814 where: short stacking energy: -98.094 Base-Backbone interact. energy: -0.592 local terms energy: -101.929016 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -11.485 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: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -320.364004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.364004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.364004 (E_RNA) where: Base-Base interactions energy: -221.405 where: short stacking energy: -105.509 Base-Backbone interact. energy: -0.328 local terms energy: -98.630745 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -30.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -314.007331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.007331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.007331 (E_RNA) where: Base-Base interactions energy: -208.699 where: short stacking energy: -96.099 Base-Backbone interact. energy: -0.987 local terms energy: -104.321103 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -26.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -314.044713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.044713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.044713 (E_RNA) where: Base-Base interactions energy: -213.981 where: short stacking energy: -91.477 Base-Backbone interact. energy: -1.241 local terms energy: -98.822299 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -26.170 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: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -274.006279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.006279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.006279 (E_RNA) where: Base-Base interactions energy: -183.186 where: short stacking energy: -82.464 Base-Backbone interact. energy: -0.609 local terms energy: -90.210827 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -14.051 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: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -261.473655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.473655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.473655 (E_RNA) where: Base-Base interactions energy: -176.466 where: short stacking energy: -82.757 Base-Backbone interact. energy: -0.638 local terms energy: -84.370157 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -22.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -240.212978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.212978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.212978 (E_RNA) where: Base-Base interactions energy: -149.396 where: short stacking energy: -72.274 Base-Backbone interact. energy: -0.228 local terms energy: -90.589622 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -24.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -107.709602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.709602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.709602 (E_RNA) where: Base-Base interactions energy: -48.311 where: short stacking energy: -38.397 Base-Backbone interact. energy: -0.084 local terms energy: -59.314041 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -3.404 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: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -94.065518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.065518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.065518 (E_RNA) where: Base-Base interactions energy: -32.709 where: short stacking energy: -23.206 Base-Backbone interact. energy: -0.459 local terms energy: -60.897703 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -3.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -89.549913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.549913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.549913 (E_RNA) where: Base-Base interactions energy: -24.845 where: short stacking energy: -21.268 Base-Backbone interact. energy: -0.424 local terms energy: -64.281148 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: 3.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -305.854176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.854176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.854176 (E_RNA) where: Base-Base interactions energy: -205.674 where: short stacking energy: -86.471 Base-Backbone interact. energy: 1.220 local terms energy: -101.400165 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -28.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -322.916028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.916028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.916028 (E_RNA) where: Base-Base interactions energy: -220.102 where: short stacking energy: -94.879 Base-Backbone interact. energy: -0.726 local terms energy: -102.087640 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -310.296307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.296307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.296307 (E_RNA) where: Base-Base interactions energy: -208.363 where: short stacking energy: -95.163 Base-Backbone interact. energy: -1.064 local terms energy: -100.869468 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -25.685 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: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -280.083785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.083785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.083785 (E_RNA) where: Base-Base interactions energy: -185.400 where: short stacking energy: -75.024 Base-Backbone interact. energy: -0.528 local terms energy: -94.156032 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -294.299256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.299256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.299256 (E_RNA) where: Base-Base interactions energy: -197.435 where: short stacking energy: -89.129 Base-Backbone interact. energy: -0.318 local terms energy: -96.546443 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -253.708599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.708599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.708599 (E_RNA) where: Base-Base interactions energy: -168.673 where: short stacking energy: -71.736 Base-Backbone interact. energy: -0.203 local terms energy: -84.832442 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -11.789 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -23.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -238.542182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.542182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.542182 (E_RNA) where: Base-Base interactions energy: -152.401 where: short stacking energy: -71.786 Base-Backbone interact. energy: -0.904 local terms energy: -85.237300 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -19.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -113.476904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.476904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.476904 (E_RNA) where: Base-Base interactions energy: -42.676 where: short stacking energy: -41.677 Base-Backbone interact. energy: -0.271 local terms energy: -70.529083 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -8.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -102.941729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.941729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.941729 (E_RNA) where: Base-Base interactions energy: -49.717 where: short stacking energy: -38.152 Base-Backbone interact. energy: -0.289 local terms energy: -52.935591 where: bonds (distance) C4'-P energy: -10.465 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -6.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -88.612766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.612766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.612766 (E_RNA) where: Base-Base interactions energy: -34.568 where: short stacking energy: -25.994 Base-Backbone interact. energy: -0.319 local terms energy: -53.726388 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: 3.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -322.148046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.148046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.148046 (E_RNA) where: Base-Base interactions energy: -221.398 where: short stacking energy: -105.485 Base-Backbone interact. energy: -0.019 local terms energy: -100.730954 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -29.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -299.397290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.397290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.397290 (E_RNA) where: Base-Base interactions energy: -208.000 where: short stacking energy: -83.360 Base-Backbone interact. energy: -0.138 local terms energy: -91.259594 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -21.533 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: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -287.758894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.758894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.758894 (E_RNA) where: Base-Base interactions energy: -191.703 where: short stacking energy: -90.410 Base-Backbone interact. energy: -0.678 local terms energy: -95.378269 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -293.496692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.496692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.496692 (E_RNA) where: Base-Base interactions energy: -203.618 where: short stacking energy: -80.106 Base-Backbone interact. energy: -0.028 local terms energy: -89.850890 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -25.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -270.454158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.454158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.454158 (E_RNA) where: Base-Base interactions energy: -179.456 where: short stacking energy: -74.514 Base-Backbone interact. energy: -0.650 local terms energy: -90.347864 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -27.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -233.521437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.521437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.521437 (E_RNA) where: Base-Base interactions energy: -147.304 where: short stacking energy: -65.122 Base-Backbone interact. energy: -0.235 local terms energy: -85.981910 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -14.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -240.036385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.036385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.036385 (E_RNA) where: Base-Base interactions energy: -161.292 where: short stacking energy: -74.480 Base-Backbone interact. energy: -0.799 local terms energy: -77.945760 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -20.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -116.017301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.017301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.017301 (E_RNA) where: Base-Base interactions energy: -45.625 where: short stacking energy: -42.730 Base-Backbone interact. energy: -0.101 local terms energy: -70.292013 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -9.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -117.435494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.435494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.435494 (E_RNA) where: Base-Base interactions energy: -40.936 where: short stacking energy: -37.917 Base-Backbone interact. energy: 1.721 local terms energy: -78.221227 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -3.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -96.378359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.378359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.378359 (E_RNA) where: Base-Base interactions energy: -38.217 where: short stacking energy: -38.217 Base-Backbone interact. energy: -0.953 local terms energy: -57.208432 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -5.229 tors. eta vs tors. theta energy: -3.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -320.879226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.879226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.879226 (E_RNA) where: Base-Base interactions energy: -212.367 where: short stacking energy: -98.178 Base-Backbone interact. energy: -0.335 local terms energy: -108.176435 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -28.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -301.696685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.696685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.696685 (E_RNA) where: Base-Base interactions energy: -205.739 where: short stacking energy: -80.688 Base-Backbone interact. energy: -0.129 local terms energy: -95.828929 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -21.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -289.788790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.788790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.788790 (E_RNA) where: Base-Base interactions energy: -188.139 where: short stacking energy: -88.734 Base-Backbone interact. energy: -0.046 local terms energy: -101.603272 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -24.809 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: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -278.287214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.287214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.287214 (E_RNA) where: Base-Base interactions energy: -189.521 where: short stacking energy: -72.007 Base-Backbone interact. energy: -0.587 local terms energy: -88.178979 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -277.688897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.688897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.688897 (E_RNA) where: Base-Base interactions energy: -182.232 where: short stacking energy: -70.253 Base-Backbone interact. energy: -0.684 local terms energy: -94.772636 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -21.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -255.283439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.283439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.283439 (E_RNA) where: Base-Base interactions energy: -170.593 where: short stacking energy: -73.366 Base-Backbone interact. energy: -0.036 local terms energy: -84.654375 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -12.809 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -18.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -207.394942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.394942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.394942 (E_RNA) where: Base-Base interactions energy: -131.166 where: short stacking energy: -61.948 Base-Backbone interact. energy: 0.369 local terms energy: -76.597961 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -16.809 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: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -100.721997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.721997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.721997 (E_RNA) where: Base-Base interactions energy: -38.766 where: short stacking energy: -33.868 Base-Backbone interact. energy: -0.153 local terms energy: -61.803532 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -6.020 tors. eta vs tors. theta energy: -7.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -93.534655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.534655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.534655 (E_RNA) where: Base-Base interactions energy: -30.778 where: short stacking energy: -30.472 Base-Backbone interact. energy: 0.060 local terms energy: -62.816291 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -11.826 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -0.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -95.028710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.028710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.028710 (E_RNA) where: Base-Base interactions energy: -31.114 where: short stacking energy: -24.986 Base-Backbone interact. energy: -0.264 local terms energy: -63.650119 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -2.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -327.571842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.571842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.571842 (E_RNA) where: Base-Base interactions energy: -221.558 where: short stacking energy: -100.145 Base-Backbone interact. energy: -0.033 local terms energy: -105.981178 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -31.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -302.357665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.357665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.357665 (E_RNA) where: Base-Base interactions energy: -208.115 where: short stacking energy: -86.707 Base-Backbone interact. energy: -0.209 local terms energy: -94.033859 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -22.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -312.487574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.487574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.487574 (E_RNA) where: Base-Base interactions energy: -210.498 where: short stacking energy: -92.898 Base-Backbone interact. energy: -0.005 local terms energy: -101.983851 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -29.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -267.956337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.956337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.956337 (E_RNA) where: Base-Base interactions energy: -179.236 where: short stacking energy: -76.144 Base-Backbone interact. energy: -0.048 local terms energy: -88.672158 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -25.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -248.668448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.668448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.668448 (E_RNA) where: Base-Base interactions energy: -169.569 where: short stacking energy: -66.723 Base-Backbone interact. energy: -0.734 local terms energy: -78.365302 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -18.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -268.422427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.422427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.422427 (E_RNA) where: Base-Base interactions energy: -184.795 where: short stacking energy: -82.932 Base-Backbone interact. energy: 0.935 local terms energy: -84.562553 where: bonds (distance) C4'-P energy: -10.547 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -25.685 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: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -219.580585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.580585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.580585 (E_RNA) where: Base-Base interactions energy: -134.467 where: short stacking energy: -52.139 Base-Backbone interact. energy: -0.456 local terms energy: -84.657564 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -12.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -107.293852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.293852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.293852 (E_RNA) where: Base-Base interactions energy: -44.007 where: short stacking energy: -44.007 Base-Backbone interact. energy: 0.181 local terms energy: -63.467709 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -9.873 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: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -116.065702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.065702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.065702 (E_RNA) where: Base-Base interactions energy: -51.755 where: short stacking energy: -32.987 Base-Backbone interact. energy: -1.498 local terms energy: -62.812717 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -10.678 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -4.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -107.906973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.906973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.906973 (E_RNA) where: Base-Base interactions energy: -48.153 where: short stacking energy: -19.414 Base-Backbone interact. energy: -0.748 local terms energy: -59.005041 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: 3.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -324.163526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.163526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.163526 (E_RNA) where: Base-Base interactions energy: -212.926 where: short stacking energy: -94.086 Base-Backbone interact. energy: -0.135 local terms energy: -111.102654 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -31.774 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: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -303.092752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.092752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.092752 (E_RNA) where: Base-Base interactions energy: -202.573 where: short stacking energy: -82.369 Base-Backbone interact. energy: 1.431 local terms energy: -101.951494 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -24.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -318.796134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.796134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.796134 (E_RNA) where: Base-Base interactions energy: -219.026 where: short stacking energy: -102.212 Base-Backbone interact. energy: -1.398 local terms energy: -98.371385 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -29.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -265.536173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.536173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.536173 (E_RNA) where: Base-Base interactions energy: -169.879 where: short stacking energy: -77.169 Base-Backbone interact. energy: -0.552 local terms energy: -95.105308 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -19.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -281.683986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.683986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.683986 (E_RNA) where: Base-Base interactions energy: -188.223 where: short stacking energy: -80.571 Base-Backbone interact. energy: -2.688 local terms energy: -90.773194 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -13.186 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -13.704 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: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -268.668759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.668759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.668759 (E_RNA) where: Base-Base interactions energy: -177.298 where: short stacking energy: -72.581 Base-Backbone interact. energy: -0.368 local terms energy: -91.003009 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -16.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -217.804262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.804262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.804262 (E_RNA) where: Base-Base interactions energy: -135.823 where: short stacking energy: -63.101 Base-Backbone interact. energy: 1.161 local terms energy: -83.141831 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -16.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -110.659407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.659407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.659407 (E_RNA) where: Base-Base interactions energy: -37.907 where: short stacking energy: -29.114 Base-Backbone interact. energy: -0.294 local terms energy: -72.458052 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -0.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -104.766560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.766560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.766560 (E_RNA) where: Base-Base interactions energy: -46.421 where: short stacking energy: -30.878 Base-Backbone interact. energy: 0.221 local terms energy: -58.566720 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -14.217 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: 3.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -96.729707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.729707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.729707 (E_RNA) where: Base-Base interactions energy: -32.975 where: short stacking energy: -29.526 Base-Backbone interact. energy: -0.091 local terms energy: -63.663763 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -2.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -328.162876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.162876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.162876 (E_RNA) where: Base-Base interactions energy: -224.557 where: short stacking energy: -103.326 Base-Backbone interact. energy: -0.001 local terms energy: -103.604993 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -27.718 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: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -301.078147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.078147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.078147 (E_RNA) where: Base-Base interactions energy: -202.049 where: short stacking energy: -97.327 Base-Backbone interact. energy: -0.365 local terms energy: -98.664408 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -27.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -310.502082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.502082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.502082 (E_RNA) where: Base-Base interactions energy: -204.682 where: short stacking energy: -89.118 Base-Backbone interact. energy: -0.088 local terms energy: -105.732550 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -256.266357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.266357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.266357 (E_RNA) where: Base-Base interactions energy: -163.892 where: short stacking energy: -81.168 Base-Backbone interact. energy: -0.814 local terms energy: -91.560387 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -23.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -287.941483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.941483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.941483 (E_RNA) where: Base-Base interactions energy: -201.025 where: short stacking energy: -82.847 Base-Backbone interact. energy: -0.162 local terms energy: -86.754081 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -218.288855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.288855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.288855 (E_RNA) where: Base-Base interactions energy: -141.831 where: short stacking energy: -68.785 Base-Backbone interact. energy: -0.494 local terms energy: -75.963797 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -8.653 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: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -223.759356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.759356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.759356 (E_RNA) where: Base-Base interactions energy: -148.909 where: short stacking energy: -59.850 Base-Backbone interact. energy: -0.268 local terms energy: -74.582704 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -12.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -118.576477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.576477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.576477 (E_RNA) where: Base-Base interactions energy: -55.979 where: short stacking energy: -55.434 Base-Backbone interact. energy: -0.821 local terms energy: -61.776693 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -12.051 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -5.233 tors. eta vs tors. theta energy: -11.499 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: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -125.661436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.661436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.661436 (E_RNA) where: Base-Base interactions energy: -46.286 where: short stacking energy: -46.286 Base-Backbone interact. energy: -0.126 local terms energy: -79.249391 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -13.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -101.448642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.448642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.448642 (E_RNA) where: Base-Base interactions energy: -38.038 where: short stacking energy: -35.638 Base-Backbone interact. energy: -0.709 local terms energy: -62.701218 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -4.028 tors. eta vs tors. theta energy: -5.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -326.010424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.010424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.010424 (E_RNA) where: Base-Base interactions energy: -221.234 where: short stacking energy: -98.535 Base-Backbone interact. energy: -1.288 local terms energy: -103.489044 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -28.915 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: 447 Temperature: 0.950000 Total energy: -304.846465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.846465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.846465 (E_RNA) where: Base-Base interactions energy: -201.821 where: short stacking energy: -86.922 Base-Backbone interact. energy: -0.130 local terms energy: -102.894997 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -28.290 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: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -317.331471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.331471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.331471 (E_RNA) where: Base-Base interactions energy: -216.098 where: short stacking energy: -93.920 Base-Backbone interact. energy: -0.111 local terms energy: -101.122934 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -29.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -273.515926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.515926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.515926 (E_RNA) where: Base-Base interactions energy: -181.523 where: short stacking energy: -87.828 Base-Backbone interact. energy: -0.317 local terms energy: -91.676055 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -288.243625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.243625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.243625 (E_RNA) where: Base-Base interactions energy: -207.393 where: short stacking energy: -85.485 Base-Backbone interact. energy: -1.593 local terms energy: -79.257603 where: bonds (distance) C4'-P energy: -8.867 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -23.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -271.428311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.428311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.428311 (E_RNA) where: Base-Base interactions energy: -186.885 where: short stacking energy: -84.785 Base-Backbone interact. energy: -0.009 local terms energy: -84.534633 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -20.964 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: 447 Temperature: 1.200000 Total energy: -260.059892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.059892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.059892 (E_RNA) where: Base-Base interactions energy: -176.953 where: short stacking energy: -79.888 Base-Backbone interact. energy: -0.037 local terms energy: -83.070424 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -13.867 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: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -107.864941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.864941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.864941 (E_RNA) where: Base-Base interactions energy: -35.961 where: short stacking energy: -34.343 Base-Backbone interact. energy: -1.387 local terms energy: -70.516315 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -5.161 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: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -124.997223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.997223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.997223 (E_RNA) where: Base-Base interactions energy: -56.042 where: short stacking energy: -43.861 Base-Backbone interact. energy: -0.241 local terms energy: -68.714163 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -6.132 tors. eta vs tors. theta energy: -6.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -100.124610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.124610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.124610 (E_RNA) where: Base-Base interactions energy: -41.864 where: short stacking energy: -33.978 Base-Backbone interact. energy: 0.131 local terms energy: -58.391435 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -11.793 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -7.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -308.098085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.098085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.098085 (E_RNA) where: Base-Base interactions energy: -199.203 where: short stacking energy: -80.837 Base-Backbone interact. energy: -0.491 local terms energy: -108.403646 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -319.181492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.181492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.181492 (E_RNA) where: Base-Base interactions energy: -211.576 where: short stacking energy: -101.313 Base-Backbone interact. energy: -1.221 local terms energy: -106.384195 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -315.826018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.826018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.826018 (E_RNA) where: Base-Base interactions energy: -214.027 where: short stacking energy: -91.329 Base-Backbone interact. energy: -0.661 local terms energy: -101.137501 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -27.549 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: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -262.499166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.499166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.499166 (E_RNA) where: Base-Base interactions energy: -165.861 where: short stacking energy: -78.569 Base-Backbone interact. energy: -0.105 local terms energy: -96.533439 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -20.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -286.803080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.803080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.803080 (E_RNA) where: Base-Base interactions energy: -200.060 where: short stacking energy: -78.894 Base-Backbone interact. energy: -0.791 local terms energy: -85.951859 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -20.517 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: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -274.129417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.129417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.129417 (E_RNA) where: Base-Base interactions energy: -187.850 where: short stacking energy: -78.046 Base-Backbone interact. energy: -0.100 local terms energy: -86.179656 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -21.559 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: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -236.476805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.476805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.476805 (E_RNA) where: Base-Base interactions energy: -163.820 where: short stacking energy: -77.153 Base-Backbone interact. energy: -0.084 local terms energy: -72.572591 where: bonds (distance) C4'-P energy: -11.617 bonds (distance) P-C4' energy: -13.223 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -108.177409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.177409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.177409 (E_RNA) where: Base-Base interactions energy: -42.302 where: short stacking energy: -36.389 Base-Backbone interact. energy: -0.095 local terms energy: -65.781183 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -11.356 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -7.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -109.287796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.287796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.287796 (E_RNA) where: Base-Base interactions energy: -42.675 where: short stacking energy: -38.600 Base-Backbone interact. energy: 0.080 local terms energy: -66.692824 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -12.274 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -3.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -99.183009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.183009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.183009 (E_RNA) where: Base-Base interactions energy: -29.081 where: short stacking energy: -28.096 Base-Backbone interact. energy: -0.893 local terms energy: -69.208868 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -6.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -311.492510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.492510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.492510 (E_RNA) where: Base-Base interactions energy: -207.837 where: short stacking energy: -85.113 Base-Backbone interact. energy: -1.692 local terms energy: -101.963779 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -28.194 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: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -320.104010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.104010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.104010 (E_RNA) where: Base-Base interactions energy: -212.421 where: short stacking energy: -99.865 Base-Backbone interact. energy: -0.966 local terms energy: -106.716940 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -16.815 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: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -320.439960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.439960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.439960 (E_RNA) where: Base-Base interactions energy: -213.936 where: short stacking energy: -99.767 Base-Backbone interact. energy: -0.168 local terms energy: -106.336305 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -28.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -291.481850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.481850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.481850 (E_RNA) where: Base-Base interactions energy: -198.965 where: short stacking energy: -94.443 Base-Backbone interact. energy: -0.179 local terms energy: -92.337428 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -24.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -285.489688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.489688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.489688 (E_RNA) where: Base-Base interactions energy: -195.139 where: short stacking energy: -93.992 Base-Backbone interact. energy: -0.155 local terms energy: -90.195630 where: bonds (distance) C4'-P energy: -11.319 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -25.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -279.450843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.450843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.450843 (E_RNA) where: Base-Base interactions energy: -180.017 where: short stacking energy: -73.939 Base-Backbone interact. energy: -0.061 local terms energy: -99.372540 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -25.441 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: 449 Temperature: 1.200000 Total energy: -244.855588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.855588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.855588 (E_RNA) where: Base-Base interactions energy: -160.578 where: short stacking energy: -72.618 Base-Backbone interact. energy: -2.504 local terms energy: -81.773316 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -16.668 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: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -101.018165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.018165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.018165 (E_RNA) where: Base-Base interactions energy: -32.648 where: short stacking energy: -26.002 Base-Backbone interact. energy: -0.218 local terms energy: -68.152539 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -1.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -102.304034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.304034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.304034 (E_RNA) where: Base-Base interactions energy: -41.089 where: short stacking energy: -40.030 Base-Backbone interact. energy: -0.235 local terms energy: -60.979756 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -5.818 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: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -94.446042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.446042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.446042 (E_RNA) where: Base-Base interactions energy: -26.339 where: short stacking energy: -17.237 Base-Backbone interact. energy: -1.233 local terms energy: -66.873959 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -1.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -326.651208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.651208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.651208 (E_RNA) where: Base-Base interactions energy: -223.249 where: short stacking energy: -94.482 Base-Backbone interact. energy: -0.163 local terms energy: -103.239533 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -29.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -301.199359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.199359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.199359 (E_RNA) where: Base-Base interactions energy: -201.180 where: short stacking energy: -87.670 Base-Backbone interact. energy: -1.473 local terms energy: -98.547273 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -312.106568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.106568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.106568 (E_RNA) where: Base-Base interactions energy: -216.780 where: short stacking energy: -94.569 Base-Backbone interact. energy: -0.002 local terms energy: -95.323694 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -25.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -313.342283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.342283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.342283 (E_RNA) where: Base-Base interactions energy: -215.316 where: short stacking energy: -101.290 Base-Backbone interact. energy: -0.001 local terms energy: -98.025163 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -32.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -277.385977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.385977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.385977 (E_RNA) where: Base-Base interactions energy: -180.149 where: short stacking energy: -76.656 Base-Backbone interact. energy: -0.671 local terms energy: -96.566347 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -25.353 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: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -266.391051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.391051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.391051 (E_RNA) where: Base-Base interactions energy: -181.562 where: short stacking energy: -88.864 Base-Backbone interact. energy: -0.006 local terms energy: -84.822746 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -13.039 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -23.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -245.676583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.676583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.676583 (E_RNA) where: Base-Base interactions energy: -163.333 where: short stacking energy: -77.488 Base-Backbone interact. energy: -0.017 local terms energy: -82.327303 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -19.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -121.280322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.280322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.280322 (E_RNA) where: Base-Base interactions energy: -48.433 where: short stacking energy: -47.749 Base-Backbone interact. energy: -0.075 local terms energy: -72.772441 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -8.265 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: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -103.333873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.333873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.333873 (E_RNA) where: Base-Base interactions energy: -39.264 where: short stacking energy: -33.401 Base-Backbone interact. energy: -0.364 local terms energy: -63.706744 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: 2.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -94.663301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.663301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.663301 (E_RNA) where: Base-Base interactions energy: -36.740 where: short stacking energy: -35.019 Base-Backbone interact. energy: -0.250 local terms energy: -57.673966 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -11.703 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -5.431 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: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -326.780132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.780132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.780132 (E_RNA) where: Base-Base interactions energy: -218.238 where: short stacking energy: -102.676 Base-Backbone interact. energy: -0.044 local terms energy: -108.498383 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -309.846919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.846919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.846919 (E_RNA) where: Base-Base interactions energy: -213.038 where: short stacking energy: -93.460 Base-Backbone interact. energy: -0.095 local terms energy: -96.713781 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -26.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -293.809092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.809092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.809092 (E_RNA) where: Base-Base interactions energy: -199.544 where: short stacking energy: -76.264 Base-Backbone interact. energy: 0.319 local terms energy: -94.584452 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -24.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -281.794356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.794356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.794356 (E_RNA) where: Base-Base interactions energy: -185.963 where: short stacking energy: -81.958 Base-Backbone interact. energy: -0.323 local terms energy: -95.508281 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -23.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -301.858563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.858563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.858563 (E_RNA) where: Base-Base interactions energy: -202.466 where: short stacking energy: -95.264 Base-Backbone interact. energy: -0.414 local terms energy: -98.978665 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -27.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -265.244318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.244318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.244318 (E_RNA) where: Base-Base interactions energy: -177.827 where: short stacking energy: -66.225 Base-Backbone interact. energy: -0.081 local terms energy: -87.336535 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -23.556 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: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -240.718842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.718842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.718842 (E_RNA) where: Base-Base interactions energy: -158.170 where: short stacking energy: -76.445 Base-Backbone interact. energy: -0.277 local terms energy: -82.271812 where: bonds (distance) C4'-P energy: -9.554 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -23.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -116.502168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.502168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.502168 (E_RNA) where: Base-Base interactions energy: -43.926 where: short stacking energy: -38.800 Base-Backbone interact. energy: -0.334 local terms energy: -72.242354 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -9.558 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: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -101.103141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.103141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.103141 (E_RNA) where: Base-Base interactions energy: -40.449 where: short stacking energy: -29.573 Base-Backbone interact. energy: -0.812 local terms energy: -59.842359 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: 3.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -102.467614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.467614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.467614 (E_RNA) where: Base-Base interactions energy: -38.636 where: short stacking energy: -35.857 Base-Backbone interact. energy: -0.767 local terms energy: -63.064477 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -13.225 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -3.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -323.919536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.919536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.919536 (E_RNA) where: Base-Base interactions energy: -217.214 where: short stacking energy: -98.734 Base-Backbone interact. energy: -0.065 local terms energy: -106.640985 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -14.140 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: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -309.141958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.141958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.141958 (E_RNA) where: Base-Base interactions energy: -204.350 where: short stacking energy: -89.055 Base-Backbone interact. energy: -0.140 local terms energy: -104.651976 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -12.934 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: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -288.798316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.798316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.798316 (E_RNA) where: Base-Base interactions energy: -188.839 where: short stacking energy: -82.006 Base-Backbone interact. energy: -0.213 local terms energy: -99.746208 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -27.651 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: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -284.175419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.175419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.175419 (E_RNA) where: Base-Base interactions energy: -193.152 where: short stacking energy: -83.012 Base-Backbone interact. energy: -0.239 local terms energy: -90.783699 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -295.230168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.230168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.230168 (E_RNA) where: Base-Base interactions energy: -195.503 where: short stacking energy: -84.555 Base-Backbone interact. energy: -0.001 local terms energy: -99.726103 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -27.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -292.494971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.494971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.494971 (E_RNA) where: Base-Base interactions energy: -199.380 where: short stacking energy: -87.436 Base-Backbone interact. energy: -0.699 local terms energy: -92.415945 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -24.473 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: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -214.082139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.082139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.082139 (E_RNA) where: Base-Base interactions energy: -137.786 where: short stacking energy: -57.662 Base-Backbone interact. energy: 1.609 local terms energy: -77.905033 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -13.315 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: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -126.617480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.617480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.617480 (E_RNA) where: Base-Base interactions energy: -46.333 where: short stacking energy: -38.829 Base-Backbone interact. energy: -0.101 local terms energy: -80.182650 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -15.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -103.484363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.484363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.484363 (E_RNA) where: Base-Base interactions energy: -49.525 where: short stacking energy: -32.063 Base-Backbone interact. energy: 0.297 local terms energy: -54.256383 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -13.248 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -6.647 tors. eta vs tors. theta energy: -3.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -93.119193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.119193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.119193 (E_RNA) where: Base-Base interactions energy: -50.068 where: short stacking energy: -27.481 Base-Backbone interact. energy: 1.170 local terms energy: -44.221645 where: bonds (distance) C4'-P energy: -7.849 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -11.705 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: 3.755 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: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -312.805097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.805097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.805097 (E_RNA) where: Base-Base interactions energy: -208.879 where: short stacking energy: -94.574 Base-Backbone interact. energy: -0.175 local terms energy: -103.750737 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -27.863 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: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -302.963037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.963037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.963037 (E_RNA) where: Base-Base interactions energy: -203.336 where: short stacking energy: -83.513 Base-Backbone interact. energy: -0.230 local terms energy: -99.397450 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -25.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -291.758721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.758721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.758721 (E_RNA) where: Base-Base interactions energy: -208.133 where: short stacking energy: -81.192 Base-Backbone interact. energy: -0.717 local terms energy: -82.908117 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -5.018 tors. eta vs tors. theta energy: -27.362 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: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -305.063734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.063734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.063734 (E_RNA) where: Base-Base interactions energy: -208.819 where: short stacking energy: -94.495 Base-Backbone interact. energy: 0.625 local terms energy: -96.870173 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -28.170 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: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -273.110714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.110714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.110714 (E_RNA) where: Base-Base interactions energy: -188.447 where: short stacking energy: -81.045 Base-Backbone interact. energy: -0.070 local terms energy: -84.593215 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -22.509 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: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -296.636424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.636424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.636424 (E_RNA) where: Base-Base interactions energy: -201.262 where: short stacking energy: -94.397 Base-Backbone interact. energy: -0.016 local terms energy: -95.357825 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -27.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -199.057967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.057967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.057967 (E_RNA) where: Base-Base interactions energy: -127.607 where: short stacking energy: -61.667 Base-Backbone interact. energy: 0.249 local terms energy: -71.699631 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -10.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -115.855151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.855151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.855151 (E_RNA) where: Base-Base interactions energy: -60.501 where: short stacking energy: -38.762 Base-Backbone interact. energy: -0.313 local terms energy: -55.040983 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -10.676 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -3.746 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: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -100.246483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.246483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.246483 (E_RNA) where: Base-Base interactions energy: -50.766 where: short stacking energy: -23.128 Base-Backbone interact. energy: -0.541 local terms energy: -48.938877 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -4.066 tors. eta vs tors. theta energy: 5.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -89.553476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.553476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.553476 (E_RNA) where: Base-Base interactions energy: -40.766 where: short stacking energy: -34.711 Base-Backbone interact. energy: -0.146 local terms energy: -48.640789 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -10.072 flat angles C4'-P-C4' energy: -12.112 flat angles P-C4'-P energy: -7.648 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: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -311.103296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.103296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.103296 (E_RNA) where: Base-Base interactions energy: -206.025 where: short stacking energy: -92.185 Base-Backbone interact. energy: -0.684 local terms energy: -104.394006 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -27.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -322.916434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.916434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.916434 (E_RNA) where: Base-Base interactions energy: -219.397 where: short stacking energy: -97.028 Base-Backbone interact. energy: -0.176 local terms energy: -103.343507 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -29.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -317.894651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.894651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.894651 (E_RNA) where: Base-Base interactions energy: -216.643 where: short stacking energy: -92.670 Base-Backbone interact. energy: -0.195 local terms energy: -101.056449 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -14.568 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: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -274.952286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.952286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.952286 (E_RNA) where: Base-Base interactions energy: -178.613 where: short stacking energy: -78.294 Base-Backbone interact. energy: -0.007 local terms energy: -96.332223 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -26.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -300.594288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.594288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.594288 (E_RNA) where: Base-Base interactions energy: -198.736 where: short stacking energy: -88.020 Base-Backbone interact. energy: -0.111 local terms energy: -101.747111 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -28.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -254.479083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.479083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.479083 (E_RNA) where: Base-Base interactions energy: -165.260 where: short stacking energy: -81.553 Base-Backbone interact. energy: -0.788 local terms energy: -88.431747 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -18.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -229.616010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.616010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.616010 (E_RNA) where: Base-Base interactions energy: -150.608 where: short stacking energy: -62.902 Base-Backbone interact. energy: -0.039 local terms energy: -78.969049 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -15.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -106.877896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.877896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.877896 (E_RNA) where: Base-Base interactions energy: -37.166 where: short stacking energy: -26.858 Base-Backbone interact. energy: -0.359 local terms energy: -69.352506 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -0.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -101.675079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.675079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.675079 (E_RNA) where: Base-Base interactions energy: -38.054 where: short stacking energy: -36.635 Base-Backbone interact. energy: -1.149 local terms energy: -62.472782 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -5.147 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: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -97.790532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.790532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.790532 (E_RNA) where: Base-Base interactions energy: -42.903 where: short stacking energy: -39.117 Base-Backbone interact. energy: -0.156 local terms energy: -54.731857 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -4.431 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: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -299.174720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.174720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.174720 (E_RNA) where: Base-Base interactions energy: -207.124 where: short stacking energy: -80.558 Base-Backbone interact. energy: -0.232 local terms energy: -91.818571 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -11.038 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: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -319.449574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.449574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.449574 (E_RNA) where: Base-Base interactions energy: -220.860 where: short stacking energy: -97.073 Base-Backbone interact. energy: -0.044 local terms energy: -98.545207 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -11.226 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: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -304.306818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.306818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.306818 (E_RNA) where: Base-Base interactions energy: -202.870 where: short stacking energy: -91.781 Base-Backbone interact. energy: -0.150 local terms energy: -101.286467 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -29.544 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: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -304.269817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.269817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.269817 (E_RNA) where: Base-Base interactions energy: -202.184 where: short stacking energy: -91.046 Base-Backbone interact. energy: -0.017 local terms energy: -102.068878 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -255.123944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.123944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.123944 (E_RNA) where: Base-Base interactions energy: -163.833 where: short stacking energy: -72.651 Base-Backbone interact. energy: -0.542 local terms energy: -90.749545 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -22.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -268.627634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.627634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.627634 (E_RNA) where: Base-Base interactions energy: -180.170 where: short stacking energy: -81.048 Base-Backbone interact. energy: -0.013 local terms energy: -88.445331 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -24.362 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: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -210.459921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.459921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.459921 (E_RNA) where: Base-Base interactions energy: -126.656 where: short stacking energy: -56.544 Base-Backbone interact. energy: 0.035 local terms energy: -83.839296 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -13.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -105.771434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.771434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.771434 (E_RNA) where: Base-Base interactions energy: -52.368 where: short stacking energy: -39.080 Base-Backbone interact. energy: -0.578 local terms energy: -52.825733 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -12.500 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -5.325 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: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -107.618494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.618494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.618494 (E_RNA) where: Base-Base interactions energy: -36.795 where: short stacking energy: -37.063 Base-Backbone interact. energy: -0.124 local terms energy: -70.699884 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -2.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -92.180043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.180043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.180043 (E_RNA) where: Base-Base interactions energy: -36.408 where: short stacking energy: -33.989 Base-Backbone interact. energy: 0.934 local terms energy: -56.705543 where: bonds (distance) C4'-P energy: -11.733 bonds (distance) P-C4' energy: -13.848 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -2.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -325.453878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.453878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.453878 (E_RNA) where: Base-Base interactions energy: -216.960 where: short stacking energy: -101.688 Base-Backbone interact. energy: -0.100 local terms energy: -108.393334 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -26.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -302.125300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.125300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.125300 (E_RNA) where: Base-Base interactions energy: -212.482 where: short stacking energy: -88.794 Base-Backbone interact. energy: 0.272 local terms energy: -89.915671 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -25.717 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: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -306.584979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.584979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.584979 (E_RNA) where: Base-Base interactions energy: -205.464 where: short stacking energy: -94.589 Base-Backbone interact. energy: 0.144 local terms energy: -101.265171 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -14.121 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: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -308.427501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.427501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.427501 (E_RNA) where: Base-Base interactions energy: -205.929 where: short stacking energy: -86.075 Base-Backbone interact. energy: -0.001 local terms energy: -102.498081 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -28.690 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: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -271.003523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.003523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.003523 (E_RNA) where: Base-Base interactions energy: -180.471 where: short stacking energy: -72.515 Base-Backbone interact. energy: -0.666 local terms energy: -89.866055 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -19.930 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: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -228.627716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.627716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.627716 (E_RNA) where: Base-Base interactions energy: -148.174 where: short stacking energy: -66.968 Base-Backbone interact. energy: -0.589 local terms energy: -79.864483 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -14.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -241.379463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.379463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.379463 (E_RNA) where: Base-Base interactions energy: -163.805 where: short stacking energy: -77.812 Base-Backbone interact. energy: -0.119 local terms energy: -77.455687 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -4.681 tors. eta vs tors. theta energy: -22.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -103.284376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.284376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.284376 (E_RNA) where: Base-Base interactions energy: -45.471 where: short stacking energy: -40.907 Base-Backbone interact. energy: -0.102 local terms energy: -57.711204 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -6.158 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -7.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -101.614493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.614493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.614493 (E_RNA) where: Base-Base interactions energy: -43.685 where: short stacking energy: -42.074 Base-Backbone interact. energy: -0.198 local terms energy: -57.731535 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -3.808 tors. eta vs tors. theta energy: -5.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -107.531712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.531712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.531712 (E_RNA) where: Base-Base interactions energy: -42.247 where: short stacking energy: -33.618 Base-Backbone interact. energy: -0.141 local terms energy: -65.144096 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -9.040 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -1.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -318.472628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.472628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.472628 (E_RNA) where: Base-Base interactions energy: -216.465 where: short stacking energy: -102.784 Base-Backbone interact. energy: -0.891 local terms energy: -101.117062 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -13.753 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: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -319.820302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.820302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.820302 (E_RNA) where: Base-Base interactions energy: -212.182 where: short stacking energy: -93.174 Base-Backbone interact. energy: -0.521 local terms energy: -107.117264 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -290.214833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.214833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.214833 (E_RNA) where: Base-Base interactions energy: -188.320 where: short stacking energy: -81.240 Base-Backbone interact. energy: -0.227 local terms energy: -101.667550 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -24.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -271.238140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.238140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.238140 (E_RNA) where: Base-Base interactions energy: -195.412 where: short stacking energy: -72.328 Base-Backbone interact. energy: -0.286 local terms energy: -75.540011 where: bonds (distance) C4'-P energy: -11.171 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -19.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -295.812356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.812356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.812356 (E_RNA) where: Base-Base interactions energy: -194.514 where: short stacking energy: -91.824 Base-Backbone interact. energy: -0.557 local terms energy: -100.741755 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -27.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -261.894019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.894019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.894019 (E_RNA) where: Base-Base interactions energy: -180.475 where: short stacking energy: -77.189 Base-Backbone interact. energy: -0.181 local terms energy: -81.238560 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -8.941 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -23.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -209.104284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.104284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.104284 (E_RNA) where: Base-Base interactions energy: -128.345 where: short stacking energy: -61.217 Base-Backbone interact. energy: -0.680 local terms energy: -80.079042 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -20.511 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: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -116.401024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.401024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.401024 (E_RNA) where: Base-Base interactions energy: -45.373 where: short stacking energy: -33.585 Base-Backbone interact. energy: -0.065 local terms energy: -70.962194 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -8.653 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: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -139.707028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.707028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.707028 (E_RNA) where: Base-Base interactions energy: -76.679 where: short stacking energy: -39.872 Base-Backbone interact. energy: -1.239 local terms energy: -61.789054 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -0.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -100.084847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.084847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.084847 (E_RNA) where: Base-Base interactions energy: -30.874 where: short stacking energy: -27.417 Base-Backbone interact. energy: -2.300 local terms energy: -66.910941 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -3.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -329.470704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.470704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.470704 (E_RNA) where: Base-Base interactions energy: -225.759 where: short stacking energy: -105.172 Base-Backbone interact. energy: -1.208 local terms energy: -102.503287 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -29.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -317.826837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.826837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.826837 (E_RNA) where: Base-Base interactions energy: -214.136 where: short stacking energy: -95.051 Base-Backbone interact. energy: -0.098 local terms energy: -103.593273 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -12.155 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: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -279.192009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.192009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.192009 (E_RNA) where: Base-Base interactions energy: -184.094 where: short stacking energy: -77.969 Base-Backbone interact. energy: -0.035 local terms energy: -95.062938 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -24.544 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: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -279.391842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.391842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.391842 (E_RNA) where: Base-Base interactions energy: -182.452 where: short stacking energy: -79.319 Base-Backbone interact. energy: -0.046 local terms energy: -96.894002 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -27.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -303.575169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.575169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.575169 (E_RNA) where: Base-Base interactions energy: -204.053 where: short stacking energy: -95.780 Base-Backbone interact. energy: -0.042 local terms energy: -99.479372 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -26.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -278.000025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.000025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.000025 (E_RNA) where: Base-Base interactions energy: -183.434 where: short stacking energy: -78.656 Base-Backbone interact. energy: -0.110 local terms energy: -94.455819 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -23.975 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: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -201.779211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.779211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.779211 (E_RNA) where: Base-Base interactions energy: -117.790 where: short stacking energy: -53.986 Base-Backbone interact. energy: -1.849 local terms energy: -82.140407 where: bonds (distance) C4'-P energy: -11.688 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -18.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -103.536096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.536096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.536096 (E_RNA) where: Base-Base interactions energy: -36.519 where: short stacking energy: -33.733 Base-Backbone interact. energy: -0.487 local terms energy: -66.530784 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -2.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -94.283795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.283795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.283795 (E_RNA) where: Base-Base interactions energy: -36.084 where: short stacking energy: -36.084 Base-Backbone interact. energy: -0.140 local terms energy: -58.059971 where: bonds (distance) C4'-P energy: -12.147 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: 1.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -150.376287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.376287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.376287 (E_RNA) where: Base-Base interactions energy: -85.590 where: short stacking energy: -47.136 Base-Backbone interact. energy: -0.307 local terms energy: -64.478864 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -11.044 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -10.318 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: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -327.297126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.297126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.297126 (E_RNA) where: Base-Base interactions energy: -224.203 where: short stacking energy: -100.693 Base-Backbone interact. energy: -0.001 local terms energy: -103.093373 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -31.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -308.967453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.967453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.967453 (E_RNA) where: Base-Base interactions energy: -212.791 where: short stacking energy: -93.933 Base-Backbone interact. energy: -0.401 local terms energy: -95.775867 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -27.232 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: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -297.897575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.897575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.897575 (E_RNA) where: Base-Base interactions energy: -200.535 where: short stacking energy: -82.330 Base-Backbone interact. energy: -0.192 local terms energy: -97.170713 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -27.599 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: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -301.000398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.000398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.000398 (E_RNA) where: Base-Base interactions energy: -201.662 where: short stacking energy: -94.374 Base-Backbone interact. energy: -0.090 local terms energy: -99.248049 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -30.418 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: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -283.281181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.281181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.281181 (E_RNA) where: Base-Base interactions energy: -198.688 where: short stacking energy: -88.789 Base-Backbone interact. energy: -0.009 local terms energy: -84.583542 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -22.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -277.351385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.351385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.351385 (E_RNA) where: Base-Base interactions energy: -183.102 where: short stacking energy: -90.691 Base-Backbone interact. energy: -0.123 local terms energy: -94.127086 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -12.925 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -25.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -220.500836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.500836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.500836 (E_RNA) where: Base-Base interactions energy: -141.180 where: short stacking energy: -65.490 Base-Backbone interact. energy: -1.376 local terms energy: -77.944633 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: -19.204 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: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -105.486000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.486000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.486000 (E_RNA) where: Base-Base interactions energy: -39.107 where: short stacking energy: -36.465 Base-Backbone interact. energy: -0.220 local terms energy: -66.158893 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -4.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -99.640196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.640196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.640196 (E_RNA) where: Base-Base interactions energy: -51.889 where: short stacking energy: -24.214 Base-Backbone interact. energy: 0.128 local terms energy: -47.879727 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -1.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -92.014742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.014742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.014742 (E_RNA) where: Base-Base interactions energy: -34.350 where: short stacking energy: -31.007 Base-Backbone interact. energy: -0.081 local terms energy: -57.583790 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -11.794 flat angles P-C4'-P energy: -6.993 tors. eta vs tors. theta energy: -3.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -329.795648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.795648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.795648 (E_RNA) where: Base-Base interactions energy: -220.609 where: short stacking energy: -103.068 Base-Backbone interact. energy: -0.631 local terms energy: -108.555725 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -29.879 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: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -319.729289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.729289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.729289 (E_RNA) where: Base-Base interactions energy: -210.767 where: short stacking energy: -98.602 Base-Backbone interact. energy: -0.003 local terms energy: -108.959095 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -30.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -308.593142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.593142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.593142 (E_RNA) where: Base-Base interactions energy: -206.049 where: short stacking energy: -82.905 Base-Backbone interact. energy: -1.781 local terms energy: -100.762272 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -25.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -302.770651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.770651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.770651 (E_RNA) where: Base-Base interactions energy: -202.745 where: short stacking energy: -94.102 Base-Backbone interact. energy: -0.077 local terms energy: -99.948738 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -27.157 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: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -293.790288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.790288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.790288 (E_RNA) where: Base-Base interactions energy: -198.250 where: short stacking energy: -95.393 Base-Backbone interact. energy: 0.044 local terms energy: -95.583670 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -27.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -242.675346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.675346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.675346 (E_RNA) where: Base-Base interactions energy: -163.614 where: short stacking energy: -66.034 Base-Backbone interact. energy: -0.803 local terms energy: -78.258935 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -17.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -239.013500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.013500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.013500 (E_RNA) where: Base-Base interactions energy: -159.695 where: short stacking energy: -64.856 Base-Backbone interact. energy: -0.230 local terms energy: -79.088746 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -16.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -106.388871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.388871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.388871 (E_RNA) where: Base-Base interactions energy: -42.488 where: short stacking energy: -31.677 Base-Backbone interact. energy: -0.276 local terms energy: -63.624849 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: -8.049 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: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -121.497876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.497876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.497876 (E_RNA) where: Base-Base interactions energy: -49.370 where: short stacking energy: -33.822 Base-Backbone interact. energy: -0.349 local terms energy: -71.778837 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -3.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -98.547189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.547189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.547189 (E_RNA) where: Base-Base interactions energy: -35.492 where: short stacking energy: -33.899 Base-Backbone interact. energy: -0.132 local terms energy: -62.922648 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -3.347 tors. eta vs tors. theta energy: -5.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -331.895939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.895939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.895939 (E_RNA) where: Base-Base interactions energy: -217.719 where: short stacking energy: -96.825 Base-Backbone interact. energy: -0.317 local terms energy: -113.859374 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -31.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -302.808063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.808063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.808063 (E_RNA) where: Base-Base interactions energy: -206.264 where: short stacking energy: -84.680 Base-Backbone interact. energy: 0.101 local terms energy: -96.644926 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -25.883 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: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -305.784586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.784586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.784586 (E_RNA) where: Base-Base interactions energy: -201.583 where: short stacking energy: -83.841 Base-Backbone interact. energy: -0.008 local terms energy: -104.193573 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -29.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -301.107874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.107874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.107874 (E_RNA) where: Base-Base interactions energy: -206.119 where: short stacking energy: -96.042 Base-Backbone interact. energy: -0.845 local terms energy: -94.143598 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -30.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -281.688736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.688736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.688736 (E_RNA) where: Base-Base interactions energy: -194.614 where: short stacking energy: -84.144 Base-Backbone interact. energy: -0.001 local terms energy: -87.074235 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -21.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -254.224386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.224386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.224386 (E_RNA) where: Base-Base interactions energy: -167.192 where: short stacking energy: -73.899 Base-Backbone interact. energy: -0.496 local terms energy: -86.535975 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -18.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -257.077340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.077340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.077340 (E_RNA) where: Base-Base interactions energy: -171.788 where: short stacking energy: -74.390 Base-Backbone interact. energy: -0.723 local terms energy: -84.567062 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -20.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -101.646839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.646839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.646839 (E_RNA) where: Base-Base interactions energy: -40.490 where: short stacking energy: -40.128 Base-Backbone interact. energy: -0.167 local terms energy: -60.989694 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -9.438 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -2.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -94.990542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.990542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.990542 (E_RNA) where: Base-Base interactions energy: -40.434 where: short stacking energy: -35.106 Base-Backbone interact. energy: -0.170 local terms energy: -54.386878 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -4.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -91.387568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.387568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.387568 (E_RNA) where: Base-Base interactions energy: -29.299 where: short stacking energy: -28.157 Base-Backbone interact. energy: -0.364 local terms energy: -61.724976 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -10.659 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: 1.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -322.692630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.692630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.692630 (E_RNA) where: Base-Base interactions energy: -215.615 where: short stacking energy: -91.889 Base-Backbone interact. energy: -0.158 local terms energy: -106.919455 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -29.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -307.984651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.984651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.984651 (E_RNA) where: Base-Base interactions energy: -204.467 where: short stacking energy: -96.874 Base-Backbone interact. energy: -0.019 local terms energy: -103.499161 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -27.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -306.839489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.839489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.839489 (E_RNA) where: Base-Base interactions energy: -204.170 where: short stacking energy: -88.740 Base-Backbone interact. energy: -0.028 local terms energy: -102.641740 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -29.144 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: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -289.849643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.849643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.849643 (E_RNA) where: Base-Base interactions energy: -198.286 where: short stacking energy: -76.099 Base-Backbone interact. energy: 0.877 local terms energy: -92.440086 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -21.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -278.755009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.755009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.755009 (E_RNA) where: Base-Base interactions energy: -190.097 where: short stacking energy: -83.115 Base-Backbone interact. energy: -0.289 local terms energy: -88.369074 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -10.704 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -24.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -277.084807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.084807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.084807 (E_RNA) where: Base-Base interactions energy: -189.646 where: short stacking energy: -80.178 Base-Backbone interact. energy: -0.538 local terms energy: -86.899922 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -22.670 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: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -260.583922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.583922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.583922 (E_RNA) where: Base-Base interactions energy: -173.207 where: short stacking energy: -71.419 Base-Backbone interact. energy: -0.702 local terms energy: -86.674668 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -21.088 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: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -109.842483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.842483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.842483 (E_RNA) where: Base-Base interactions energy: -45.018 where: short stacking energy: -34.511 Base-Backbone interact. energy: -0.155 local terms energy: -64.669079 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -97.501562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.501562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.501562 (E_RNA) where: Base-Base interactions energy: -27.657 where: short stacking energy: -27.078 Base-Backbone interact. energy: -0.460 local terms energy: -69.384239 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -3.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -95.125393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.125393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.125393 (E_RNA) where: Base-Base interactions energy: -35.513 where: short stacking energy: -24.173 Base-Backbone interact. energy: -0.645 local terms energy: -58.966895 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -0.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -325.248922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.248922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.248922 (E_RNA) where: Base-Base interactions energy: -219.079 where: short stacking energy: -100.781 Base-Backbone interact. energy: 0.733 local terms energy: -106.902372 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -30.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -325.835775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.835775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.835775 (E_RNA) where: Base-Base interactions energy: -222.253 where: short stacking energy: -98.854 Base-Backbone interact. energy: -0.236 local terms energy: -103.346614 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -304.689126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.689126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.689126 (E_RNA) where: Base-Base interactions energy: -206.560 where: short stacking energy: -92.684 Base-Backbone interact. energy: -0.132 local terms energy: -97.996675 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -25.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -284.551275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.551275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.551275 (E_RNA) where: Base-Base interactions energy: -190.667 where: short stacking energy: -72.441 Base-Backbone interact. energy: -0.764 local terms energy: -93.120029 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -23.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -269.764012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.764012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.764012 (E_RNA) where: Base-Base interactions energy: -184.887 where: short stacking energy: -82.141 Base-Backbone interact. energy: 2.154 local terms energy: -87.031703 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -24.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -238.832976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.832976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.832976 (E_RNA) where: Base-Base interactions energy: -152.460 where: short stacking energy: -76.511 Base-Backbone interact. energy: 0.262 local terms energy: -86.635120 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -16.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -244.907576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.907576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.907576 (E_RNA) where: Base-Base interactions energy: -155.369 where: short stacking energy: -78.335 Base-Backbone interact. energy: -0.044 local terms energy: -89.494643 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -24.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -118.507633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.507633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.507633 (E_RNA) where: Base-Base interactions energy: -43.048 where: short stacking energy: -43.048 Base-Backbone interact. energy: -0.800 local terms energy: -74.659611 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -10.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -97.896768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.896768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.896768 (E_RNA) where: Base-Base interactions energy: -40.810 where: short stacking energy: -34.363 Base-Backbone interact. energy: -0.869 local terms energy: -56.217564 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: 4.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -89.787650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.787650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.787650 (E_RNA) where: Base-Base interactions energy: -33.948 where: short stacking energy: -24.753 Base-Backbone interact. energy: -0.230 local terms energy: -55.609136 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -10.114 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: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -320.794467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.794467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.794467 (E_RNA) where: Base-Base interactions energy: -220.592 where: short stacking energy: -101.164 Base-Backbone interact. energy: -0.349 local terms energy: -99.854213 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -27.290 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: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -315.714881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.714881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.714881 (E_RNA) where: Base-Base interactions energy: -208.557 where: short stacking energy: -91.265 Base-Backbone interact. energy: -0.080 local terms energy: -107.078064 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -308.020451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.020451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.020451 (E_RNA) where: Base-Base interactions energy: -208.088 where: short stacking energy: -90.315 Base-Backbone interact. energy: -0.438 local terms energy: -99.495116 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -28.888 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: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -296.239699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.239699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.239699 (E_RNA) where: Base-Base interactions energy: -208.573 where: short stacking energy: -95.542 Base-Backbone interact. energy: -0.103 local terms energy: -87.563805 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -20.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -257.150889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.150889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.150889 (E_RNA) where: Base-Base interactions energy: -164.106 where: short stacking energy: -65.411 Base-Backbone interact. energy: -1.417 local terms energy: -91.627769 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -247.622033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.622033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.622033 (E_RNA) where: Base-Base interactions energy: -165.508 where: short stacking energy: -68.539 Base-Backbone interact. energy: -0.070 local terms energy: -82.043971 where: bonds (distance) C4'-P energy: -11.470 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -13.184 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: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -246.441633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.441633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.441633 (E_RNA) where: Base-Base interactions energy: -164.162 where: short stacking energy: -67.033 Base-Backbone interact. energy: -0.512 local terms energy: -81.767148 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -20.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -107.819270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.819270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.819270 (E_RNA) where: Base-Base interactions energy: -40.571 where: short stacking energy: -40.222 Base-Backbone interact. energy: -0.004 local terms energy: -67.244290 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -6.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -108.347842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.347842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.347842 (E_RNA) where: Base-Base interactions energy: -43.045 where: short stacking energy: -40.395 Base-Backbone interact. energy: 0.122 local terms energy: -65.425002 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -10.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -152.189034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.189034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.189034 (E_RNA) where: Base-Base interactions energy: -91.845 where: short stacking energy: -28.367 Base-Backbone interact. energy: -0.893 local terms energy: -59.450755 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -0.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -335.978604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.978604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.978604 (E_RNA) where: Base-Base interactions energy: -223.975 where: short stacking energy: -99.106 Base-Backbone interact. energy: -1.697 local terms energy: -110.306903 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -30.779 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: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -316.248363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.248363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.248363 (E_RNA) where: Base-Base interactions energy: -208.899 where: short stacking energy: -93.652 Base-Backbone interact. energy: -0.149 local terms energy: -107.199869 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -28.358 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: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -315.544800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.544800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.544800 (E_RNA) where: Base-Base interactions energy: -224.880 where: short stacking energy: -101.030 Base-Backbone interact. energy: -0.163 local terms energy: -90.501930 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -29.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -276.634658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.634658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.634658 (E_RNA) where: Base-Base interactions energy: -178.481 where: short stacking energy: -73.357 Base-Backbone interact. energy: -0.656 local terms energy: -97.497643 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -23.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -283.506014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.506014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.506014 (E_RNA) where: Base-Base interactions energy: -192.329 where: short stacking energy: -75.627 Base-Backbone interact. energy: -2.452 local terms energy: -88.725381 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -20.019 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: 465 Temperature: 1.150000 Total energy: -250.780503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.780503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.780503 (E_RNA) where: Base-Base interactions energy: -165.654 where: short stacking energy: -70.611 Base-Backbone interact. energy: -0.148 local terms energy: -84.978947 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -238.273443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.273443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.273443 (E_RNA) where: Base-Base interactions energy: -154.324 where: short stacking energy: -61.704 Base-Backbone interact. energy: -0.798 local terms energy: -83.150734 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -14.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -109.651791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.651791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.651791 (E_RNA) where: Base-Base interactions energy: -31.728 where: short stacking energy: -30.857 Base-Backbone interact. energy: 0.247 local terms energy: -78.171356 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -5.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -100.237339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.237339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.237339 (E_RNA) where: Base-Base interactions energy: -30.494 where: short stacking energy: -30.254 Base-Backbone interact. energy: -0.211 local terms energy: -69.532153 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -11.164 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: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -159.552049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.552049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.552049 (E_RNA) where: Base-Base interactions energy: -89.947 where: short stacking energy: -45.600 Base-Backbone interact. energy: -1.097 local terms energy: -68.507145 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -3.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -328.821751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.821751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.821751 (E_RNA) where: Base-Base interactions energy: -218.773 where: short stacking energy: -101.948 Base-Backbone interact. energy: -0.013 local terms energy: -110.035913 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -16.705 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: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -317.996256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.996256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.996256 (E_RNA) where: Base-Base interactions energy: -218.053 where: short stacking energy: -97.797 Base-Backbone interact. energy: 0.034 local terms energy: -99.976995 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -26.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -296.749061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.749061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.749061 (E_RNA) where: Base-Base interactions energy: -199.976 where: short stacking energy: -85.168 Base-Backbone interact. energy: -0.816 local terms energy: -95.957519 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -26.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -303.561969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.561969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.561969 (E_RNA) where: Base-Base interactions energy: -208.751 where: short stacking energy: -87.043 Base-Backbone interact. energy: -0.622 local terms energy: -94.189106 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -28.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -296.509707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.509707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.509707 (E_RNA) where: Base-Base interactions energy: -200.912 where: short stacking energy: -84.952 Base-Backbone interact. energy: -0.129 local terms energy: -95.468881 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -22.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -280.946269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.946269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.946269 (E_RNA) where: Base-Base interactions energy: -187.742 where: short stacking energy: -83.463 Base-Backbone interact. energy: -0.050 local terms energy: -93.154374 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -25.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -230.304845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.304845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.304845 (E_RNA) where: Base-Base interactions energy: -144.995 where: short stacking energy: -60.097 Base-Backbone interact. energy: -1.099 local terms energy: -84.210663 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -16.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -127.021610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.021610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.021610 (E_RNA) where: Base-Base interactions energy: -65.304 where: short stacking energy: -48.528 Base-Backbone interact. energy: 0.101 local terms energy: -61.819125 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -12.688 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -5.647 tors. eta vs tors. theta energy: -5.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -132.763477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.763477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.763477 (E_RNA) where: Base-Base interactions energy: -76.311 where: short stacking energy: -38.789 Base-Backbone interact. energy: 1.697 local terms energy: -58.149378 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: 0.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -89.062627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.062627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.062627 (E_RNA) where: Base-Base interactions energy: -24.229 where: short stacking energy: -20.785 Base-Backbone interact. energy: -0.536 local terms energy: -64.298075 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -8.631 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: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -328.255430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.255430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.255430 (E_RNA) where: Base-Base interactions energy: -221.214 where: short stacking energy: -98.868 Base-Backbone interact. energy: -0.640 local terms energy: -106.401653 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -28.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -314.203779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.203779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.203779 (E_RNA) where: Base-Base interactions energy: -207.966 where: short stacking energy: -98.720 Base-Backbone interact. energy: -0.806 local terms energy: -105.431784 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -28.264 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: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -296.657309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.657309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.657309 (E_RNA) where: Base-Base interactions energy: -198.410 where: short stacking energy: -90.820 Base-Backbone interact. energy: -0.282 local terms energy: -97.965673 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -27.610 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: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -292.852603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.852603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.852603 (E_RNA) where: Base-Base interactions energy: -200.925 where: short stacking energy: -73.538 Base-Backbone interact. energy: -0.624 local terms energy: -91.304115 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -19.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -295.958522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.958522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.958522 (E_RNA) where: Base-Base interactions energy: -199.941 where: short stacking energy: -96.635 Base-Backbone interact. energy: 0.454 local terms energy: -96.471058 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -24.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -311.148620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.148620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.148620 (E_RNA) where: Base-Base interactions energy: -211.191 where: short stacking energy: -96.615 Base-Backbone interact. energy: -0.011 local terms energy: -99.946783 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -30.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -227.975927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.975927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.975927 (E_RNA) where: Base-Base interactions energy: -156.273 where: short stacking energy: -57.272 Base-Backbone interact. energy: -0.527 local terms energy: -71.175633 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -9.441 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -12.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -119.779987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.779987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.779987 (E_RNA) where: Base-Base interactions energy: -51.022 where: short stacking energy: -27.036 Base-Backbone interact. energy: 0.567 local terms energy: -69.325256 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -10.809 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -0.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -103.578197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.578197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.578197 (E_RNA) where: Base-Base interactions energy: -44.836 where: short stacking energy: -36.393 Base-Backbone interact. energy: 0.480 local terms energy: -59.221923 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -10.171 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -0.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -101.935156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.935156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.935156 (E_RNA) where: Base-Base interactions energy: -46.517 where: short stacking energy: -30.340 Base-Backbone interact. energy: -0.974 local terms energy: -54.444125 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -6.097 tors. eta vs tors. theta energy: -0.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -326.333861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.333861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.333861 (E_RNA) where: Base-Base interactions energy: -218.570 where: short stacking energy: -101.305 Base-Backbone interact. energy: -0.046 local terms energy: -107.717713 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -13.581 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: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -326.000051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.000051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.000051 (E_RNA) where: Base-Base interactions energy: -222.041 where: short stacking energy: -99.695 Base-Backbone interact. energy: -0.007 local terms energy: -103.952314 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -28.866 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: 3, replica: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -303.864322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.864322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.864322 (E_RNA) where: Base-Base interactions energy: -209.869 where: short stacking energy: -78.174 Base-Backbone interact. energy: -0.864 local terms energy: -93.130729 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -23.307 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: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -289.390102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.390102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.390102 (E_RNA) where: Base-Base interactions energy: -193.196 where: short stacking energy: -84.537 Base-Backbone interact. energy: -1.276 local terms energy: -94.918947 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -21.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -301.865046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.865046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.865046 (E_RNA) where: Base-Base interactions energy: -202.791 where: short stacking energy: -89.439 Base-Backbone interact. energy: -0.941 local terms energy: -98.132473 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -11.926 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: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -292.908432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.908432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.908432 (E_RNA) where: Base-Base interactions energy: -198.428 where: short stacking energy: -89.981 Base-Backbone interact. energy: 0.242 local terms energy: -94.722029 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -30.751 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: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -215.020373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.020373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.020373 (E_RNA) where: Base-Base interactions energy: -143.412 where: short stacking energy: -64.213 Base-Backbone interact. energy: -0.086 local terms energy: -71.522333 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -14.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -101.212812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.212812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.212812 (E_RNA) where: Base-Base interactions energy: -34.546 where: short stacking energy: -31.440 Base-Backbone interact. energy: -0.951 local terms energy: -65.716197 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -9.623 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: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -103.933874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.933874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.933874 (E_RNA) where: Base-Base interactions energy: -35.208 where: short stacking energy: -35.208 Base-Backbone interact. energy: -0.428 local terms energy: -68.297760 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -5.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -97.293519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.293519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.293519 (E_RNA) where: Base-Base interactions energy: -46.301 where: short stacking energy: -42.196 Base-Backbone interact. energy: -0.204 local terms energy: -50.788249 where: bonds (distance) C4'-P energy: -10.898 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -9.735 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: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -328.623130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.623130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.623130 (E_RNA) where: Base-Base interactions energy: -219.810 where: short stacking energy: -103.247 Base-Backbone interact. energy: -0.002 local terms energy: -108.810718 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -29.582 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: 469 Temperature: 0.950000 Total energy: -306.009759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.009759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.009759 (E_RNA) where: Base-Base interactions energy: -207.094 where: short stacking energy: -87.776 Base-Backbone interact. energy: -0.908 local terms energy: -98.007413 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -25.275 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: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -322.580929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.580929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.580929 (E_RNA) where: Base-Base interactions energy: -216.338 where: short stacking energy: -93.084 Base-Backbone interact. energy: -0.136 local terms energy: -106.106969 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -26.599 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: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -305.745236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.745236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.745236 (E_RNA) where: Base-Base interactions energy: -200.496 where: short stacking energy: -84.559 Base-Backbone interact. energy: -0.094 local terms energy: -105.155499 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -31.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -277.675531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.675531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.675531 (E_RNA) where: Base-Base interactions energy: -191.624 where: short stacking energy: -81.735 Base-Backbone interact. energy: 1.292 local terms energy: -87.342654 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -22.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -285.994969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.994969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.994969 (E_RNA) where: Base-Base interactions energy: -188.530 where: short stacking energy: -80.789 Base-Backbone interact. energy: -1.007 local terms energy: -96.458120 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -24.085 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: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -221.989694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.989694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.989694 (E_RNA) where: Base-Base interactions energy: -149.640 where: short stacking energy: -67.726 Base-Backbone interact. energy: -0.590 local terms energy: -71.758977 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -12.849 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -12.936 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: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -106.868947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.868947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.868947 (E_RNA) where: Base-Base interactions energy: -40.048 where: short stacking energy: -28.807 Base-Backbone interact. energy: -0.117 local terms energy: -66.704301 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -2.161 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: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -102.994258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.994258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.994258 (E_RNA) where: Base-Base interactions energy: -40.207 where: short stacking energy: -29.831 Base-Backbone interact. energy: -0.266 local terms energy: -62.522027 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: 3.842 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: 469 Temperature: 1.350000 Total energy: -97.354972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.354972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.354972 (E_RNA) where: Base-Base interactions energy: -26.863 where: short stacking energy: -25.064 Base-Backbone interact. energy: -0.188 local terms energy: -70.303243 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -4.279 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: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -307.582105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.582105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.582105 (E_RNA) where: Base-Base interactions energy: -210.393 where: short stacking energy: -88.284 Base-Backbone interact. energy: -0.001 local terms energy: -97.187613 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -28.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -323.171385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.171385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.171385 (E_RNA) where: Base-Base interactions energy: -223.810 where: short stacking energy: -101.356 Base-Backbone interact. energy: -1.519 local terms energy: -97.842063 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -29.907 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: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -310.633135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.633135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.633135 (E_RNA) where: Base-Base interactions energy: -210.421 where: short stacking energy: -95.033 Base-Backbone interact. energy: -0.697 local terms energy: -99.514609 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -31.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -305.608226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.608226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.608226 (E_RNA) where: Base-Base interactions energy: -206.833 where: short stacking energy: -89.337 Base-Backbone interact. energy: -0.181 local terms energy: -98.593777 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -27.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -283.188948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.188948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.188948 (E_RNA) where: Base-Base interactions energy: -186.214 where: short stacking energy: -84.135 Base-Backbone interact. energy: -0.499 local terms energy: -96.475375 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -28.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -261.290426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.290426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.290426 (E_RNA) where: Base-Base interactions energy: -180.069 where: short stacking energy: -75.969 Base-Backbone interact. energy: -0.121 local terms energy: -81.100332 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -18.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -211.483048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.483048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.483048 (E_RNA) where: Base-Base interactions energy: -124.543 where: short stacking energy: -58.281 Base-Backbone interact. energy: -0.123 local terms energy: -86.817372 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -17.413 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: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -113.275004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.275004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.275004 (E_RNA) where: Base-Base interactions energy: -50.286 where: short stacking energy: -50.286 Base-Backbone interact. energy: -0.098 local terms energy: -62.890791 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -8.010 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: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -101.780142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.780142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.780142 (E_RNA) where: Base-Base interactions energy: -47.578 where: short stacking energy: -44.335 Base-Backbone interact. energy: 0.827 local terms energy: -55.028470 where: bonds (distance) C4'-P energy: -8.514 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -11.198 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -11.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -108.568147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.568147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.568147 (E_RNA) where: Base-Base interactions energy: -45.540 where: short stacking energy: -33.425 Base-Backbone interact. energy: -0.288 local terms energy: -62.739864 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -7.534 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: 471 Temperature: 0.900000 Total energy: -307.906090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.906090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.906090 (E_RNA) where: Base-Base interactions energy: -204.208 where: short stacking energy: -80.534 Base-Backbone interact. energy: -0.753 local terms energy: -102.945447 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -25.826 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: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -317.290083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.290083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.290083 (E_RNA) where: Base-Base interactions energy: -217.030 where: short stacking energy: -98.594 Base-Backbone interact. energy: -1.484 local terms energy: -98.776132 where: bonds (distance) C4'-P energy: -10.007 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -30.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -316.816733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.816733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.816733 (E_RNA) where: Base-Base interactions energy: -214.429 where: short stacking energy: -101.626 Base-Backbone interact. energy: -0.081 local terms energy: -102.306560 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -29.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -308.521268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.521268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.521268 (E_RNA) where: Base-Base interactions energy: -210.807 where: short stacking energy: -92.704 Base-Backbone interact. energy: -0.348 local terms energy: -97.366051 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -30.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -303.955258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.955258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.955258 (E_RNA) where: Base-Base interactions energy: -203.761 where: short stacking energy: -97.990 Base-Backbone interact. energy: -0.002 local terms energy: -100.192232 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -26.917 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: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -209.796630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.796630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.796630 (E_RNA) where: Base-Base interactions energy: -129.234 where: short stacking energy: -55.858 Base-Backbone interact. energy: -1.980 local terms energy: -78.582201 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -13.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -241.919980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.919980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.919980 (E_RNA) where: Base-Base interactions energy: -153.560 where: short stacking energy: -63.017 Base-Backbone interact. energy: -0.416 local terms energy: -87.943876 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -22.224 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: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -104.308409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.308409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.308409 (E_RNA) where: Base-Base interactions energy: -30.144 where: short stacking energy: -24.504 Base-Backbone interact. energy: -0.063 local terms energy: -74.101378 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -4.724 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: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -104.573609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.573609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.573609 (E_RNA) where: Base-Base interactions energy: -36.621 where: short stacking energy: -27.666 Base-Backbone interact. energy: -0.378 local terms energy: -67.574070 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -3.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -101.315693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.315693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.315693 (E_RNA) where: Base-Base interactions energy: -42.680 where: short stacking energy: -26.636 Base-Backbone interact. energy: -1.176 local terms energy: -57.459716 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: 2.233 tors. eta vs tors. theta energy: -3.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -313.962779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.962779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.962779 (E_RNA) where: Base-Base interactions energy: -212.509 where: short stacking energy: -81.733 Base-Backbone interact. energy: -0.688 local terms energy: -100.765713 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -28.794 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: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -298.682074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.682074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.682074 (E_RNA) where: Base-Base interactions energy: -202.356 where: short stacking energy: -91.435 Base-Backbone interact. energy: -0.356 local terms energy: -95.970415 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -320.455247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.455247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.455247 (E_RNA) where: Base-Base interactions energy: -219.779 where: short stacking energy: -95.263 Base-Backbone interact. energy: -0.049 local terms energy: -100.627509 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -30.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -315.106911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.106911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.106911 (E_RNA) where: Base-Base interactions energy: -208.785 where: short stacking energy: -99.948 Base-Backbone interact. energy: -1.714 local terms energy: -104.607989 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -30.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -297.620899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.620899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.620899 (E_RNA) where: Base-Base interactions energy: -206.187 where: short stacking energy: -89.610 Base-Backbone interact. energy: -0.011 local terms energy: -91.422193 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -22.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -235.283159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.283159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.283159 (E_RNA) where: Base-Base interactions energy: -166.110 where: short stacking energy: -56.106 Base-Backbone interact. energy: -1.160 local terms energy: -68.012900 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -12.487 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -13.265 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: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -225.217238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.217238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.217238 (E_RNA) where: Base-Base interactions energy: -138.728 where: short stacking energy: -67.392 Base-Backbone interact. energy: -0.128 local terms energy: -86.361763 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -17.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -120.957062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.957062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.957062 (E_RNA) where: Base-Base interactions energy: -59.249 where: short stacking energy: -17.209 Base-Backbone interact. energy: -0.139 local terms energy: -61.568512 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: 1.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -118.335772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.335772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.335772 (E_RNA) where: Base-Base interactions energy: -47.156 where: short stacking energy: -47.156 Base-Backbone interact. energy: -0.181 local terms energy: -70.998967 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -12.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -101.496744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.496744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.496744 (E_RNA) where: Base-Base interactions energy: -38.448 where: short stacking energy: -39.101 Base-Backbone interact. energy: -0.469 local terms energy: -62.579840 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -4.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -305.120650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.120650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.120650 (E_RNA) where: Base-Base interactions energy: -208.889 where: short stacking energy: -84.791 Base-Backbone interact. energy: -0.408 local terms energy: -95.823505 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -27.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -329.082278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.082278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.082278 (E_RNA) where: Base-Base interactions energy: -218.761 where: short stacking energy: -97.788 Base-Backbone interact. energy: -0.309 local terms energy: -110.013029 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -30.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -312.472258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.472258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.472258 (E_RNA) where: Base-Base interactions energy: -213.463 where: short stacking energy: -86.290 Base-Backbone interact. energy: -0.842 local terms energy: -98.166878 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -24.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -292.220165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.220165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.220165 (E_RNA) where: Base-Base interactions energy: -201.677 where: short stacking energy: -92.529 Base-Backbone interact. energy: -0.488 local terms energy: -90.055488 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -290.100891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.100891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.100891 (E_RNA) where: Base-Base interactions energy: -191.574 where: short stacking energy: -93.597 Base-Backbone interact. energy: -0.626 local terms energy: -97.900445 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -29.574 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: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -230.750324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.750324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.750324 (E_RNA) where: Base-Base interactions energy: -147.732 where: short stacking energy: -65.708 Base-Backbone interact. energy: -1.357 local terms energy: -81.661721 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -15.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -238.928494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.928494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.928494 (E_RNA) where: Base-Base interactions energy: -169.663 where: short stacking energy: -61.479 Base-Backbone interact. energy: -0.416 local terms energy: -68.849273 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -12.780 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -5.134 tors. eta vs tors. theta energy: -13.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -106.495912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.495912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.495912 (E_RNA) where: Base-Base interactions energy: -54.326 where: short stacking energy: -38.359 Base-Backbone interact. energy: 0.111 local terms energy: -52.281808 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -11.390 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: 2.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -95.445662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.445662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.445662 (E_RNA) where: Base-Base interactions energy: -34.089 where: short stacking energy: -34.089 Base-Backbone interact. energy: -0.061 local terms energy: -61.295514 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: 0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -93.160531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.160531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.160531 (E_RNA) where: Base-Base interactions energy: -36.503 where: short stacking energy: -24.349 Base-Backbone interact. energy: -0.265 local terms energy: -56.392747 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -12.720 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: 1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -321.644798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.644798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.644798 (E_RNA) where: Base-Base interactions energy: -217.832 where: short stacking energy: -92.969 Base-Backbone interact. energy: -0.133 local terms energy: -103.679810 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -26.794 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: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -310.688989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.688989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.688989 (E_RNA) where: Base-Base interactions energy: -209.087 where: short stacking energy: -87.001 Base-Backbone interact. energy: -0.032 local terms energy: -101.570079 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -25.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -323.509728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.509728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.509728 (E_RNA) where: Base-Base interactions energy: -219.585 where: short stacking energy: -101.032 Base-Backbone interact. energy: -1.595 local terms energy: -102.329826 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -30.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -302.329500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.329500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.329500 (E_RNA) where: Base-Base interactions energy: -209.103 where: short stacking energy: -95.447 Base-Backbone interact. energy: -0.086 local terms energy: -93.139901 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -26.952 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: 474 Temperature: 1.100000 Total energy: -301.020198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.020198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.020198 (E_RNA) where: Base-Base interactions energy: -209.235 where: short stacking energy: -95.980 Base-Backbone interact. energy: 1.077 local terms energy: -92.862432 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -26.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -258.520796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.520796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.520796 (E_RNA) where: Base-Base interactions energy: -164.818 where: short stacking energy: -78.249 Base-Backbone interact. energy: -0.137 local terms energy: -93.566229 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -24.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -189.397973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.397973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.397973 (E_RNA) where: Base-Base interactions energy: -115.781 where: short stacking energy: -49.958 Base-Backbone interact. energy: -0.161 local terms energy: -73.455818 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -9.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -106.418735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.418735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.418735 (E_RNA) where: Base-Base interactions energy: -34.207 where: short stacking energy: -34.207 Base-Backbone interact. energy: -0.284 local terms energy: -71.928343 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -5.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -103.264772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.264772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.264772 (E_RNA) where: Base-Base interactions energy: -34.772 where: short stacking energy: -31.007 Base-Backbone interact. energy: -0.555 local terms energy: -67.937678 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -6.798 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -9.437 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: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -96.103226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.103226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.103226 (E_RNA) where: Base-Base interactions energy: -34.047 where: short stacking energy: -34.047 Base-Backbone interact. energy: -0.040 local terms energy: -62.016500 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -1.890 tors. eta vs tors. theta energy: -8.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -320.659647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.659647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.659647 (E_RNA) where: Base-Base interactions energy: -219.058 where: short stacking energy: -97.479 Base-Backbone interact. energy: 0.363 local terms energy: -101.964202 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -29.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -330.845144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.845144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.845144 (E_RNA) where: Base-Base interactions energy: -222.592 where: short stacking energy: -106.092 Base-Backbone interact. energy: -0.004 local terms energy: -108.249155 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -32.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -296.768940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.768940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.768940 (E_RNA) where: Base-Base interactions energy: -191.326 where: short stacking energy: -82.463 Base-Backbone interact. energy: -0.016 local terms energy: -105.426886 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -26.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -302.403660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.403660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.403660 (E_RNA) where: Base-Base interactions energy: -200.990 where: short stacking energy: -90.779 Base-Backbone interact. energy: -0.004 local terms energy: -101.409250 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -27.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -307.446150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.446150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.446150 (E_RNA) where: Base-Base interactions energy: -211.839 where: short stacking energy: -93.853 Base-Backbone interact. energy: -0.044 local terms energy: -95.563255 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -10.301 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -27.453 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: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -261.065363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.065363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.065363 (E_RNA) where: Base-Base interactions energy: -166.285 where: short stacking energy: -69.713 Base-Backbone interact. energy: -0.366 local terms energy: -94.414773 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -22.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -189.663590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.663590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.663590 (E_RNA) where: Base-Base interactions energy: -118.347 where: short stacking energy: -48.213 Base-Backbone interact. energy: -0.113 local terms energy: -71.203857 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -7.868 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: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -116.334905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.334905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.334905 (E_RNA) where: Base-Base interactions energy: -53.621 where: short stacking energy: -49.944 Base-Backbone interact. energy: -0.032 local terms energy: -62.682320 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -8.618 flat angles P-C4'-P energy: -5.455 tors. eta vs tors. theta energy: -11.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -96.529021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.529021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.529021 (E_RNA) where: Base-Base interactions energy: -38.409 where: short stacking energy: -34.019 Base-Backbone interact. energy: -0.264 local terms energy: -57.856244 where: bonds (distance) C4'-P energy: -8.092 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -10.449 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: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -91.719235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.719235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.719235 (E_RNA) where: Base-Base interactions energy: -32.325 where: short stacking energy: -24.135 Base-Backbone interact. energy: 0.404 local terms energy: -59.798317 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: 5.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -326.812771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.812771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.812771 (E_RNA) where: Base-Base interactions energy: -219.309 where: short stacking energy: -96.960 Base-Backbone interact. energy: -0.180 local terms energy: -107.323161 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -30.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -333.145205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.145205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.145205 (E_RNA) where: Base-Base interactions energy: -227.651 where: short stacking energy: -102.674 Base-Backbone interact. energy: -2.024 local terms energy: -103.470699 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -31.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -309.262926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.262926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.262926 (E_RNA) where: Base-Base interactions energy: -208.700 where: short stacking energy: -94.813 Base-Backbone interact. energy: -0.010 local terms energy: -100.553347 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -27.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -277.443170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.443170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.443170 (E_RNA) where: Base-Base interactions energy: -188.078 where: short stacking energy: -74.255 Base-Backbone interact. energy: -0.008 local terms energy: -89.357593 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -23.297 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: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -300.535039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.535039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.535039 (E_RNA) where: Base-Base interactions energy: -202.141 where: short stacking energy: -96.363 Base-Backbone interact. energy: -0.120 local terms energy: -98.274212 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -24.622 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: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -258.110503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.110503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.110503 (E_RNA) where: Base-Base interactions energy: -170.445 where: short stacking energy: -68.143 Base-Backbone interact. energy: -0.356 local terms energy: -87.309358 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -15.368 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: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -239.855391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.855391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.855391 (E_RNA) where: Base-Base interactions energy: -159.498 where: short stacking energy: -62.714 Base-Backbone interact. energy: -0.531 local terms energy: -79.826962 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -14.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -102.565906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.565906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.565906 (E_RNA) where: Base-Base interactions energy: -31.684 where: short stacking energy: -30.480 Base-Backbone interact. energy: -0.135 local terms energy: -70.746563 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -0.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -103.897810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.897810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.897810 (E_RNA) where: Base-Base interactions energy: -38.317 where: short stacking energy: -38.317 Base-Backbone interact. energy: -0.106 local terms energy: -65.474422 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -6.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -99.708251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.708251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.708251 (E_RNA) where: Base-Base interactions energy: -36.540 where: short stacking energy: -32.879 Base-Backbone interact. energy: -0.388 local terms energy: -62.780970 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -10.896 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -2.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -324.300213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.300213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.300213 (E_RNA) where: Base-Base interactions energy: -213.168 where: short stacking energy: -97.322 Base-Backbone interact. energy: 0.620 local terms energy: -111.752223 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -31.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -319.598083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.598083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.598083 (E_RNA) where: Base-Base interactions energy: -216.123 where: short stacking energy: -102.628 Base-Backbone interact. energy: -0.352 local terms energy: -103.122892 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -318.670434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.670434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.670434 (E_RNA) where: Base-Base interactions energy: -215.207 where: short stacking energy: -96.046 Base-Backbone interact. energy: -0.491 local terms energy: -102.973187 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -30.521 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: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -265.717429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.717429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.717429 (E_RNA) where: Base-Base interactions energy: -172.723 where: short stacking energy: -82.784 Base-Backbone interact. energy: -0.004 local terms energy: -92.990157 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -25.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -287.062733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.062733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.062733 (E_RNA) where: Base-Base interactions energy: -201.554 where: short stacking energy: -72.737 Base-Backbone interact. energy: 0.054 local terms energy: -85.562496 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -20.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -258.006287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.006287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.006287 (E_RNA) where: Base-Base interactions energy: -171.378 where: short stacking energy: -81.336 Base-Backbone interact. energy: -0.232 local terms energy: -86.396893 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -20.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -243.253292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.253292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.253292 (E_RNA) where: Base-Base interactions energy: -162.423 where: short stacking energy: -62.786 Base-Backbone interact. energy: -1.008 local terms energy: -79.822607 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -14.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -106.173472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.173472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.173472 (E_RNA) where: Base-Base interactions energy: -48.079 where: short stacking energy: -39.271 Base-Backbone interact. energy: 1.165 local terms energy: -59.259689 where: bonds (distance) C4'-P energy: -12.070 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -1.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -107.280562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.280562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.280562 (E_RNA) where: Base-Base interactions energy: -38.433 where: short stacking energy: -25.814 Base-Backbone interact. energy: -0.762 local terms energy: -68.085828 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -3.598 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: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -110.891338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.891338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.891338 (E_RNA) where: Base-Base interactions energy: -39.534 where: short stacking energy: -39.534 Base-Backbone interact. energy: -0.096 local terms energy: -71.260619 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -5.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -327.014586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.014586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.014586 (E_RNA) where: Base-Base interactions energy: -223.235 where: short stacking energy: -107.491 Base-Backbone interact. energy: -0.997 local terms energy: -102.782680 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -322.864947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.864947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.864947 (E_RNA) where: Base-Base interactions energy: -219.137 where: short stacking energy: -99.570 Base-Backbone interact. energy: -0.037 local terms energy: -103.691077 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -28.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -310.648146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.648146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.648146 (E_RNA) where: Base-Base interactions energy: -212.815 where: short stacking energy: -96.984 Base-Backbone interact. energy: -0.042 local terms energy: -97.790822 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -280.724142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.724142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.724142 (E_RNA) where: Base-Base interactions energy: -193.836 where: short stacking energy: -82.867 Base-Backbone interact. energy: -0.005 local terms energy: -86.883520 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -285.728699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.728699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.728699 (E_RNA) where: Base-Base interactions energy: -199.803 where: short stacking energy: -86.182 Base-Backbone interact. energy: -0.021 local terms energy: -85.904453 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -10.936 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: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -261.336777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.336777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.336777 (E_RNA) where: Base-Base interactions energy: -172.008 where: short stacking energy: -68.713 Base-Backbone interact. energy: -1.239 local terms energy: -88.089389 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -9.146 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: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -260.741319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.741319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.741319 (E_RNA) where: Base-Base interactions energy: -169.626 where: short stacking energy: -75.830 Base-Backbone interact. energy: -0.404 local terms energy: -90.710774 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -24.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -127.495216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.495216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.495216 (E_RNA) where: Base-Base interactions energy: -61.369 where: short stacking energy: -31.954 Base-Backbone interact. energy: 3.036 local terms energy: -69.161350 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -6.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -105.479427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.479427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.479427 (E_RNA) where: Base-Base interactions energy: -37.661 where: short stacking energy: -36.360 Base-Backbone interact. energy: 0.687 local terms energy: -68.505190 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -0.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -93.001305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.001305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.001305 (E_RNA) where: Base-Base interactions energy: -32.115 where: short stacking energy: -31.037 Base-Backbone interact. energy: -0.747 local terms energy: -60.138641 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -3.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -327.938864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.938864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.938864 (E_RNA) where: Base-Base interactions energy: -220.204 where: short stacking energy: -98.654 Base-Backbone interact. energy: -0.022 local terms energy: -107.713559 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -29.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -323.979427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.979427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.979427 (E_RNA) where: Base-Base interactions energy: -216.536 where: short stacking energy: -97.576 Base-Backbone interact. energy: -0.464 local terms energy: -106.978663 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -29.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -315.193652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.193652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.193652 (E_RNA) where: Base-Base interactions energy: -213.485 where: short stacking energy: -88.811 Base-Backbone interact. energy: -0.066 local terms energy: -101.643033 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -27.481 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: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -294.862057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.862057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.862057 (E_RNA) where: Base-Base interactions energy: -199.319 where: short stacking energy: -85.029 Base-Backbone interact. energy: -0.473 local terms energy: -95.070566 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -26.783 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: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -302.380109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.380109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.380109 (E_RNA) where: Base-Base interactions energy: -204.098 where: short stacking energy: -92.938 Base-Backbone interact. energy: -0.923 local terms energy: -97.359866 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -17.769 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: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -267.078449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.078449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.078449 (E_RNA) where: Base-Base interactions energy: -170.988 where: short stacking energy: -79.608 Base-Backbone interact. energy: -0.288 local terms energy: -95.802184 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -26.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -268.261936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.261936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.261936 (E_RNA) where: Base-Base interactions energy: -174.508 where: short stacking energy: -68.504 Base-Backbone interact. energy: -0.014 local terms energy: -93.739981 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -22.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -108.205040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.205040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.205040 (E_RNA) where: Base-Base interactions energy: -42.369 where: short stacking energy: -42.369 Base-Backbone interact. energy: -0.029 local terms energy: -65.806973 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -5.065 tors. eta vs tors. theta energy: -11.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -101.152671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.152671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.152671 (E_RNA) where: Base-Base interactions energy: -44.773 where: short stacking energy: -34.157 Base-Backbone interact. energy: -0.178 local terms energy: -56.201870 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -8.923 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: 479 Temperature: 1.350000 Total energy: -88.152861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.152861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.152861 (E_RNA) where: Base-Base interactions energy: -34.215 where: short stacking energy: -31.572 Base-Backbone interact. energy: -0.308 local terms energy: -53.630010 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -12.339 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: 0.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -323.926583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.926583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.926583 (E_RNA) where: Base-Base interactions energy: -220.658 where: short stacking energy: -99.507 Base-Backbone interact. energy: -0.294 local terms energy: -102.974529 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -31.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -321.736627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.736627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.736627 (E_RNA) where: Base-Base interactions energy: -216.433 where: short stacking energy: -100.434 Base-Backbone interact. energy: -0.000 local terms energy: -105.302738 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -29.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -318.488778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.488778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.488778 (E_RNA) where: Base-Base interactions energy: -212.816 where: short stacking energy: -90.312 Base-Backbone interact. energy: 0.039 local terms energy: -105.712160 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -27.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -302.764682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.764682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.764682 (E_RNA) where: Base-Base interactions energy: -207.645 where: short stacking energy: -76.983 Base-Backbone interact. energy: -0.742 local terms energy: -94.377291 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -25.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -295.690921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.690921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.690921 (E_RNA) where: Base-Base interactions energy: -203.615 where: short stacking energy: -86.192 Base-Backbone interact. energy: -0.660 local terms energy: -91.415031 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -29.527 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: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -269.675990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.675990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.675990 (E_RNA) where: Base-Base interactions energy: -180.979 where: short stacking energy: -83.688 Base-Backbone interact. energy: -0.360 local terms energy: -88.336378 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -12.951 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -29.233 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: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -269.182080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.182080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.182080 (E_RNA) where: Base-Base interactions energy: -176.049 where: short stacking energy: -77.298 Base-Backbone interact. energy: -0.001 local terms energy: -93.131455 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -111.160291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.160291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.160291 (E_RNA) where: Base-Base interactions energy: -41.031 where: short stacking energy: -36.387 Base-Backbone interact. energy: -0.919 local terms energy: -69.210181 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -7.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -97.788304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.788304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.788304 (E_RNA) where: Base-Base interactions energy: -36.310 where: short stacking energy: -26.591 Base-Backbone interact. energy: 0.916 local terms energy: -62.393915 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: 2.000 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: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -94.009873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.009873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.009873 (E_RNA) where: Base-Base interactions energy: -29.989 where: short stacking energy: -30.983 Base-Backbone interact. energy: -0.320 local terms energy: -63.701103 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -2.511 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: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -330.309515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.309515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.309515 (E_RNA) where: Base-Base interactions energy: -224.969 where: short stacking energy: -98.613 Base-Backbone interact. energy: -0.097 local terms energy: -105.243677 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -15.449 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: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -316.306872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.306872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.306872 (E_RNA) where: Base-Base interactions energy: -217.431 where: short stacking energy: -95.410 Base-Backbone interact. energy: -0.002 local terms energy: -98.874242 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -30.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -315.442591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.442591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.442591 (E_RNA) where: Base-Base interactions energy: -217.290 where: short stacking energy: -99.668 Base-Backbone interact. energy: -0.406 local terms energy: -97.746363 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -28.428 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: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -296.159340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.159340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.159340 (E_RNA) where: Base-Base interactions energy: -201.428 where: short stacking energy: -85.653 Base-Backbone interact. energy: -0.007 local terms energy: -94.724155 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -290.168629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.168629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.168629 (E_RNA) where: Base-Base interactions energy: -192.542 where: short stacking energy: -81.205 Base-Backbone interact. energy: -0.012 local terms energy: -97.614636 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -27.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -265.645381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.645381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.645381 (E_RNA) where: Base-Base interactions energy: -182.715 where: short stacking energy: -82.521 Base-Backbone interact. energy: -0.049 local terms energy: -82.881562 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -13.249 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -22.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -273.990895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.990895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.990895 (E_RNA) where: Base-Base interactions energy: -190.957 where: short stacking energy: -74.065 Base-Backbone interact. energy: -0.481 local terms energy: -82.553297 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -21.714 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: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -126.971206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.971206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.971206 (E_RNA) where: Base-Base interactions energy: -63.836 where: short stacking energy: -34.917 Base-Backbone interact. energy: -0.299 local terms energy: -62.836952 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -3.418 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: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -101.928660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.928660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.928660 (E_RNA) where: Base-Base interactions energy: -44.174 where: short stacking energy: -39.467 Base-Backbone interact. energy: -0.182 local terms energy: -57.572869 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -0.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -97.055897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.055897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.055897 (E_RNA) where: Base-Base interactions energy: -37.676 where: short stacking energy: -28.241 Base-Backbone interact. energy: -0.308 local terms energy: -59.072685 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -8.843 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -1.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -330.532067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.532067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.532067 (E_RNA) where: Base-Base interactions energy: -221.219 where: short stacking energy: -101.540 Base-Backbone interact. energy: -1.066 local terms energy: -108.247208 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -29.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -315.404728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.404728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.404728 (E_RNA) where: Base-Base interactions energy: -216.909 where: short stacking energy: -95.252 Base-Backbone interact. energy: -0.016 local terms energy: -98.479844 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -25.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -296.821419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.821419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.821419 (E_RNA) where: Base-Base interactions energy: -203.996 where: short stacking energy: -88.776 Base-Backbone interact. energy: -0.030 local terms energy: -92.795195 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -24.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -303.569392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.569392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.569392 (E_RNA) where: Base-Base interactions energy: -201.955 where: short stacking energy: -90.271 Base-Backbone interact. energy: -0.426 local terms energy: -101.188859 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -16.462 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: 5, replica: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -267.934029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.934029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.934029 (E_RNA) where: Base-Base interactions energy: -173.589 where: short stacking energy: -82.164 Base-Backbone interact. energy: -0.136 local terms energy: -94.208784 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -12.078 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -24.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -290.973712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.973712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.973712 (E_RNA) where: Base-Base interactions energy: -186.567 where: short stacking energy: -85.027 Base-Backbone interact. energy: -0.046 local terms energy: -104.360720 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -24.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -251.245002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.245002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.245002 (E_RNA) where: Base-Base interactions energy: -161.411 where: short stacking energy: -68.643 Base-Backbone interact. energy: -0.037 local terms energy: -89.797758 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -112.361096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.361096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.361096 (E_RNA) where: Base-Base interactions energy: -30.793 where: short stacking energy: -30.793 Base-Backbone interact. energy: -0.340 local terms energy: -81.228638 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -8.867 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: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -115.720745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.720745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.720745 (E_RNA) where: Base-Base interactions energy: -54.053 where: short stacking energy: -39.241 Base-Backbone interact. energy: -0.354 local terms energy: -61.313687 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -12.366 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: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -86.420334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.420334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.420334 (E_RNA) where: Base-Base interactions energy: -25.957 where: short stacking energy: -23.324 Base-Backbone interact. energy: 1.371 local terms energy: -61.834654 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -4.958 tors. eta vs tors. theta energy: 1.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -322.601756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.601756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.601756 (E_RNA) where: Base-Base interactions energy: -209.886 where: short stacking energy: -98.856 Base-Backbone interact. energy: -2.031 local terms energy: -110.684776 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -29.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -312.588503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.588503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.588503 (E_RNA) where: Base-Base interactions energy: -211.978 where: short stacking energy: -92.720 Base-Backbone interact. energy: -0.005 local terms energy: -100.605466 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -314.292833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.292833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.292833 (E_RNA) where: Base-Base interactions energy: -207.242 where: short stacking energy: -91.663 Base-Backbone interact. energy: -0.013 local terms energy: -107.038145 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -28.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -310.483744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.483744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.483744 (E_RNA) where: Base-Base interactions energy: -207.734 where: short stacking energy: -100.286 Base-Backbone interact. energy: -0.053 local terms energy: -102.696401 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -28.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -269.100216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.100216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.100216 (E_RNA) where: Base-Base interactions energy: -181.722 where: short stacking energy: -69.239 Base-Backbone interact. energy: -0.201 local terms energy: -87.177329 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -16.359 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: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -284.397774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.397774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.397774 (E_RNA) where: Base-Base interactions energy: -188.385 where: short stacking energy: -80.197 Base-Backbone interact. energy: -0.039 local terms energy: -95.973805 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -23.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -248.391080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.391080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.391080 (E_RNA) where: Base-Base interactions energy: -153.848 where: short stacking energy: -67.899 Base-Backbone interact. energy: -0.049 local terms energy: -94.493757 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -18.027 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: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -107.109387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.109387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.109387 (E_RNA) where: Base-Base interactions energy: -40.435 where: short stacking energy: -28.470 Base-Backbone interact. energy: -0.338 local terms energy: -66.336711 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -6.352 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: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -97.332479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.332479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.332479 (E_RNA) where: Base-Base interactions energy: -36.683 where: short stacking energy: -36.133 Base-Backbone interact. energy: 1.609 local terms energy: -62.258769 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -11.903 flat angles P-C4'-P energy: -13.088 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: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -92.562500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.562500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.562500 (E_RNA) where: Base-Base interactions energy: -33.544 where: short stacking energy: -28.338 Base-Backbone interact. energy: -0.035 local terms energy: -58.983484 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -12.657 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -0.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -326.346509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.346509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.346509 (E_RNA) where: Base-Base interactions energy: -215.963 where: short stacking energy: -95.609 Base-Backbone interact. energy: -0.254 local terms energy: -110.130005 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -307.150257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.150257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.150257 (E_RNA) where: Base-Base interactions energy: -205.394 where: short stacking energy: -92.018 Base-Backbone interact. energy: -0.015 local terms energy: -101.741272 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -29.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -317.728102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.728102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.728102 (E_RNA) where: Base-Base interactions energy: -212.272 where: short stacking energy: -95.135 Base-Backbone interact. energy: -0.281 local terms energy: -105.174665 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -30.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -313.467676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.467676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.467676 (E_RNA) where: Base-Base interactions energy: -216.364 where: short stacking energy: -96.896 Base-Backbone interact. energy: 0.024 local terms energy: -97.127822 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -305.298683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.298683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.298683 (E_RNA) where: Base-Base interactions energy: -212.055 where: short stacking energy: -93.755 Base-Backbone interact. energy: -0.166 local terms energy: -93.077605 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -27.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -261.645563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.645563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.645563 (E_RNA) where: Base-Base interactions energy: -179.206 where: short stacking energy: -79.224 Base-Backbone interact. energy: -0.605 local terms energy: -81.834694 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -21.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -219.711060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.711060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.711060 (E_RNA) where: Base-Base interactions energy: -147.157 where: short stacking energy: -57.774 Base-Backbone interact. energy: -1.069 local terms energy: -71.484458 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -6.419 tors. eta vs tors. theta energy: -14.124 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: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -109.039744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.039744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.039744 (E_RNA) where: Base-Base interactions energy: -41.096 where: short stacking energy: -39.886 Base-Backbone interact. energy: -0.140 local terms energy: -67.804119 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -4.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -94.405593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.405593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.405593 (E_RNA) where: Base-Base interactions energy: -35.182 where: short stacking energy: -30.973 Base-Backbone interact. energy: -0.141 local terms energy: -59.082507 where: bonds (distance) C4'-P energy: -8.989 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -5.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -88.765058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.765058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.765058 (E_RNA) where: Base-Base interactions energy: -29.053 where: short stacking energy: -23.315 Base-Backbone interact. energy: -0.162 local terms energy: -59.550562 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: 5.098 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: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -330.636684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.636684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.636684 (E_RNA) where: Base-Base interactions energy: -223.797 where: short stacking energy: -105.119 Base-Backbone interact. energy: -1.776 local terms energy: -105.064497 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -30.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -322.972961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.972961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.972961 (E_RNA) where: Base-Base interactions energy: -217.708 where: short stacking energy: -101.268 Base-Backbone interact. energy: -0.008 local terms energy: -105.257844 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -29.394 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: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -288.370315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.370315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.370315 (E_RNA) where: Base-Base interactions energy: -193.112 where: short stacking energy: -84.431 Base-Backbone interact. energy: -0.132 local terms energy: -95.126471 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -11.632 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: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -312.487888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.487888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.487888 (E_RNA) where: Base-Base interactions energy: -214.628 where: short stacking energy: -99.296 Base-Backbone interact. energy: -0.693 local terms energy: -97.166924 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -25.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -299.360100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.360100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.360100 (E_RNA) where: Base-Base interactions energy: -204.136 where: short stacking energy: -83.522 Base-Backbone interact. energy: -0.004 local terms energy: -95.219980 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -25.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -266.479554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.479554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.479554 (E_RNA) where: Base-Base interactions energy: -188.318 where: short stacking energy: -76.353 Base-Backbone interact. energy: -0.119 local terms energy: -78.042210 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -12.553 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -21.057 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: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -239.345132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.345132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.345132 (E_RNA) where: Base-Base interactions energy: -153.764 where: short stacking energy: -79.376 Base-Backbone interact. energy: -0.106 local terms energy: -85.474900 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -25.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -109.118139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.118139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.118139 (E_RNA) where: Base-Base interactions energy: -41.929 where: short stacking energy: -39.082 Base-Backbone interact. energy: -0.857 local terms energy: -66.332447 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -3.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -99.860841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.860841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.860841 (E_RNA) where: Base-Base interactions energy: -40.854 where: short stacking energy: -30.728 Base-Backbone interact. energy: -0.690 local terms energy: -58.316858 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -11.769 flat angles P-C4'-P energy: -11.603 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: 485 Temperature: 1.350000 Total energy: -95.171759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.171759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.171759 (E_RNA) where: Base-Base interactions energy: -32.776 where: short stacking energy: -32.776 Base-Backbone interact. energy: 0.272 local terms energy: -62.667811 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -10.029 flat angles P-C4'-P energy: -4.340 tors. eta vs tors. theta energy: -5.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -335.881007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.881007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.881007 (E_RNA) where: Base-Base interactions energy: -222.631 where: short stacking energy: -102.100 Base-Backbone interact. energy: -1.376 local terms energy: -111.873491 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -33.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -306.213850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.213850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.213850 (E_RNA) where: Base-Base interactions energy: -202.361 where: short stacking energy: -83.703 Base-Backbone interact. energy: -0.006 local terms energy: -103.846812 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -29.621 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: 486 Temperature: 1.000000 Total energy: -284.892297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.892297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.892297 (E_RNA) where: Base-Base interactions energy: -195.106 where: short stacking energy: -80.939 Base-Backbone interact. energy: -0.466 local terms energy: -89.320547 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -20.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -308.296884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.296884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.296884 (E_RNA) where: Base-Base interactions energy: -206.771 where: short stacking energy: -96.691 Base-Backbone interact. energy: 0.835 local terms energy: -102.360257 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -29.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -297.050765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.050765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.050765 (E_RNA) where: Base-Base interactions energy: -201.492 where: short stacking energy: -93.491 Base-Backbone interact. energy: -0.729 local terms energy: -94.829534 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -26.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -274.101223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.101223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.101223 (E_RNA) where: Base-Base interactions energy: -183.361 where: short stacking energy: -70.000 Base-Backbone interact. energy: -0.118 local terms energy: -90.622041 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -226.343569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.343569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.343569 (E_RNA) where: Base-Base interactions energy: -150.139 where: short stacking energy: -60.721 Base-Backbone interact. energy: -1.165 local terms energy: -75.039736 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -10.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -119.210299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.210299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.210299 (E_RNA) where: Base-Base interactions energy: -44.162 where: short stacking energy: -44.162 Base-Backbone interact. energy: 0.244 local terms energy: -75.292450 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -8.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -94.401930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.401930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.401930 (E_RNA) where: Base-Base interactions energy: -29.169 where: short stacking energy: -24.714 Base-Backbone interact. energy: -0.288 local terms energy: -64.945578 where: bonds (distance) C4'-P energy: -10.791 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -2.812 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: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -92.505604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.505604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.505604 (E_RNA) where: Base-Base interactions energy: -30.145 where: short stacking energy: -12.378 Base-Backbone interact. energy: 0.037 local terms energy: -62.397611 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: 4.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -325.410658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.410658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.410658 (E_RNA) where: Base-Base interactions energy: -216.432 where: short stacking energy: -97.882 Base-Backbone interact. energy: -0.892 local terms energy: -108.086976 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -31.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -325.241890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.241890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.241890 (E_RNA) where: Base-Base interactions energy: -216.078 where: short stacking energy: -92.631 Base-Backbone interact. energy: -0.005 local terms energy: -109.158578 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -27.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -298.775501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.775501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.775501 (E_RNA) where: Base-Base interactions energy: -202.332 where: short stacking energy: -88.376 Base-Backbone interact. energy: -0.208 local terms energy: -96.234757 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -24.636 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: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -316.145214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.145214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.145214 (E_RNA) where: Base-Base interactions energy: -216.144 where: short stacking energy: -97.603 Base-Backbone interact. energy: -0.880 local terms energy: -99.122041 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -27.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -292.920261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.920261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.920261 (E_RNA) where: Base-Base interactions energy: -201.605 where: short stacking energy: -93.211 Base-Backbone interact. energy: -0.003 local terms energy: -91.312765 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -27.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -260.170004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.170004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.170004 (E_RNA) where: Base-Base interactions energy: -170.943 where: short stacking energy: -67.013 Base-Backbone interact. energy: -0.082 local terms energy: -89.145606 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -26.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -220.865264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.865264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.865264 (E_RNA) where: Base-Base interactions energy: -137.508 where: short stacking energy: -63.033 Base-Backbone interact. energy: -1.051 local terms energy: -82.306143 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -15.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -114.115308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.115308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.115308 (E_RNA) where: Base-Base interactions energy: -48.966 where: short stacking energy: -47.407 Base-Backbone interact. energy: -0.562 local terms energy: -64.586855 where: bonds (distance) C4'-P energy: -10.495 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -8.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -95.795311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.795311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.795311 (E_RNA) where: Base-Base interactions energy: -39.528 where: short stacking energy: -37.156 Base-Backbone interact. energy: -0.161 local terms energy: -56.106922 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -1.809 tors. eta vs tors. theta energy: -4.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -107.624241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.624241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.624241 (E_RNA) where: Base-Base interactions energy: -49.197 where: short stacking energy: -41.014 Base-Backbone interact. energy: -0.008 local terms energy: -58.419205 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -10.516 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -3.565 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: 488 Temperature: 0.900000 Total energy: -318.689231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.689231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.689231 (E_RNA) where: Base-Base interactions energy: -218.869 where: short stacking energy: -103.921 Base-Backbone interact. energy: -0.406 local terms energy: -99.414282 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -320.366378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.366378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.366378 (E_RNA) where: Base-Base interactions energy: -217.029 where: short stacking energy: -95.808 Base-Backbone interact. energy: -0.223 local terms energy: -103.114469 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -30.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -315.027356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.027356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.027356 (E_RNA) where: Base-Base interactions energy: -219.199 where: short stacking energy: -100.469 Base-Backbone interact. energy: -0.577 local terms energy: -95.252080 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -28.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -283.434440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.434440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.434440 (E_RNA) where: Base-Base interactions energy: -192.484 where: short stacking energy: -79.687 Base-Backbone interact. energy: -0.109 local terms energy: -90.842023 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -23.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -305.430394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.430394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.430394 (E_RNA) where: Base-Base interactions energy: -204.588 where: short stacking energy: -90.489 Base-Backbone interact. energy: -0.369 local terms energy: -100.473225 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -27.340 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: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -267.943811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.943811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.943811 (E_RNA) where: Base-Base interactions energy: -178.999 where: short stacking energy: -82.353 Base-Backbone interact. energy: -0.139 local terms energy: -88.805558 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -27.023 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: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -230.031799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.031799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.031799 (E_RNA) where: Base-Base interactions energy: -141.014 where: short stacking energy: -54.354 Base-Backbone interact. energy: -0.301 local terms energy: -88.717440 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -15.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -151.296602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.296602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.296602 (E_RNA) where: Base-Base interactions energy: -87.789 where: short stacking energy: -35.032 Base-Backbone interact. energy: -0.748 local terms energy: -62.759495 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -11.690 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: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -106.830080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.830080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.830080 (E_RNA) where: Base-Base interactions energy: -40.795 where: short stacking energy: -39.686 Base-Backbone interact. energy: 1.546 local terms energy: -67.580305 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -0.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -89.959727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.959727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.959727 (E_RNA) where: Base-Base interactions energy: -40.986 where: short stacking energy: -40.488 Base-Backbone interact. energy: 0.597 local terms energy: -49.571324 where: bonds (distance) C4'-P energy: -8.537 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -14.072 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -3.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -325.178949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.178949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.178949 (E_RNA) where: Base-Base interactions energy: -215.458 where: short stacking energy: -99.554 Base-Backbone interact. energy: -0.250 local terms energy: -109.470812 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -30.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -322.315411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.315411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.315411 (E_RNA) where: Base-Base interactions energy: -222.908 where: short stacking energy: -101.929 Base-Backbone interact. energy: -0.000 local terms energy: -99.407260 where: bonds (distance) C4'-P energy: -12.063 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -29.705 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: 3, replica: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -313.954594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.954594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.954594 (E_RNA) where: Base-Base interactions energy: -221.186 where: short stacking energy: -101.842 Base-Backbone interact. energy: -0.103 local terms energy: -92.666104 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -31.115 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: 489 Temperature: 1.050000 Total energy: -295.457686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.457686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.457686 (E_RNA) where: Base-Base interactions energy: -197.376 where: short stacking energy: -88.439 Base-Backbone interact. energy: -0.023 local terms energy: -98.058318 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -26.535 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: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -291.096708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.096708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.096708 (E_RNA) where: Base-Base interactions energy: -203.495 where: short stacking energy: -84.467 Base-Backbone interact. energy: -1.032 local terms energy: -86.570571 where: bonds (distance) C4'-P energy: -9.788 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -28.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -264.791899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.791899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.791899 (E_RNA) where: Base-Base interactions energy: -184.468 where: short stacking energy: -74.370 Base-Backbone interact. energy: -0.393 local terms energy: -79.930340 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -19.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -241.327573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.327573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.327573 (E_RNA) where: Base-Base interactions energy: -164.630 where: short stacking energy: -61.323 Base-Backbone interact. energy: -0.169 local terms energy: -76.528447 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -16.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -122.530954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.530954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.530954 (E_RNA) where: Base-Base interactions energy: -48.827 where: short stacking energy: -40.187 Base-Backbone interact. energy: -0.019 local terms energy: -73.685660 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -7.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -115.183507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.183507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.183507 (E_RNA) where: Base-Base interactions energy: -60.517 where: short stacking energy: -30.962 Base-Backbone interact. energy: -0.210 local terms energy: -54.456099 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: 5.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -90.451458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.451458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.451458 (E_RNA) where: Base-Base interactions energy: -33.087 where: short stacking energy: -31.149 Base-Backbone interact. energy: -0.406 local terms energy: -56.958531 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -2.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -322.122248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.122248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.122248 (E_RNA) where: Base-Base interactions energy: -217.149 where: short stacking energy: -100.905 Base-Backbone interact. energy: -0.497 local terms energy: -104.476227 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -28.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -309.956001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.956001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.956001 (E_RNA) where: Base-Base interactions energy: -209.558 where: short stacking energy: -89.844 Base-Backbone interact. energy: -0.525 local terms energy: -99.872618 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -28.351 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: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -302.705831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.705831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.705831 (E_RNA) where: Base-Base interactions energy: -205.539 where: short stacking energy: -91.002 Base-Backbone interact. energy: -1.167 local terms energy: -95.999179 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -14.183 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: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -308.686106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.686106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.686106 (E_RNA) where: Base-Base interactions energy: -212.209 where: short stacking energy: -89.101 Base-Backbone interact. energy: -0.012 local terms energy: -96.465475 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -27.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -259.215083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.215083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.215083 (E_RNA) where: Base-Base interactions energy: -174.245 where: short stacking energy: -72.428 Base-Backbone interact. energy: -0.688 local terms energy: -84.282592 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -20.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -257.520179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.520179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.520179 (E_RNA) where: Base-Base interactions energy: -160.918 where: short stacking energy: -64.279 Base-Backbone interact. energy: -1.102 local terms energy: -95.500345 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -24.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -268.650799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.650799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.650799 (E_RNA) where: Base-Base interactions energy: -181.330 where: short stacking energy: -68.766 Base-Backbone interact. energy: -0.829 local terms energy: -86.492218 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -17.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -112.300393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.300393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.300393 (E_RNA) where: Base-Base interactions energy: -38.572 where: short stacking energy: -34.478 Base-Backbone interact. energy: -0.183 local terms energy: -73.545360 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -8.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -111.256492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.256492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.256492 (E_RNA) where: Base-Base interactions energy: -51.038 where: short stacking energy: -50.651 Base-Backbone interact. energy: -0.148 local terms energy: -60.070478 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -4.413 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -10.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -96.999549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.999549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.999549 (E_RNA) where: Base-Base interactions energy: -38.704 where: short stacking energy: -27.498 Base-Backbone interact. energy: 0.683 local terms energy: -58.978638 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: 1.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -317.065870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.065870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.065870 (E_RNA) where: Base-Base interactions energy: -211.656 where: short stacking energy: -90.153 Base-Backbone interact. energy: -0.478 local terms energy: -104.931809 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -28.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -312.989606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.989606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.989606 (E_RNA) where: Base-Base interactions energy: -209.792 where: short stacking energy: -97.194 Base-Backbone interact. energy: -0.160 local terms energy: -103.037828 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -27.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -310.717081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.717081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.717081 (E_RNA) where: Base-Base interactions energy: -205.723 where: short stacking energy: -96.890 Base-Backbone interact. energy: -0.269 local terms energy: -104.725016 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -28.860 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: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -279.925306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.925306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.925306 (E_RNA) where: Base-Base interactions energy: -188.918 where: short stacking energy: -80.224 Base-Backbone interact. energy: -0.262 local terms energy: -90.745593 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -20.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -303.585521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.585521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.585521 (E_RNA) where: Base-Base interactions energy: -212.319 where: short stacking energy: -97.928 Base-Backbone interact. energy: -0.857 local terms energy: -90.409492 where: bonds (distance) C4'-P energy: -11.644 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -28.273 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: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -265.764441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.764441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.764441 (E_RNA) where: Base-Base interactions energy: -176.266 where: short stacking energy: -70.546 Base-Backbone interact. energy: -0.206 local terms energy: -89.292123 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -275.336522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.336522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.336522 (E_RNA) where: Base-Base interactions energy: -185.098 where: short stacking energy: -75.321 Base-Backbone interact. energy: -0.056 local terms energy: -90.182165 where: bonds (distance) C4'-P energy: -12.298 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -25.450 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: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -114.604845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.604845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.604845 (E_RNA) where: Base-Base interactions energy: -44.796 where: short stacking energy: -40.957 Base-Backbone interact. energy: -0.118 local terms energy: -69.691317 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -11.218 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -7.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -102.749424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.749424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.749424 (E_RNA) where: Base-Base interactions energy: -40.828 where: short stacking energy: -33.582 Base-Backbone interact. energy: -0.030 local terms energy: -61.890914 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -5.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -100.450186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.450186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.450186 (E_RNA) where: Base-Base interactions energy: -33.932 where: short stacking energy: -31.667 Base-Backbone interact. energy: -0.191 local terms energy: -66.327742 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -12.938 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -0.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/SimRNA-6e728187_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -331.346497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.346497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.346497 (E_RNA) where: Base-Base interactions energy: -223.275 where: short stacking energy: -103.552 Base-Backbone interact. energy: -0.006 local terms energy: -108.065214 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -29.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -312.557496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.557496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.557496 (E_RNA) where: Base-Base interactions energy: -217.382 where: short stacking energy: -99.927 Base-Backbone interact. energy: -0.098 local terms energy: -95.078003 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -28.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -315.547664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.547664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.547664 (E_RNA) where: Base-Base interactions energy: -213.559 where: short stacking energy: -96.410 Base-Backbone interact. energy: -1.807 local terms energy: -100.181738 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -16.055 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: 4, replica: 4 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -287.683054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.683054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.683054 (E_RNA) where: Base-Base interactions energy: -191.127 where: short stacking energy: -87.001 Base-Backbone interact. energy: -0.416 local terms energy: -96.140285 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -24.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -292.062199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.062199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.062199 (E_RNA) where: Base-Base interactions energy: -201.608 where: short stacking energy: -97.517 Base-Backbone interact. energy: -0.659 local terms energy: -89.794714 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -27.978 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: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -262.385809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.385809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.385809 (E_RNA) where: Base-Base interactions energy: -171.792 where: short stacking energy: -77.353 Base-Backbone interact. energy: -0.041 local terms energy: -90.552687 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -256.103383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.103383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.103383 (E_RNA) where: Base-Base interactions energy: -170.634 where: short stacking energy: -77.240 Base-Backbone interact. energy: -0.020 local terms energy: -85.449804 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -20.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -110.354083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.354083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.354083 (E_RNA) where: Base-Base interactions energy: -47.170 where: short stacking energy: -31.497 Base-Backbone interact. energy: -0.580 local terms energy: -62.604092 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -5.934 tors. eta vs tors. theta energy: 1.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -122.149691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.149691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.149691 (E_RNA) where: Base-Base interactions energy: -63.905 where: short stacking energy: -32.926 Base-Backbone interact. energy: 0.162 local terms energy: -58.407317 where: bonds (distance) C4'-P energy: -11.911 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -12.094 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -3.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -97.799210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.799210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.799210 (E_RNA) where: Base-Base interactions energy: -27.662 where: short stacking energy: -24.233 Base-Backbone interact. energy: -0.439 local terms energy: -69.698890 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: 0.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -322.345109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.345109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.345109 (E_RNA) where: Base-Base interactions energy: -212.906 where: short stacking energy: -101.437 Base-Backbone interact. energy: -0.748 local terms energy: -108.690893 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -320.089170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.089170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.089170 (E_RNA) where: Base-Base interactions energy: -211.374 where: short stacking energy: -94.339 Base-Backbone interact. energy: -0.719 local terms energy: -107.996055 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -28.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -315.625281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.625281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.625281 (E_RNA) where: Base-Base interactions energy: -213.162 where: short stacking energy: -93.395 Base-Backbone interact. energy: -0.001 local terms energy: -102.461605 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -28.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -306.014655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.014655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.014655 (E_RNA) where: Base-Base interactions energy: -211.415 where: short stacking energy: -94.825 Base-Backbone interact. energy: -0.319 local terms energy: -94.280375 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -26.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -264.421204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.421204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.421204 (E_RNA) where: Base-Base interactions energy: -173.797 where: short stacking energy: -77.892 Base-Backbone interact. energy: -0.007 local terms energy: -90.617891 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -21.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -261.007909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.007909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.007909 (E_RNA) where: Base-Base interactions energy: -175.750 where: short stacking energy: -69.265 Base-Backbone interact. energy: -0.201 local terms energy: -85.056872 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -17.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -256.803836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.803836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.803836 (E_RNA) where: Base-Base interactions energy: -183.034 where: short stacking energy: -67.905 Base-Backbone interact. energy: -0.417 local terms energy: -73.352756 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -18.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -107.206088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.206088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.206088 (E_RNA) where: Base-Base interactions energy: -40.409 where: short stacking energy: -33.744 Base-Backbone interact. energy: -0.710 local terms energy: -66.087040 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: 2.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -101.359774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.359774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.359774 (E_RNA) where: Base-Base interactions energy: -43.958 where: short stacking energy: -30.584 Base-Backbone interact. energy: -0.398 local terms energy: -57.003271 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -2.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -118.025493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.025493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.025493 (E_RNA) where: Base-Base interactions energy: -58.813 where: short stacking energy: -30.484 Base-Backbone interact. energy: -0.569 local terms energy: -58.643366 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -3.710 tors. eta vs tors. theta energy: -9.119 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)