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/wtRNA-8442c6ad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wtRNA-8442c6ad/inputs/seq.fa: 1 curr_seq: _AGUAGUAACAAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUAGUAACAAG 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 12 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: 65 n_atoms_counter: 65 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 12.000000 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/wtRNA-8442c6ad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wtRNA-8442c6ad/inputs/seq.fa: 1 curr_seq: _AGUAGUAACAAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUAGUAACAAG 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 12 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: 65 n_atoms_counter: 65 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 12.000000 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/wtRNA-8442c6ad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wtRNA-8442c6ad/inputs/seq.fa: 1 curr_seq: _AGUAGUAACAAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUAGUAACAAG 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 12 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: 65 n_atoms_counter: 65 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 12.000000 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/wtRNA-8442c6ad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wtRNA-8442c6ad/inputs/seq.fa: 1 curr_seq: _AGUAGUAACAAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUAGUAACAAG 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 12 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: 65 n_atoms_counter: 65 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 12.000000 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/wtRNA-8442c6ad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wtRNA-8442c6ad/inputs/seq.fa: 1 curr_seq: _AGUAGUAACAAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUAGUAACAAG 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 12 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: 65 n_atoms_counter: 65 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 12.000000 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/wtRNA-8442c6ad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wtRNA-8442c6ad/inputs/seq.fa: 1 curr_seq: _AGUAGUAACAAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUAGUAACAAG 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 12 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: 65 n_atoms_counter: 65 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 12.000000 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/wtRNA-8442c6ad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wtRNA-8442c6ad/inputs/seq.fa: 1 curr_seq: _AGUAGUAACAAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUAGUAACAAG 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 12 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: 65 n_atoms_counter: 65 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 12.000000 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/wtRNA-8442c6ad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wtRNA-8442c6ad/inputs/seq.fa: 1 curr_seq: _AGUAGUAACAAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUAGUAACAAG 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 12 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: 65 n_atoms_counter: 65 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 12.000000 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/wtRNA-8442c6ad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wtRNA-8442c6ad/inputs/seq.fa: 1 curr_seq: _AGUAGUAACAAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUAGUAACAAG 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 12 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: 65 n_atoms_counter: 65 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 12.000000 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/wtRNA-8442c6ad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wtRNA-8442c6ad/inputs/seq.fa: 1 curr_seq: _AGUAGUAACAAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUAGUAACAAG 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 12 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: 65 n_atoms_counter: 65 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 12.000000 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: -42.824464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.824464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.824464 (E_RNA) where: Base-Base interactions energy: -0.143 where: short stacking energy: -0.143 Base-Backbone interact. energy: -0.000 local terms energy: -42.680999 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -42.824464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.824464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.824464 (E_RNA) where: Base-Base interactions energy: -0.143 where: short stacking energy: -0.143 Base-Backbone interact. energy: -0.000 local terms energy: -42.680999 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -42.824464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.824464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.824464 (E_RNA) where: Base-Base interactions energy: -0.143 where: short stacking energy: -0.143 Base-Backbone interact. energy: -0.000 local terms energy: -42.680999 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -0.502 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -42.824464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.824464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.824464 (E_RNA) where: Base-Base interactions energy: -0.143 where: short stacking energy: -0.143 Base-Backbone interact. energy: -0.000 local terms energy: -42.680999 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -42.824464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.824464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.824464 (E_RNA) where: Base-Base interactions energy: -0.143 where: short stacking energy: -0.143 Base-Backbone interact. energy: -0.000 local terms energy: -42.680999 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -42.824464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.824464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.824464 (E_RNA) where: Base-Base interactions energy: -0.143 where: short stacking energy: -0.143 Base-Backbone interact. energy: -0.000 local terms energy: -42.680999 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -42.824464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.824464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.824464 (E_RNA) where: Base-Base interactions energy: -0.143 where: short stacking energy: -0.143 Base-Backbone interact. energy: -0.000 local terms energy: -42.680999 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -0.502 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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -42.824464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.824464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.824464 (E_RNA) where: Base-Base interactions energy: -0.143 where: short stacking energy: -0.143 Base-Backbone interact. energy: -0.000 local terms energy: -42.680999 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -42.824464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.824464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.824464 (E_RNA) where: Base-Base interactions energy: -0.143 where: short stacking energy: -0.143 Base-Backbone interact. energy: -0.000 local terms energy: -42.680999 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -42.824464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.824464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.824464 (E_RNA) where: Base-Base interactions energy: -0.143 where: short stacking energy: -0.143 Base-Backbone interact. energy: -0.000 local terms energy: -42.680999 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -0.502 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: 2 Temperature: 0.900000 Total energy: -85.556551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.556551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.556551 (E_RNA) where: Base-Base interactions energy: -45.116 where: short stacking energy: -29.920 Base-Backbone interact. energy: -0.062 local terms energy: -40.377853 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -9.668 flat angles C4'-P-C4' energy: -9.261 flat angles P-C4'-P energy: -4.592 tors. eta vs tors. theta energy: -6.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -83.291749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.291749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.291749 (E_RNA) where: Base-Base interactions energy: -36.801 where: short stacking energy: -35.167 Base-Backbone interact. energy: -0.000 local terms energy: -46.490515 where: bonds (distance) C4'-P energy: -10.554 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -8.607 flat angles P-C4'-P energy: -5.763 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -71.698511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.698511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.698511 (E_RNA) where: Base-Base interactions energy: -31.987 where: short stacking energy: -22.268 Base-Backbone interact. energy: -1.122 local terms energy: -38.589297 where: bonds (distance) C4'-P energy: -10.517 bonds (distance) P-C4' energy: -10.057 flat angles C4'-P-C4' energy: -8.746 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: -2.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -91.897788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.897788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.897788 (E_RNA) where: Base-Base interactions energy: -51.451 where: short stacking energy: -27.050 Base-Backbone interact. energy: -0.736 local terms energy: -39.711280 where: bonds (distance) C4'-P energy: -6.857 bonds (distance) P-C4' energy: -9.386 flat angles C4'-P-C4' energy: -9.227 flat angles P-C4'-P energy: -5.168 tors. eta vs tors. theta energy: -9.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -69.543351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.543351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.543351 (E_RNA) where: Base-Base interactions energy: -32.134 where: short stacking energy: -27.478 Base-Backbone interact. energy: -0.049 local terms energy: -37.360169 where: bonds (distance) C4'-P energy: -7.797 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.864 flat angles P-C4'-P energy: -4.178 tors. eta vs tors. theta energy: -8.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -65.218066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.218066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.218066 (E_RNA) where: Base-Base interactions energy: -29.605 where: short stacking energy: -21.373 Base-Backbone interact. energy: -0.006 local terms energy: -35.606719 where: bonds (distance) C4'-P energy: -7.408 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -9.222 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: -3.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -59.109275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.109275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.109275 (E_RNA) where: Base-Base interactions energy: -27.222 where: short stacking energy: -16.917 Base-Backbone interact. energy: -0.004 local terms energy: -31.883248 where: bonds (distance) C4'-P energy: -6.459 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -8.462 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -0.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -60.259004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.259004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.259004 (E_RNA) where: Base-Base interactions energy: -25.934 where: short stacking energy: -24.884 Base-Backbone interact. energy: -0.000 local terms energy: -34.324715 where: bonds (distance) C4'-P energy: -8.492 bonds (distance) P-C4' energy: -9.079 flat angles C4'-P-C4' energy: -6.059 flat angles P-C4'-P energy: -5.075 tors. eta vs tors. theta energy: -5.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -47.791051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.791051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.791051 (E_RNA) where: Base-Base interactions energy: -19.979 where: short stacking energy: -14.778 Base-Backbone interact. energy: -0.092 local terms energy: -27.719772 where: bonds (distance) C4'-P energy: -9.528 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -3.825 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: 0.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -51.105805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.105805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.105805 (E_RNA) where: Base-Base interactions energy: -20.474 where: short stacking energy: -20.474 Base-Backbone interact. energy: -0.088 local terms energy: -30.543797 where: bonds (distance) C4'-P energy: -9.779 bonds (distance) P-C4' energy: -8.408 flat angles C4'-P-C4' energy: -5.830 flat angles P-C4'-P energy: -3.493 tors. eta vs tors. theta energy: -3.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -98.271970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.271970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.271970 (E_RNA) where: Base-Base interactions energy: -71.206 where: short stacking energy: -23.703 Base-Backbone interact. energy: 2.988 local terms energy: -30.053352 where: bonds (distance) C4'-P energy: -6.740 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -3.286 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -3.380 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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -85.442019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.442019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.442019 (E_RNA) where: Base-Base interactions energy: -46.534 where: short stacking energy: -24.604 Base-Backbone interact. energy: -0.002 local terms energy: -38.906032 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -7.760 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -3.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -78.017524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.017524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.017524 (E_RNA) where: Base-Base interactions energy: -33.404 where: short stacking energy: -33.404 Base-Backbone interact. energy: -0.000 local terms energy: -44.613185 where: bonds (distance) C4'-P energy: -10.686 bonds (distance) P-C4' energy: -8.533 flat angles C4'-P-C4' energy: -9.920 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -8.862 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -67.952750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.952750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.952750 (E_RNA) where: Base-Base interactions energy: -26.839 where: short stacking energy: -23.707 Base-Backbone interact. energy: -1.686 local terms energy: -39.428191 where: bonds (distance) C4'-P energy: -8.997 bonds (distance) P-C4' energy: -10.386 flat angles C4'-P-C4' energy: -8.994 flat angles P-C4'-P energy: -7.440 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: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -66.947511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.947511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.947511 (E_RNA) where: Base-Base interactions energy: -27.729 where: short stacking energy: -27.729 Base-Backbone interact. energy: -0.008 local terms energy: -39.210992 where: bonds (distance) C4'-P energy: -8.024 bonds (distance) P-C4' energy: -8.886 flat angles C4'-P-C4' energy: -8.610 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: -7.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -63.544131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.544131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.544131 (E_RNA) where: Base-Base interactions energy: -26.305 where: short stacking energy: -26.305 Base-Backbone interact. energy: -0.012 local terms energy: -37.227061 where: bonds (distance) C4'-P energy: -7.959 bonds (distance) P-C4' energy: -9.665 flat angles C4'-P-C4' energy: -7.360 flat angles P-C4'-P energy: -3.695 tors. eta vs tors. theta energy: -8.547 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -49.951089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.951089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.951089 (E_RNA) where: Base-Base interactions energy: -21.429 where: short stacking energy: -21.429 Base-Backbone interact. energy: 0.498 local terms energy: -29.020363 where: bonds (distance) C4'-P energy: -6.551 bonds (distance) P-C4' energy: -9.284 flat angles C4'-P-C4' energy: -6.349 flat angles P-C4'-P energy: -1.841 tors. eta vs tors. theta energy: -4.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -54.552582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.552582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.552582 (E_RNA) where: Base-Base interactions energy: -22.274 where: short stacking energy: -21.144 Base-Backbone interact. energy: -0.039 local terms energy: -32.239551 where: bonds (distance) C4'-P energy: -8.214 bonds (distance) P-C4' energy: -8.368 flat angles C4'-P-C4' energy: -8.080 flat angles P-C4'-P energy: -3.843 tors. eta vs tors. theta energy: -3.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -54.574572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.574572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.574572 (E_RNA) where: Base-Base interactions energy: -21.542 where: short stacking energy: -21.542 Base-Backbone interact. energy: -0.000 local terms energy: -33.032333 where: bonds (distance) C4'-P energy: -6.687 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -6.368 flat angles P-C4'-P energy: 0.620 tors. eta vs tors. theta energy: -9.943 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -49.037426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.037426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.037426 (E_RNA) where: Base-Base interactions energy: -18.902 where: short stacking energy: -18.902 Base-Backbone interact. energy: -0.014 local terms energy: -30.121871 where: bonds (distance) C4'-P energy: -7.627 bonds (distance) P-C4' energy: -7.160 flat angles C4'-P-C4' energy: -7.067 flat angles P-C4'-P energy: -5.896 tors. eta vs tors. theta energy: -2.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -94.373545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.373545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.373545 (E_RNA) where: Base-Base interactions energy: -56.872 where: short stacking energy: -36.129 Base-Backbone interact. energy: -0.001 local terms energy: -37.500421 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -4.804 flat angles P-C4'-P energy: -6.080 tors. eta vs tors. theta energy: -6.444 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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -75.689338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.689338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.689338 (E_RNA) where: Base-Base interactions energy: -41.835 where: short stacking energy: -27.446 Base-Backbone interact. energy: -0.055 local terms energy: -33.799306 where: bonds (distance) C4'-P energy: -6.352 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -7.079 flat angles P-C4'-P energy: -5.697 tors. eta vs tors. theta energy: -5.795 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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -105.369536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.369536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.369536 (E_RNA) where: Base-Base interactions energy: -65.075 where: short stacking energy: -20.210 Base-Backbone interact. energy: -0.020 local terms energy: -40.274928 where: bonds (distance) C4'-P energy: -6.691 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -10.510 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -4.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -73.108354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.108354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.108354 (E_RNA) where: Base-Base interactions energy: -36.232 where: short stacking energy: -28.194 Base-Backbone interact. energy: -0.101 local terms energy: -36.775479 where: bonds (distance) C4'-P energy: -9.180 bonds (distance) P-C4' energy: -8.163 flat angles C4'-P-C4' energy: -8.684 flat angles P-C4'-P energy: -1.383 tors. eta vs tors. theta energy: -9.366 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: 4 Temperature: 1.100000 Total energy: -60.684106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.684106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.684106 (E_RNA) where: Base-Base interactions energy: -26.056 where: short stacking energy: -26.056 Base-Backbone interact. energy: -0.140 local terms energy: -34.488040 where: bonds (distance) C4'-P energy: -4.253 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -10.157 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -4.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -57.561256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.561256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.561256 (E_RNA) where: Base-Base interactions energy: -27.571 where: short stacking energy: -21.199 Base-Backbone interact. energy: -0.530 local terms energy: -29.459876 where: bonds (distance) C4'-P energy: -8.331 bonds (distance) P-C4' energy: -8.884 flat angles C4'-P-C4' energy: -8.088 flat angles P-C4'-P energy: -3.161 tors. eta vs tors. theta energy: -0.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -60.127938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.127938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.127938 (E_RNA) where: Base-Base interactions energy: -23.110 where: short stacking energy: -15.433 Base-Backbone interact. energy: -0.003 local terms energy: -37.014109 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -9.069 flat angles C4'-P-C4' energy: -8.565 flat angles P-C4'-P energy: -4.851 tors. eta vs tors. theta energy: -5.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -68.380452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.380452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.380452 (E_RNA) where: Base-Base interactions energy: -41.079 where: short stacking energy: -10.778 Base-Backbone interact. energy: -0.005 local terms energy: -27.295898 where: bonds (distance) C4'-P energy: -5.412 bonds (distance) P-C4' energy: -9.046 flat angles C4'-P-C4' energy: -5.650 flat angles P-C4'-P energy: -3.821 tors. eta vs tors. theta energy: -3.367 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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -47.831154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.831154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.831154 (E_RNA) where: Base-Base interactions energy: -15.562 where: short stacking energy: -15.562 Base-Backbone interact. energy: -0.190 local terms energy: -32.079609 where: bonds (distance) C4'-P energy: -9.030 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.852 flat angles P-C4'-P energy: -3.162 tors. eta vs tors. theta energy: -3.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -46.314766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.314766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.314766 (E_RNA) where: Base-Base interactions energy: -15.992 where: short stacking energy: -15.992 Base-Backbone interact. energy: 0.470 local terms energy: -30.792740 where: bonds (distance) C4'-P energy: -9.080 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -4.268 flat angles P-C4'-P energy: -5.141 tors. eta vs tors. theta energy: -2.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -78.196277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.196277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.196277 (E_RNA) where: Base-Base interactions energy: -32.677 where: short stacking energy: -32.677 Base-Backbone interact. energy: -0.001 local terms energy: -45.518256 where: bonds (distance) C4'-P energy: -10.061 bonds (distance) P-C4' energy: -9.305 flat angles C4'-P-C4' energy: -9.347 flat angles P-C4'-P energy: -7.952 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: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -97.672620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.672620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.672620 (E_RNA) where: Base-Base interactions energy: -56.896 where: short stacking energy: -26.324 Base-Backbone interact. energy: -0.108 local terms energy: -40.668484 where: bonds (distance) C4'-P energy: -8.103 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -8.433 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -5.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -66.723553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.723553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.723553 (E_RNA) where: Base-Base interactions energy: -25.750 where: short stacking energy: -25.142 Base-Backbone interact. energy: -0.281 local terms energy: -40.693222 where: bonds (distance) C4'-P energy: -10.616 bonds (distance) P-C4' energy: -7.895 flat angles C4'-P-C4' energy: -10.770 flat angles P-C4'-P energy: -5.877 tors. eta vs tors. theta energy: -5.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -74.055727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.055727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.055727 (E_RNA) where: Base-Base interactions energy: -34.379 where: short stacking energy: -32.262 Base-Backbone interact. energy: -0.000 local terms energy: -39.676654 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -6.763 flat angles C4'-P-C4' energy: -8.730 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: -9.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -64.696996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.696996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.696996 (E_RNA) where: Base-Base interactions energy: -32.820 where: short stacking energy: -15.117 Base-Backbone interact. energy: -0.280 local terms energy: -31.596967 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -7.080 flat angles P-C4'-P energy: -6.775 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: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -63.626795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.626795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.626795 (E_RNA) where: Base-Base interactions energy: -31.168 where: short stacking energy: -29.435 Base-Backbone interact. energy: -0.006 local terms energy: -32.453081 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -5.352 flat angles P-C4'-P energy: -4.766 tors. eta vs tors. theta energy: -5.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -58.351674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.351674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.351674 (E_RNA) where: Base-Base interactions energy: -20.650 where: short stacking energy: -15.718 Base-Backbone interact. energy: -0.002 local terms energy: -37.699783 where: bonds (distance) C4'-P energy: -8.409 bonds (distance) P-C4' energy: -9.696 flat angles C4'-P-C4' energy: -7.951 flat angles P-C4'-P energy: -5.846 tors. eta vs tors. theta energy: -5.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -57.898833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.898833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.898833 (E_RNA) where: Base-Base interactions energy: -18.956 where: short stacking energy: -17.570 Base-Backbone interact. energy: -0.001 local terms energy: -38.942291 where: bonds (distance) C4'-P energy: -8.857 bonds (distance) P-C4' energy: -8.460 flat angles C4'-P-C4' energy: -10.279 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -4.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -49.332203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.332203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.332203 (E_RNA) where: Base-Base interactions energy: -20.028 where: short stacking energy: -19.219 Base-Backbone interact. energy: -0.006 local terms energy: -29.299116 where: bonds (distance) C4'-P energy: -6.381 bonds (distance) P-C4' energy: -6.764 flat angles C4'-P-C4' energy: -7.847 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -2.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -47.181360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.181360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.181360 (E_RNA) where: Base-Base interactions energy: -13.159 where: short stacking energy: -8.469 Base-Backbone interact. energy: -0.008 local terms energy: -34.015029 where: bonds (distance) C4'-P energy: -7.557 bonds (distance) P-C4' energy: -9.717 flat angles C4'-P-C4' energy: -8.185 flat angles P-C4'-P energy: -3.846 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: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -97.494108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.494108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.494108 (E_RNA) where: Base-Base interactions energy: -56.438 where: short stacking energy: -24.799 Base-Backbone interact. energy: -0.105 local terms energy: -40.951534 where: bonds (distance) C4'-P energy: -7.044 bonds (distance) P-C4' energy: -11.138 flat angles C4'-P-C4' energy: -8.108 flat angles P-C4'-P energy: -6.222 tors. eta vs tors. theta energy: -8.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -80.312504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.312504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.312504 (E_RNA) where: Base-Base interactions energy: -41.759 where: short stacking energy: -33.081 Base-Backbone interact. energy: -0.001 local terms energy: -38.552622 where: bonds (distance) C4'-P energy: -9.457 bonds (distance) P-C4' energy: -6.886 flat angles C4'-P-C4' energy: -7.498 flat angles P-C4'-P energy: -6.691 tors. eta vs tors. theta energy: -8.020 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: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -71.137075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.137075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.137075 (E_RNA) where: Base-Base interactions energy: -29.653 where: short stacking energy: -29.653 Base-Backbone interact. energy: -0.002 local terms energy: -41.481722 where: bonds (distance) C4'-P energy: -7.363 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -9.883 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: -6.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -65.602784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.602784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.602784 (E_RNA) where: Base-Base interactions energy: -26.217 where: short stacking energy: -26.133 Base-Backbone interact. energy: -0.245 local terms energy: -39.141255 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -6.840 flat angles C4'-P-C4' energy: -9.848 flat angles P-C4'-P energy: -3.419 tors. eta vs tors. theta energy: -9.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -69.503847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.503847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.503847 (E_RNA) where: Base-Base interactions energy: -30.324 where: short stacking energy: -19.044 Base-Backbone interact. energy: 0.872 local terms energy: -40.052376 where: bonds (distance) C4'-P energy: -7.283 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -6.883 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: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -54.903101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.903101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.903101 (E_RNA) where: Base-Base interactions energy: -17.730 where: short stacking energy: -17.275 Base-Backbone interact. energy: -0.187 local terms energy: -36.986350 where: bonds (distance) C4'-P energy: -7.088 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -9.282 flat angles P-C4'-P energy: -6.571 tors. eta vs tors. theta energy: -4.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -49.767025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.767025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.767025 (E_RNA) where: Base-Base interactions energy: -16.329 where: short stacking energy: -16.329 Base-Backbone interact. energy: -0.137 local terms energy: -33.300713 where: bonds (distance) C4'-P energy: -6.377 bonds (distance) P-C4' energy: -10.585 flat angles C4'-P-C4' energy: -9.187 flat angles P-C4'-P energy: -6.219 tors. eta vs tors. theta energy: -0.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -54.453779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.453779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.453779 (E_RNA) where: Base-Base interactions energy: -19.541 where: short stacking energy: -17.725 Base-Backbone interact. energy: -0.031 local terms energy: -34.881739 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -9.479 flat angles P-C4'-P energy: -4.164 tors. eta vs tors. theta energy: -0.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -51.904717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.904717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.904717 (E_RNA) where: Base-Base interactions energy: -23.009 where: short stacking energy: -15.883 Base-Backbone interact. energy: 0.578 local terms energy: -29.473280 where: bonds (distance) C4'-P energy: -7.019 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -6.815 flat angles P-C4'-P energy: -4.528 tors. eta vs tors. theta energy: -2.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -58.543522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.543522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.543522 (E_RNA) where: Base-Base interactions energy: -26.445 where: short stacking energy: -22.814 Base-Backbone interact. energy: -0.011 local terms energy: -32.087017 where: bonds (distance) C4'-P energy: -6.550 bonds (distance) P-C4' energy: -8.174 flat angles C4'-P-C4' energy: -8.864 flat angles P-C4'-P energy: -4.522 tors. eta vs tors. theta energy: -3.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -101.178006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.178006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.178006 (E_RNA) where: Base-Base interactions energy: -60.321 where: short stacking energy: -23.267 Base-Backbone interact. energy: -0.389 local terms energy: -40.468631 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -9.757 flat angles C4'-P-C4' energy: -9.897 flat angles P-C4'-P energy: -6.557 tors. eta vs tors. theta energy: -4.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -85.619645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.619645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.619645 (E_RNA) where: Base-Base interactions energy: -42.440 where: short stacking energy: -18.320 Base-Backbone interact. energy: -0.004 local terms energy: -43.175921 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -9.042 flat angles C4'-P-C4' energy: -9.248 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -5.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -73.422093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.422093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.422093 (E_RNA) where: Base-Base interactions energy: -37.553 where: short stacking energy: -18.298 Base-Backbone interact. energy: -0.110 local terms energy: -35.758789 where: bonds (distance) C4'-P energy: -10.492 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -6.645 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: -1.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -71.185304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.185304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.185304 (E_RNA) where: Base-Base interactions energy: -27.292 where: short stacking energy: -27.292 Base-Backbone interact. energy: -0.865 local terms energy: -43.027999 where: bonds (distance) C4'-P energy: -7.399 bonds (distance) P-C4' energy: -11.336 flat angles C4'-P-C4' energy: -8.122 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -9.370 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: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -66.936379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.936379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.936379 (E_RNA) where: Base-Base interactions energy: -32.364 where: short stacking energy: -20.442 Base-Backbone interact. energy: -0.111 local terms energy: -34.461651 where: bonds (distance) C4'-P energy: -7.818 bonds (distance) P-C4' energy: -10.585 flat angles C4'-P-C4' energy: -8.739 flat angles P-C4'-P energy: -2.166 tors. eta vs tors. theta energy: -5.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -51.804855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.804855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.804855 (E_RNA) where: Base-Base interactions energy: -23.971 where: short stacking energy: -23.971 Base-Backbone interact. energy: -0.599 local terms energy: -27.234109 where: bonds (distance) C4'-P energy: -5.196 bonds (distance) P-C4' energy: -5.944 flat angles C4'-P-C4' energy: -8.034 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: -3.046 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: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -71.357694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.357694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.357694 (E_RNA) where: Base-Base interactions energy: -39.671 where: short stacking energy: -26.825 Base-Backbone interact. energy: -0.001 local terms energy: -31.685523 where: bonds (distance) C4'-P energy: -8.062 bonds (distance) P-C4' energy: -9.500 flat angles C4'-P-C4' energy: -2.495 flat angles P-C4'-P energy: -5.202 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: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -59.046674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.046674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.046674 (E_RNA) where: Base-Base interactions energy: -25.036 where: short stacking energy: -20.912 Base-Backbone interact. energy: 0.711 local terms energy: -34.721971 where: bonds (distance) C4'-P energy: -8.960 bonds (distance) P-C4' energy: -9.245 flat angles C4'-P-C4' energy: -9.429 flat angles P-C4'-P energy: -4.794 tors. eta vs tors. theta energy: -2.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -48.047362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.047362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.047362 (E_RNA) where: Base-Base interactions energy: -20.318 where: short stacking energy: -20.318 Base-Backbone interact. energy: -0.434 local terms energy: -27.294904 where: bonds (distance) C4'-P energy: -5.933 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -8.613 flat angles P-C4'-P energy: -3.549 tors. eta vs tors. theta energy: 1.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -53.008718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.008718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.008718 (E_RNA) where: Base-Base interactions energy: -23.346 where: short stacking energy: -7.476 Base-Backbone interact. energy: -0.161 local terms energy: -29.501460 where: bonds (distance) C4'-P energy: -9.033 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -6.145 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: 1.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -103.951172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.951172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.951172 (E_RNA) where: Base-Base interactions energy: -62.344 where: short stacking energy: -29.490 Base-Backbone interact. energy: -0.065 local terms energy: -41.542218 where: bonds (distance) C4'-P energy: -8.935 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -8.744 flat angles P-C4'-P energy: -3.287 tors. eta vs tors. theta energy: -9.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -106.127642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.127642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.127642 (E_RNA) where: Base-Base interactions energy: -70.886 where: short stacking energy: -29.485 Base-Backbone interact. energy: 1.050 local terms energy: -36.292025 where: bonds (distance) C4'-P energy: -5.681 bonds (distance) P-C4' energy: -9.905 flat angles C4'-P-C4' energy: -10.023 flat angles P-C4'-P energy: -5.732 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: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -78.329126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.329126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.329126 (E_RNA) where: Base-Base interactions energy: -35.129 where: short stacking energy: -33.983 Base-Backbone interact. energy: -0.000 local terms energy: -43.199739 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -9.538 flat angles C4'-P-C4' energy: -8.218 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -8.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -67.794008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.794008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.794008 (E_RNA) where: Base-Base interactions energy: -29.293 where: short stacking energy: -26.672 Base-Backbone interact. energy: -0.050 local terms energy: -38.451611 where: bonds (distance) C4'-P energy: -8.128 bonds (distance) P-C4' energy: -8.686 flat angles C4'-P-C4' energy: -9.368 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -4.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -54.905447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.905447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.905447 (E_RNA) where: Base-Base interactions energy: -24.313 where: short stacking energy: -24.313 Base-Backbone interact. energy: -0.001 local terms energy: -30.591023 where: bonds (distance) C4'-P energy: -9.528 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: 0.698 flat angles P-C4'-P energy: -6.569 tors. eta vs tors. theta energy: -5.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -53.779759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.779759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.779759 (E_RNA) where: Base-Base interactions energy: -20.418 where: short stacking energy: -20.361 Base-Backbone interact. energy: -0.188 local terms energy: -33.173272 where: bonds (distance) C4'-P energy: -6.451 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -9.698 flat angles P-C4'-P energy: -6.869 tors. eta vs tors. theta energy: 0.504 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: 8 Temperature: 1.200000 Total energy: -75.216800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.216800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.216800 (E_RNA) where: Base-Base interactions energy: -51.361 where: short stacking energy: -22.425 Base-Backbone interact. energy: -0.103 local terms energy: -23.752306 where: bonds (distance) C4'-P energy: -5.611 bonds (distance) P-C4' energy: -8.457 flat angles C4'-P-C4' energy: -2.390 flat angles P-C4'-P energy: -4.165 tors. eta vs tors. theta energy: -3.130 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: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -68.370402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.370402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.370402 (E_RNA) where: Base-Base interactions energy: -29.566 where: short stacking energy: -29.566 Base-Backbone interact. energy: -0.025 local terms energy: -38.779096 where: bonds (distance) C4'-P energy: -10.036 bonds (distance) P-C4' energy: -6.731 flat angles C4'-P-C4' energy: -8.629 flat angles P-C4'-P energy: -5.707 tors. eta vs tors. theta energy: -7.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -46.861455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.861455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.861455 (E_RNA) where: Base-Base interactions energy: -16.164 where: short stacking energy: -16.164 Base-Backbone interact. energy: -0.002 local terms energy: -30.694935 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -9.939 flat angles P-C4'-P energy: -1.861 tors. eta vs tors. theta energy: -0.351 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: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -56.883040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.883040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.883040 (E_RNA) where: Base-Base interactions energy: -19.882 where: short stacking energy: -19.882 Base-Backbone interact. energy: -0.038 local terms energy: -36.963398 where: bonds (distance) C4'-P energy: -8.426 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -8.443 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: -2.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -102.390012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.390012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.390012 (E_RNA) where: Base-Base interactions energy: -60.200 where: short stacking energy: -29.496 Base-Backbone interact. energy: -0.527 local terms energy: -41.663505 where: bonds (distance) C4'-P energy: -9.002 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -6.584 flat angles P-C4'-P energy: -6.573 tors. eta vs tors. theta energy: -8.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -99.460469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.460469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.460469 (E_RNA) where: Base-Base interactions energy: -64.333 where: short stacking energy: -29.856 Base-Backbone interact. energy: -0.136 local terms energy: -34.991640 where: bonds (distance) C4'-P energy: -9.895 bonds (distance) P-C4' energy: -7.443 flat angles C4'-P-C4' energy: -9.915 flat angles P-C4'-P energy: -3.961 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: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -69.563999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.563999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.563999 (E_RNA) where: Base-Base interactions energy: -25.774 where: short stacking energy: -25.774 Base-Backbone interact. energy: -0.000 local terms energy: -43.790159 where: bonds (distance) C4'-P energy: -8.276 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -10.515 flat angles P-C4'-P energy: -4.876 tors. eta vs tors. theta energy: -9.488 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: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -74.317386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.317386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.317386 (E_RNA) where: Base-Base interactions energy: -33.373 where: short stacking energy: -32.091 Base-Backbone interact. energy: -0.043 local terms energy: -40.901376 where: bonds (distance) C4'-P energy: -9.536 bonds (distance) P-C4' energy: -9.500 flat angles C4'-P-C4' energy: -9.924 flat angles P-C4'-P energy: -4.064 tors. eta vs tors. theta energy: -7.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -60.283621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.283621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.283621 (E_RNA) where: Base-Base interactions energy: -26.018 where: short stacking energy: -24.436 Base-Backbone interact. energy: 0.219 local terms energy: -34.485150 where: bonds (distance) C4'-P energy: -9.386 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -6.595 flat angles P-C4'-P energy: -6.550 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: 6, replica: 2 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -75.371607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.371607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.371607 (E_RNA) where: Base-Base interactions energy: -39.070 where: short stacking energy: -21.548 Base-Backbone interact. energy: -0.024 local terms energy: -36.277741 where: bonds (distance) C4'-P energy: -8.932 bonds (distance) P-C4' energy: -9.545 flat angles C4'-P-C4' energy: -7.048 flat angles P-C4'-P energy: -4.038 tors. eta vs tors. theta energy: -6.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -56.274934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.274934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.274934 (E_RNA) where: Base-Base interactions energy: -21.085 where: short stacking energy: -20.148 Base-Backbone interact. energy: -0.133 local terms energy: -35.056865 where: bonds (distance) C4'-P energy: -9.386 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -8.693 flat angles P-C4'-P energy: -6.003 tors. eta vs tors. theta energy: -2.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -55.922629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.922629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.922629 (E_RNA) where: Base-Base interactions energy: -17.771 where: short stacking energy: -17.254 Base-Backbone interact. energy: 0.049 local terms energy: -38.200303 where: bonds (distance) C4'-P energy: -10.011 bonds (distance) P-C4' energy: -9.781 flat angles C4'-P-C4' energy: -7.789 flat angles P-C4'-P energy: -6.563 tors. eta vs tors. theta energy: -4.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -75.045269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.045269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.045269 (E_RNA) where: Base-Base interactions energy: -41.839 where: short stacking energy: -22.108 Base-Backbone interact. energy: 0.205 local terms energy: -33.411538 where: bonds (distance) C4'-P energy: -8.728 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -6.880 flat angles P-C4'-P energy: -3.433 tors. eta vs tors. theta energy: -6.244 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: 9 Temperature: 1.350000 Total energy: -48.851643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.851643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.851643 (E_RNA) where: Base-Base interactions energy: -16.160 where: short stacking energy: -14.999 Base-Backbone interact. energy: -0.017 local terms energy: -32.674651 where: bonds (distance) C4'-P energy: -8.420 bonds (distance) P-C4' energy: -8.841 flat angles C4'-P-C4' energy: -6.841 flat angles P-C4'-P energy: -3.216 tors. eta vs tors. theta energy: -5.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -110.437630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.437630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.437630 (E_RNA) where: Base-Base interactions energy: -63.659 where: short stacking energy: -32.398 Base-Backbone interact. energy: -1.297 local terms energy: -45.480797 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -8.325 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -7.792 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: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -100.859511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.859511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.859511 (E_RNA) where: Base-Base interactions energy: -60.164 where: short stacking energy: -29.378 Base-Backbone interact. energy: -0.367 local terms energy: -40.328327 where: bonds (distance) C4'-P energy: -6.579 bonds (distance) P-C4' energy: -8.769 flat angles C4'-P-C4' energy: -9.185 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -7.685 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: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -92.928905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.928905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.928905 (E_RNA) where: Base-Base interactions energy: -52.509 where: short stacking energy: -25.902 Base-Backbone interact. energy: -0.007 local terms energy: -40.412413 where: bonds (distance) C4'-P energy: -8.802 bonds (distance) P-C4' energy: -10.818 flat angles C4'-P-C4' energy: -9.098 flat angles P-C4'-P energy: -5.201 tors. eta vs tors. theta energy: -6.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -69.724589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.724589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.724589 (E_RNA) where: Base-Base interactions energy: -27.023 where: short stacking energy: -26.287 Base-Backbone interact. energy: -0.032 local terms energy: -42.669952 where: bonds (distance) C4'-P energy: -6.183 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -8.697 flat angles P-C4'-P energy: -6.563 tors. eta vs tors. theta energy: -10.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -94.762783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.762783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.762783 (E_RNA) where: Base-Base interactions energy: -55.358 where: short stacking energy: -24.764 Base-Backbone interact. energy: -0.003 local terms energy: -39.402176 where: bonds (distance) C4'-P energy: -9.528 bonds (distance) P-C4' energy: -10.359 flat angles C4'-P-C4' energy: -7.086 flat angles P-C4'-P energy: -6.547 tors. eta vs tors. theta energy: -5.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -62.138522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.138522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.138522 (E_RNA) where: Base-Base interactions energy: -27.983 where: short stacking energy: -17.729 Base-Backbone interact. energy: -0.097 local terms energy: -34.058420 where: bonds (distance) C4'-P energy: -8.079 bonds (distance) P-C4' energy: -9.644 flat angles C4'-P-C4' energy: -7.808 flat angles P-C4'-P energy: -5.205 tors. eta vs tors. theta energy: -3.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -49.956478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.956478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.956478 (E_RNA) where: Base-Base interactions energy: -22.243 where: short stacking energy: -17.546 Base-Backbone interact. energy: -0.105 local terms energy: -27.608878 where: bonds (distance) C4'-P energy: -9.878 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -2.837 flat angles P-C4'-P energy: -4.465 tors. eta vs tors. theta energy: -1.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -53.257790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.257790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.257790 (E_RNA) where: Base-Base interactions energy: -20.706 where: short stacking energy: -14.111 Base-Backbone interact. energy: -0.006 local terms energy: -32.545416 where: bonds (distance) C4'-P energy: -10.649 bonds (distance) P-C4' energy: -3.440 flat angles C4'-P-C4' energy: -9.376 flat angles P-C4'-P energy: -5.350 tors. eta vs tors. theta energy: -3.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -54.707379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.707379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.707379 (E_RNA) where: Base-Base interactions energy: -24.051 where: short stacking energy: -17.578 Base-Backbone interact. energy: -0.074 local terms energy: -30.581866 where: bonds (distance) C4'-P energy: -5.490 bonds (distance) P-C4' energy: -7.911 flat angles C4'-P-C4' energy: -8.174 flat angles P-C4'-P energy: -4.979 tors. eta vs tors. theta energy: -4.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -48.414288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.414288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.414288 (E_RNA) where: Base-Base interactions energy: -16.113 where: short stacking energy: -16.113 Base-Backbone interact. energy: -0.191 local terms energy: -32.109930 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -9.333 flat angles C4'-P-C4' energy: -7.712 flat angles P-C4'-P energy: -4.082 tors. eta vs tors. theta energy: -0.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -105.828275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.828275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.828275 (E_RNA) where: Base-Base interactions energy: -57.415 where: short stacking energy: -27.742 Base-Backbone interact. energy: -0.001 local terms energy: -48.412128 where: bonds (distance) C4'-P energy: -10.533 bonds (distance) P-C4' energy: -10.342 flat angles C4'-P-C4' energy: -9.537 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -11.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -108.430612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.430612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.430612 (E_RNA) where: Base-Base interactions energy: -62.919 where: short stacking energy: -34.540 Base-Backbone interact. energy: -0.000 local terms energy: -45.511881 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -9.586 flat angles P-C4'-P energy: -6.576 tors. eta vs tors. theta energy: -10.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -72.269687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.269687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.269687 (E_RNA) where: Base-Base interactions energy: -30.566 where: short stacking energy: -30.566 Base-Backbone interact. energy: -0.053 local terms energy: -41.651472 where: bonds (distance) C4'-P energy: -7.655 bonds (distance) P-C4' energy: -9.767 flat angles C4'-P-C4' energy: -10.015 flat angles P-C4'-P energy: -5.506 tors. eta vs tors. theta energy: -8.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -93.825698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.825698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.825698 (E_RNA) where: Base-Base interactions energy: -60.644 where: short stacking energy: -28.335 Base-Backbone interact. energy: -0.151 local terms energy: -33.029870 where: bonds (distance) C4'-P energy: -8.840 bonds (distance) P-C4' energy: -6.187 flat angles C4'-P-C4' energy: -8.465 flat angles P-C4'-P energy: -2.682 tors. eta vs tors. theta energy: -6.856 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: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -68.358578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.358578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.358578 (E_RNA) where: Base-Base interactions energy: -27.155 where: short stacking energy: -25.402 Base-Backbone interact. energy: -0.100 local terms energy: -41.103224 where: bonds (distance) C4'-P energy: -8.281 bonds (distance) P-C4' energy: -10.376 flat angles C4'-P-C4' energy: -7.821 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: -7.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -61.482849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.482849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.482849 (E_RNA) where: Base-Base interactions energy: -28.856 where: short stacking energy: -23.253 Base-Backbone interact. energy: -0.107 local terms energy: -32.520119 where: bonds (distance) C4'-P energy: -7.084 bonds (distance) P-C4' energy: -9.429 flat angles C4'-P-C4' energy: -9.806 flat angles P-C4'-P energy: -4.890 tors. eta vs tors. theta energy: -1.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -59.049295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.049295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.049295 (E_RNA) where: Base-Base interactions energy: -24.685 where: short stacking energy: -19.287 Base-Backbone interact. energy: -0.566 local terms energy: -33.798418 where: bonds (distance) C4'-P energy: -8.840 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -6.190 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -1.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -56.892795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.892795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.892795 (E_RNA) where: Base-Base interactions energy: -20.803 where: short stacking energy: -20.803 Base-Backbone interact. energy: -0.264 local terms energy: -35.826471 where: bonds (distance) C4'-P energy: -9.025 bonds (distance) P-C4' energy: -10.000 flat angles C4'-P-C4' energy: -6.070 flat angles P-C4'-P energy: -5.050 tors. eta vs tors. theta energy: -5.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -52.195603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.195603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.195603 (E_RNA) where: Base-Base interactions energy: -23.704 where: short stacking energy: -17.175 Base-Backbone interact. energy: -0.099 local terms energy: -28.391851 where: bonds (distance) C4'-P energy: -7.818 bonds (distance) P-C4' energy: -8.008 flat angles C4'-P-C4' energy: -7.203 flat angles P-C4'-P energy: -3.284 tors. eta vs tors. theta energy: -2.079 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: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -48.220644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.220644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.220644 (E_RNA) where: Base-Base interactions energy: -13.578 where: short stacking energy: -10.449 Base-Backbone interact. energy: -0.148 local terms energy: -34.494486 where: bonds (distance) C4'-P energy: -10.098 bonds (distance) P-C4' energy: -9.049 flat angles C4'-P-C4' energy: -9.580 flat angles P-C4'-P energy: -3.999 tors. eta vs tors. theta energy: -1.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -102.861381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.861381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.861381 (E_RNA) where: Base-Base interactions energy: -58.683 where: short stacking energy: -30.820 Base-Backbone interact. energy: -0.023 local terms energy: -44.155506 where: bonds (distance) C4'-P energy: -10.417 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -9.850 flat angles P-C4'-P energy: -6.300 tors. eta vs tors. theta energy: -7.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -93.395281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.395281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.395281 (E_RNA) where: Base-Base interactions energy: -55.582 where: short stacking energy: -25.690 Base-Backbone interact. energy: -0.091 local terms energy: -37.722416 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.813 flat angles P-C4'-P energy: -3.990 tors. eta vs tors. theta energy: -6.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -94.444899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.444899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.444899 (E_RNA) where: Base-Base interactions energy: -51.591 where: short stacking energy: -26.833 Base-Backbone interact. energy: -0.012 local terms energy: -42.842477 where: bonds (distance) C4'-P energy: -9.092 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -10.413 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -5.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -65.829833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.829833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.829833 (E_RNA) where: Base-Base interactions energy: -27.537 where: short stacking energy: -20.547 Base-Backbone interact. energy: -0.761 local terms energy: -37.531862 where: bonds (distance) C4'-P energy: -8.571 bonds (distance) P-C4' energy: -9.467 flat angles C4'-P-C4' energy: -6.425 flat angles P-C4'-P energy: -6.739 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: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -62.037806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.037806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.037806 (E_RNA) where: Base-Base interactions energy: -29.138 where: short stacking energy: -20.315 Base-Backbone interact. energy: -0.256 local terms energy: -32.643299 where: bonds (distance) C4'-P energy: -6.497 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -8.763 flat angles P-C4'-P energy: -7.586 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: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -66.369623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.369623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.369623 (E_RNA) where: Base-Base interactions energy: -28.689 where: short stacking energy: -23.075 Base-Backbone interact. energy: -0.150 local terms energy: -37.530843 where: bonds (distance) C4'-P energy: -8.583 bonds (distance) P-C4' energy: -9.048 flat angles C4'-P-C4' energy: -8.437 flat angles P-C4'-P energy: -5.121 tors. eta vs tors. theta energy: -6.341 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: 12 Temperature: 1.200000 Total energy: -76.386386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.386386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.386386 (E_RNA) where: Base-Base interactions energy: -44.049 where: short stacking energy: -22.032 Base-Backbone interact. energy: -0.070 local terms energy: -32.267064 where: bonds (distance) C4'-P energy: -7.354 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -4.046 flat angles P-C4'-P energy: -5.135 tors. eta vs tors. theta energy: -5.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -60.140017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.140017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.140017 (E_RNA) where: Base-Base interactions energy: -23.807 where: short stacking energy: -23.117 Base-Backbone interact. energy: -0.000 local terms energy: -36.332712 where: bonds (distance) C4'-P energy: -10.765 bonds (distance) P-C4' energy: -7.905 flat angles C4'-P-C4' energy: -8.719 flat angles P-C4'-P energy: -6.352 tors. eta vs tors. theta energy: -2.592 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: 12 Temperature: 1.300000 Total energy: -53.149680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.149680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.149680 (E_RNA) where: Base-Base interactions energy: -19.385 where: short stacking energy: -19.175 Base-Backbone interact. energy: -0.098 local terms energy: -33.666538 where: bonds (distance) C4'-P energy: -9.027 bonds (distance) P-C4' energy: -10.094 flat angles C4'-P-C4' energy: -6.498 flat angles P-C4'-P energy: -5.754 tors. eta vs tors. theta energy: -2.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -54.125488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.125488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.125488 (E_RNA) where: Base-Base interactions energy: -21.094 where: short stacking energy: -17.237 Base-Backbone interact. energy: -0.083 local terms energy: -32.948422 where: bonds (distance) C4'-P energy: -6.071 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -6.914 flat angles P-C4'-P energy: -6.765 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: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -100.111631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.111631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.111631 (E_RNA) where: Base-Base interactions energy: -55.959 where: short stacking energy: -27.717 Base-Backbone interact. energy: -0.630 local terms energy: -43.523052 where: bonds (distance) C4'-P energy: -8.467 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -9.041 flat angles P-C4'-P energy: -6.710 tors. eta vs tors. theta energy: -9.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -95.431798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.431798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.431798 (E_RNA) where: Base-Base interactions energy: -54.075 where: short stacking energy: -24.535 Base-Backbone interact. energy: 0.081 local terms energy: -41.437586 where: bonds (distance) C4'-P energy: -9.288 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -9.366 flat angles P-C4'-P energy: -5.572 tors. eta vs tors. theta energy: -7.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -95.198592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.198592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.198592 (E_RNA) where: Base-Base interactions energy: -57.067 where: short stacking energy: -32.431 Base-Backbone interact. energy: -0.465 local terms energy: -37.666278 where: bonds (distance) C4'-P energy: -7.570 bonds (distance) P-C4' energy: -7.703 flat angles C4'-P-C4' energy: -7.910 flat angles P-C4'-P energy: -6.627 tors. eta vs tors. theta energy: -7.858 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: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -62.932011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.932011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.932011 (E_RNA) where: Base-Base interactions energy: -28.017 where: short stacking energy: -15.952 Base-Backbone interact. energy: -0.056 local terms energy: -34.859527 where: bonds (distance) C4'-P energy: -7.594 bonds (distance) P-C4' energy: -10.662 flat angles C4'-P-C4' energy: -8.983 flat angles P-C4'-P energy: -7.881 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: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -58.050042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.050042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.050042 (E_RNA) where: Base-Base interactions energy: -19.876 where: short stacking energy: -12.601 Base-Backbone interact. energy: -0.290 local terms energy: -37.884116 where: bonds (distance) C4'-P energy: -9.830 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -8.579 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: -2.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -67.425550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.425550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.425550 (E_RNA) where: Base-Base interactions energy: -32.305 where: short stacking energy: -32.251 Base-Backbone interact. energy: -0.000 local terms energy: -35.120615 where: bonds (distance) C4'-P energy: -5.180 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -10.176 flat angles P-C4'-P energy: -2.793 tors. eta vs tors. theta energy: -6.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -64.744576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.744576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.744576 (E_RNA) where: Base-Base interactions energy: -39.114 where: short stacking energy: -26.463 Base-Backbone interact. energy: 1.416 local terms energy: -27.046913 where: bonds (distance) C4'-P energy: -8.923 bonds (distance) P-C4' energy: -9.333 flat angles C4'-P-C4' energy: -4.564 flat angles P-C4'-P energy: -3.918 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: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -55.559138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.559138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.559138 (E_RNA) where: Base-Base interactions energy: -23.236 where: short stacking energy: -23.236 Base-Backbone interact. energy: -0.007 local terms energy: -32.316779 where: bonds (distance) C4'-P energy: -6.310 bonds (distance) P-C4' energy: -9.122 flat angles C4'-P-C4' energy: -9.181 flat angles P-C4'-P energy: -5.202 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: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -47.340150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.340150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.340150 (E_RNA) where: Base-Base interactions energy: -16.192 where: short stacking energy: -12.978 Base-Backbone interact. energy: -1.547 local terms energy: -29.601821 where: bonds (distance) C4'-P energy: -8.676 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -7.376 flat angles P-C4'-P energy: -5.762 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: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -50.150297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.150297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.150297 (E_RNA) where: Base-Base interactions energy: -16.806 where: short stacking energy: -15.335 Base-Backbone interact. energy: -0.032 local terms energy: -33.311697 where: bonds (distance) C4'-P energy: -6.181 bonds (distance) P-C4' energy: -9.606 flat angles C4'-P-C4' energy: -7.659 flat angles P-C4'-P energy: -5.741 tors. eta vs tors. theta energy: -4.124 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: 14 Temperature: 0.900000 Total energy: -101.974616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.974616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.974616 (E_RNA) where: Base-Base interactions energy: -60.293 where: short stacking energy: -31.962 Base-Backbone interact. energy: -0.002 local terms energy: -41.680162 where: bonds (distance) C4'-P energy: -9.440 bonds (distance) P-C4' energy: -9.309 flat angles C4'-P-C4' energy: -10.665 flat angles P-C4'-P energy: -6.710 tors. eta vs tors. theta energy: -5.556 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: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -100.805697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.805697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.805697 (E_RNA) where: Base-Base interactions energy: -59.864 where: short stacking energy: -32.653 Base-Backbone interact. energy: -0.026 local terms energy: -40.916148 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -10.002 flat angles P-C4'-P energy: -4.740 tors. eta vs tors. theta energy: -5.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -97.062781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.062781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.062781 (E_RNA) where: Base-Base interactions energy: -52.929 where: short stacking energy: -27.596 Base-Backbone interact. energy: -0.156 local terms energy: -43.977657 where: bonds (distance) C4'-P energy: -10.541 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -7.655 flat angles P-C4'-P energy: -5.372 tors. eta vs tors. theta energy: -9.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -78.576232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.576232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.576232 (E_RNA) where: Base-Base interactions energy: -36.452 where: short stacking energy: -34.157 Base-Backbone interact. energy: -0.001 local terms energy: -42.122911 where: bonds (distance) C4'-P energy: -7.250 bonds (distance) P-C4' energy: -10.820 flat angles C4'-P-C4' energy: -9.184 flat angles P-C4'-P energy: -5.099 tors. eta vs tors. theta energy: -9.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -65.664557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.664557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.664557 (E_RNA) where: Base-Base interactions energy: -32.805 where: short stacking energy: -23.976 Base-Backbone interact. energy: -1.047 local terms energy: -31.812600 where: bonds (distance) C4'-P energy: -8.516 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -5.325 flat angles P-C4'-P energy: -6.958 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: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -70.906915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.906915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.906915 (E_RNA) where: Base-Base interactions energy: -29.487 where: short stacking energy: -29.487 Base-Backbone interact. energy: -0.002 local terms energy: -41.417984 where: bonds (distance) C4'-P energy: -6.866 bonds (distance) P-C4' energy: -8.781 flat angles C4'-P-C4' energy: -7.437 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -11.901 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: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -51.258295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.258295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.258295 (E_RNA) where: Base-Base interactions energy: -16.471 where: short stacking energy: -15.010 Base-Backbone interact. energy: -0.086 local terms energy: -34.700970 where: bonds (distance) C4'-P energy: -7.474 bonds (distance) P-C4' energy: -9.901 flat angles C4'-P-C4' energy: -9.937 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: 0.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -62.840573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.840573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.840573 (E_RNA) where: Base-Base interactions energy: -32.890 where: short stacking energy: -21.466 Base-Backbone interact. energy: -0.107 local terms energy: -29.843711 where: bonds (distance) C4'-P energy: -7.222 bonds (distance) P-C4' energy: -9.285 flat angles C4'-P-C4' energy: -6.001 flat angles P-C4'-P energy: -4.420 tors. eta vs tors. theta energy: -2.915 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: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -53.991473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.991473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.991473 (E_RNA) where: Base-Base interactions energy: -18.371 where: short stacking energy: -18.371 Base-Backbone interact. energy: -0.016 local terms energy: -35.604775 where: bonds (distance) C4'-P energy: -7.043 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -9.507 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -1.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -52.116587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.116587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.116587 (E_RNA) where: Base-Base interactions energy: -17.007 where: short stacking energy: -17.007 Base-Backbone interact. energy: -0.007 local terms energy: -35.102516 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -8.724 flat angles C4'-P-C4' energy: -8.696 flat angles P-C4'-P energy: -3.152 tors. eta vs tors. theta energy: -4.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -107.330080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.330080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.330080 (E_RNA) where: Base-Base interactions energy: -62.644 where: short stacking energy: -29.905 Base-Backbone interact. energy: -0.603 local terms energy: -44.083187 where: bonds (distance) C4'-P energy: -9.469 bonds (distance) P-C4' energy: -10.454 flat angles C4'-P-C4' energy: -8.517 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -9.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -93.636219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.636219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.636219 (E_RNA) where: Base-Base interactions energy: -52.185 where: short stacking energy: -25.078 Base-Backbone interact. energy: -0.038 local terms energy: -41.413336 where: bonds (distance) C4'-P energy: -8.898 bonds (distance) P-C4' energy: -10.119 flat angles C4'-P-C4' energy: -10.550 flat angles P-C4'-P energy: -3.998 tors. eta vs tors. theta energy: -7.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -96.781472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.781472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.781472 (E_RNA) where: Base-Base interactions energy: -59.351 where: short stacking energy: -29.374 Base-Backbone interact. energy: -0.122 local terms energy: -37.308423 where: bonds (distance) C4'-P energy: -8.505 bonds (distance) P-C4' energy: -10.293 flat angles C4'-P-C4' energy: -8.842 flat angles P-C4'-P energy: -4.222 tors. eta vs tors. theta energy: -5.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -61.500001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.500001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.500001 (E_RNA) where: Base-Base interactions energy: -22.884 where: short stacking energy: -22.884 Base-Backbone interact. energy: -0.059 local terms energy: -38.557081 where: bonds (distance) C4'-P energy: -9.084 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -8.824 flat angles P-C4'-P energy: -5.345 tors. eta vs tors. theta energy: -5.375 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: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -63.309478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.309478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.309478 (E_RNA) where: Base-Base interactions energy: -26.722 where: short stacking energy: -16.723 Base-Backbone interact. energy: -0.428 local terms energy: -36.159402 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -8.495 flat angles C4'-P-C4' energy: -9.355 flat angles P-C4'-P energy: -5.302 tors. eta vs tors. theta energy: -3.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -78.281909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.281909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.281909 (E_RNA) where: Base-Base interactions energy: -43.132 where: short stacking energy: -21.349 Base-Backbone interact. energy: -0.770 local terms energy: -34.380475 where: bonds (distance) C4'-P energy: -8.332 bonds (distance) P-C4' energy: -8.616 flat angles C4'-P-C4' energy: -6.868 flat angles P-C4'-P energy: -6.076 tors. eta vs tors. theta energy: -4.489 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: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -59.670843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.670843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.670843 (E_RNA) where: Base-Base interactions energy: -30.211 where: short stacking energy: -19.134 Base-Backbone interact. energy: -0.062 local terms energy: -29.397298 where: bonds (distance) C4'-P energy: -8.169 bonds (distance) P-C4' energy: -10.324 flat angles C4'-P-C4' energy: -4.939 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: -0.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -54.121798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.121798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.121798 (E_RNA) where: Base-Base interactions energy: -19.564 where: short stacking energy: -18.806 Base-Backbone interact. energy: -0.023 local terms energy: -34.534659 where: bonds (distance) C4'-P energy: -6.505 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -9.677 flat angles P-C4'-P energy: -6.814 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: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -56.915398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.915398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.915398 (E_RNA) where: Base-Base interactions energy: -30.240 where: short stacking energy: -21.825 Base-Backbone interact. energy: -0.021 local terms energy: -26.654232 where: bonds (distance) C4'-P energy: -9.358 bonds (distance) P-C4' energy: -2.992 flat angles C4'-P-C4' energy: -8.883 flat angles P-C4'-P energy: -4.628 tors. eta vs tors. theta energy: -0.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -53.832436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.832436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.832436 (E_RNA) where: Base-Base interactions energy: -25.139 where: short stacking energy: -20.341 Base-Backbone interact. energy: -0.062 local terms energy: -28.631457 where: bonds (distance) C4'-P energy: -3.540 bonds (distance) P-C4' energy: -4.948 flat angles C4'-P-C4' energy: -3.355 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: -10.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -106.674024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.674024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.674024 (E_RNA) where: Base-Base interactions energy: -61.317 where: short stacking energy: -30.599 Base-Backbone interact. energy: -0.000 local terms energy: -45.357162 where: bonds (distance) C4'-P energy: -9.043 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -8.812 flat angles P-C4'-P energy: -6.781 tors. eta vs tors. theta energy: -9.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -97.157711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.157711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.157711 (E_RNA) where: Base-Base interactions energy: -57.894 where: short stacking energy: -27.998 Base-Backbone interact. energy: -0.597 local terms energy: -38.667196 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -7.783 flat angles P-C4'-P energy: -6.739 tors. eta vs tors. theta energy: -5.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -94.327740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.327740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.327740 (E_RNA) where: Base-Base interactions energy: -54.879 where: short stacking energy: -30.280 Base-Backbone interact. energy: 0.112 local terms energy: -39.561002 where: bonds (distance) C4'-P energy: -6.559 bonds (distance) P-C4' energy: -9.796 flat angles C4'-P-C4' energy: -9.576 flat angles P-C4'-P energy: -5.190 tors. eta vs tors. theta energy: -8.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -67.546191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.546191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.546191 (E_RNA) where: Base-Base interactions energy: -36.905 where: short stacking energy: -23.175 Base-Backbone interact. energy: -0.019 local terms energy: -30.622037 where: bonds (distance) C4'-P energy: -7.399 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -7.348 flat angles P-C4'-P energy: -2.525 tors. eta vs tors. theta energy: -3.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -89.999532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.999532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.999532 (E_RNA) where: Base-Base interactions energy: -50.002 where: short stacking energy: -20.853 Base-Backbone interact. energy: -0.014 local terms energy: -39.983112 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -9.767 flat angles C4'-P-C4' energy: -8.334 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -4.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -66.711196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.711196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.711196 (E_RNA) where: Base-Base interactions energy: -32.341 where: short stacking energy: -25.444 Base-Backbone interact. energy: -1.783 local terms energy: -32.587001 where: bonds (distance) C4'-P energy: -4.629 bonds (distance) P-C4' energy: -6.767 flat angles C4'-P-C4' energy: -9.731 flat angles P-C4'-P energy: -5.699 tors. eta vs tors. theta energy: -5.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -53.982437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.982437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.982437 (E_RNA) where: Base-Base interactions energy: -22.462 where: short stacking energy: -20.328 Base-Backbone interact. energy: -0.100 local terms energy: -31.420945 where: bonds (distance) C4'-P energy: -9.208 bonds (distance) P-C4' energy: -6.346 flat angles C4'-P-C4' energy: -9.525 flat angles P-C4'-P energy: -4.282 tors. eta vs tors. theta energy: -2.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -61.968312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.968312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.968312 (E_RNA) where: Base-Base interactions energy: -29.305 where: short stacking energy: -11.989 Base-Backbone interact. energy: -0.730 local terms energy: -31.932965 where: bonds (distance) C4'-P energy: -9.725 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -7.587 flat angles P-C4'-P energy: -4.528 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: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -51.158655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.158655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.158655 (E_RNA) where: Base-Base interactions energy: -17.398 where: short stacking energy: -17.398 Base-Backbone interact. energy: 0.154 local terms energy: -33.914566 where: bonds (distance) C4'-P energy: -6.356 bonds (distance) P-C4' energy: -8.690 flat angles C4'-P-C4' energy: -7.552 flat angles P-C4'-P energy: -6.269 tors. eta vs tors. theta energy: -5.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -56.446603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.446603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.446603 (E_RNA) where: Base-Base interactions energy: -25.790 where: short stacking energy: -25.790 Base-Backbone interact. energy: -0.006 local terms energy: -30.650615 where: bonds (distance) C4'-P energy: -8.396 bonds (distance) P-C4' energy: -7.165 flat angles C4'-P-C4' energy: -5.874 flat angles P-C4'-P energy: -1.979 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: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -108.378366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.378366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.378366 (E_RNA) where: Base-Base interactions energy: -67.793 where: short stacking energy: -32.928 Base-Backbone interact. energy: -0.105 local terms energy: -40.481089 where: bonds (distance) C4'-P energy: -9.394 bonds (distance) P-C4' energy: -8.932 flat angles C4'-P-C4' energy: -8.997 flat angles P-C4'-P energy: -3.606 tors. eta vs tors. theta energy: -9.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -99.254697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.254697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.254697 (E_RNA) where: Base-Base interactions energy: -58.714 where: short stacking energy: -31.832 Base-Backbone interact. energy: -1.168 local terms energy: -39.372613 where: bonds (distance) C4'-P energy: -7.515 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -9.683 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -5.858 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: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -92.633753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.633753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.633753 (E_RNA) where: Base-Base interactions energy: -54.461 where: short stacking energy: -27.425 Base-Backbone interact. energy: -0.282 local terms energy: -37.890344 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -9.617 flat angles P-C4'-P energy: -4.441 tors. eta vs tors. theta energy: -5.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -100.985076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.985076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.985076 (E_RNA) where: Base-Base interactions energy: -58.770 where: short stacking energy: -30.211 Base-Backbone interact. energy: -0.855 local terms energy: -41.359578 where: bonds (distance) C4'-P energy: -8.586 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -10.165 flat angles P-C4'-P energy: -5.315 tors. eta vs tors. theta energy: -7.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -65.268627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.268627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.268627 (E_RNA) where: Base-Base interactions energy: -28.337 where: short stacking energy: -22.873 Base-Backbone interact. energy: -0.743 local terms energy: -36.188412 where: bonds (distance) C4'-P energy: -8.153 bonds (distance) P-C4' energy: -8.392 flat angles C4'-P-C4' energy: -10.216 flat angles P-C4'-P energy: -5.066 tors. eta vs tors. theta energy: -4.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -85.006375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.006375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.006375 (E_RNA) where: Base-Base interactions energy: -49.967 where: short stacking energy: -25.765 Base-Backbone interact. energy: -0.062 local terms energy: -34.976957 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -7.935 flat angles C4'-P-C4' energy: -9.212 flat angles P-C4'-P energy: -5.075 tors. eta vs tors. theta energy: -3.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -55.620610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.620610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.620610 (E_RNA) where: Base-Base interactions energy: -18.604 where: short stacking energy: -18.529 Base-Backbone interact. energy: -0.023 local terms energy: -36.993090 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -10.290 flat angles C4'-P-C4' energy: -8.183 flat angles P-C4'-P energy: -7.182 tors. eta vs tors. theta energy: -1.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -54.960059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.960059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.960059 (E_RNA) where: Base-Base interactions energy: -24.617 where: short stacking energy: -19.987 Base-Backbone interact. energy: -0.009 local terms energy: -30.333935 where: bonds (distance) C4'-P energy: -7.159 bonds (distance) P-C4' energy: -7.814 flat angles C4'-P-C4' energy: -6.891 flat angles P-C4'-P energy: -3.564 tors. eta vs tors. theta energy: -4.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -50.835018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.835018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.835018 (E_RNA) where: Base-Base interactions energy: -25.923 where: short stacking energy: -25.923 Base-Backbone interact. energy: -0.016 local terms energy: -24.895881 where: bonds (distance) C4'-P energy: -7.966 bonds (distance) P-C4' energy: -6.199 flat angles C4'-P-C4' energy: -2.330 flat angles P-C4'-P energy: -1.274 tors. eta vs tors. theta energy: -7.127 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: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -43.961121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.961121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.961121 (E_RNA) where: Base-Base interactions energy: -20.241 where: short stacking energy: -17.880 Base-Backbone interact. energy: 2.793 local terms energy: -26.512998 where: bonds (distance) C4'-P energy: -6.343 bonds (distance) P-C4' energy: -9.140 flat angles C4'-P-C4' energy: -3.573 flat angles P-C4'-P energy: -5.715 tors. eta vs tors. theta energy: -1.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -104.781852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.781852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.781852 (E_RNA) where: Base-Base interactions energy: -63.569 where: short stacking energy: -30.557 Base-Backbone interact. energy: -0.660 local terms energy: -40.552762 where: bonds (distance) C4'-P energy: -10.019 bonds (distance) P-C4' energy: -10.147 flat angles C4'-P-C4' energy: -7.439 flat angles P-C4'-P energy: -6.015 tors. eta vs tors. theta energy: -6.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -99.262960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.262960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.262960 (E_RNA) where: Base-Base interactions energy: -56.830 where: short stacking energy: -30.988 Base-Backbone interact. energy: -0.182 local terms energy: -42.250536 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -8.157 flat angles P-C4'-P energy: -5.639 tors. eta vs tors. theta energy: -7.493 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: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -98.028740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.028740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.028740 (E_RNA) where: Base-Base interactions energy: -55.383 where: short stacking energy: -33.835 Base-Backbone interact. energy: -0.002 local terms energy: -42.644540 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -8.322 flat angles C4'-P-C4' energy: -9.777 flat angles P-C4'-P energy: -6.299 tors. eta vs tors. theta energy: -8.815 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: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -85.180544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.180544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.180544 (E_RNA) where: Base-Base interactions energy: -58.945 where: short stacking energy: -21.125 Base-Backbone interact. energy: -0.133 local terms energy: -26.102085 where: bonds (distance) C4'-P energy: -8.058 bonds (distance) P-C4' energy: -7.179 flat angles C4'-P-C4' energy: -4.928 flat angles P-C4'-P energy: -3.907 tors. eta vs tors. theta energy: -2.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -61.730513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.730513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.730513 (E_RNA) where: Base-Base interactions energy: -32.450 where: short stacking energy: -21.568 Base-Backbone interact. energy: -0.033 local terms energy: -29.247519 where: bonds (distance) C4'-P energy: -5.038 bonds (distance) P-C4' energy: -6.775 flat angles C4'-P-C4' energy: -8.642 flat angles P-C4'-P energy: -5.164 tors. eta vs tors. theta energy: -3.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -60.593733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.593733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.593733 (E_RNA) where: Base-Base interactions energy: -22.933 where: short stacking energy: -21.991 Base-Backbone interact. energy: -0.030 local terms energy: -37.631078 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -9.864 flat angles C4'-P-C4' energy: -6.053 flat angles P-C4'-P energy: -6.250 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: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -62.900573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.900573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.900573 (E_RNA) where: Base-Base interactions energy: -26.243 where: short stacking energy: -24.051 Base-Backbone interact. energy: -0.006 local terms energy: -36.651581 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -8.031 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -5.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -60.517455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.517455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.517455 (E_RNA) where: Base-Base interactions energy: -27.490 where: short stacking energy: -27.423 Base-Backbone interact. energy: -0.001 local terms energy: -33.026386 where: bonds (distance) C4'-P energy: -6.202 bonds (distance) P-C4' energy: -7.153 flat angles C4'-P-C4' energy: -6.761 flat angles P-C4'-P energy: -6.124 tors. eta vs tors. theta energy: -6.787 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: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -46.767920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.767920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.767920 (E_RNA) where: Base-Base interactions energy: -16.639 where: short stacking energy: -6.689 Base-Backbone interact. energy: 0.067 local terms energy: -30.196180 where: bonds (distance) C4'-P energy: -9.564 bonds (distance) P-C4' energy: -8.904 flat angles C4'-P-C4' energy: -8.686 flat angles P-C4'-P energy: -6.478 tors. eta vs tors. theta energy: 3.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -48.235737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.235737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.235737 (E_RNA) where: Base-Base interactions energy: -19.026 where: short stacking energy: -19.026 Base-Backbone interact. energy: -0.095 local terms energy: -29.114724 where: bonds (distance) C4'-P energy: -7.358 bonds (distance) P-C4' energy: -9.746 flat angles C4'-P-C4' energy: -7.670 flat angles P-C4'-P energy: -4.819 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: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -97.939309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.939309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.939309 (E_RNA) where: Base-Base interactions energy: -56.208 where: short stacking energy: -27.191 Base-Backbone interact. energy: -0.000 local terms energy: -41.730486 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -8.794 flat angles C4'-P-C4' energy: -8.541 flat angles P-C4'-P energy: -4.988 tors. eta vs tors. theta energy: -9.647 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: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -102.006953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.006953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.006953 (E_RNA) where: Base-Base interactions energy: -59.195 where: short stacking energy: -32.557 Base-Backbone interact. energy: -0.016 local terms energy: -42.796412 where: bonds (distance) C4'-P energy: -8.790 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -8.032 flat angles P-C4'-P energy: -5.362 tors. eta vs tors. theta energy: -10.447 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: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -101.017878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.017878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.017878 (E_RNA) where: Base-Base interactions energy: -60.137 where: short stacking energy: -31.099 Base-Backbone interact. energy: -0.045 local terms energy: -40.835744 where: bonds (distance) C4'-P energy: -8.857 bonds (distance) P-C4' energy: -7.460 flat angles C4'-P-C4' energy: -9.087 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -8.837 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: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -94.552248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.552248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.552248 (E_RNA) where: Base-Base interactions energy: -56.989 where: short stacking energy: -30.584 Base-Backbone interact. energy: -1.180 local terms energy: -36.383364 where: bonds (distance) C4'-P energy: -8.609 bonds (distance) P-C4' energy: -9.541 flat angles C4'-P-C4' energy: -8.711 flat angles P-C4'-P energy: -2.398 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: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -60.029743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.029743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.029743 (E_RNA) where: Base-Base interactions energy: -24.527 where: short stacking energy: -13.557 Base-Backbone interact. energy: -0.000 local terms energy: -35.502591 where: bonds (distance) C4'-P energy: -7.718 bonds (distance) P-C4' energy: -9.379 flat angles C4'-P-C4' energy: -9.584 flat angles P-C4'-P energy: -5.656 tors. eta vs tors. theta energy: -3.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -65.358135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.358135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.358135 (E_RNA) where: Base-Base interactions energy: -28.865 where: short stacking energy: -16.781 Base-Backbone interact. energy: 0.027 local terms energy: -36.520524 where: bonds (distance) C4'-P energy: -8.128 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -7.687 flat angles P-C4'-P energy: -5.178 tors. eta vs tors. theta energy: -5.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -63.656050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.656050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.656050 (E_RNA) where: Base-Base interactions energy: -24.752 where: short stacking energy: -24.100 Base-Backbone interact. energy: -0.009 local terms energy: -38.894569 where: bonds (distance) C4'-P energy: -8.898 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -9.325 flat angles P-C4'-P energy: -6.117 tors. eta vs tors. theta energy: -3.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -57.295682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.295682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.295682 (E_RNA) where: Base-Base interactions energy: -28.063 where: short stacking energy: -16.334 Base-Backbone interact. energy: -0.078 local terms energy: -29.154024 where: bonds (distance) C4'-P energy: -9.838 bonds (distance) P-C4' energy: -9.313 flat angles C4'-P-C4' energy: -6.497 flat angles P-C4'-P energy: -0.744 tors. eta vs tors. theta energy: -2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -48.999412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.999412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.999412 (E_RNA) where: Base-Base interactions energy: -17.389 where: short stacking energy: -13.756 Base-Backbone interact. energy: -0.091 local terms energy: -31.519434 where: bonds (distance) C4'-P energy: -7.764 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -8.347 flat angles P-C4'-P energy: -4.274 tors. eta vs tors. theta energy: -0.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -46.704844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.704844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.704844 (E_RNA) where: Base-Base interactions energy: -17.256 where: short stacking energy: -12.572 Base-Backbone interact. energy: -0.203 local terms energy: -29.245934 where: bonds (distance) C4'-P energy: -9.353 bonds (distance) P-C4' energy: -6.913 flat angles C4'-P-C4' energy: -6.896 flat angles P-C4'-P energy: -5.915 tors. eta vs tors. theta energy: -0.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -99.335012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.335012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.335012 (E_RNA) where: Base-Base interactions energy: -56.235 where: short stacking energy: -22.918 Base-Backbone interact. energy: -0.796 local terms energy: -42.303566 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -9.368 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -3.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -110.193223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.193223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.193223 (E_RNA) where: Base-Base interactions energy: -62.894 where: short stacking energy: -34.427 Base-Backbone interact. energy: -0.014 local terms energy: -47.285219 where: bonds (distance) C4'-P energy: -8.919 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -10.223 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -10.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -95.275303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.275303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.275303 (E_RNA) where: Base-Base interactions energy: -64.287 where: short stacking energy: -26.334 Base-Backbone interact. energy: 0.218 local terms energy: -31.206181 where: bonds (distance) C4'-P energy: -7.389 bonds (distance) P-C4' energy: -9.478 flat angles C4'-P-C4' energy: -7.243 flat angles P-C4'-P energy: -5.038 tors. eta vs tors. theta energy: -2.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -69.541091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.541091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.541091 (E_RNA) where: Base-Base interactions energy: -28.744 where: short stacking energy: -28.319 Base-Backbone interact. energy: -0.000 local terms energy: -40.797345 where: bonds (distance) C4'-P energy: -7.843 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -8.771 flat angles P-C4'-P energy: -6.119 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: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -67.918437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.918437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.918437 (E_RNA) where: Base-Base interactions energy: -25.879 where: short stacking energy: -22.215 Base-Backbone interact. energy: 0.048 local terms energy: -42.087107 where: bonds (distance) C4'-P energy: -8.894 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -8.336 flat angles P-C4'-P energy: -4.414 tors. eta vs tors. theta energy: -9.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -58.087814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.087814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.087814 (E_RNA) where: Base-Base interactions energy: -24.098 where: short stacking energy: -20.643 Base-Backbone interact. energy: -0.014 local terms energy: -33.975941 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -9.812 flat angles C4'-P-C4' energy: -2.090 flat angles P-C4'-P energy: -6.684 tors. eta vs tors. theta energy: -5.524 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: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -53.300156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.300156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.300156 (E_RNA) where: Base-Base interactions energy: -22.828 where: short stacking energy: -22.828 Base-Backbone interact. energy: -0.021 local terms energy: -30.450733 where: bonds (distance) C4'-P energy: -5.713 bonds (distance) P-C4' energy: -10.662 flat angles C4'-P-C4' energy: -5.184 flat angles P-C4'-P energy: -4.787 tors. eta vs tors. theta energy: -4.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -54.168458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.168458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.168458 (E_RNA) where: Base-Base interactions energy: -24.358 where: short stacking energy: -24.358 Base-Backbone interact. energy: -0.103 local terms energy: -29.707754 where: bonds (distance) C4'-P energy: -5.958 bonds (distance) P-C4' energy: -8.690 flat angles C4'-P-C4' energy: -6.705 flat angles P-C4'-P energy: -3.479 tors. eta vs tors. theta energy: -4.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -46.576314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.576314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.576314 (E_RNA) where: Base-Base interactions energy: -20.423 where: short stacking energy: -15.010 Base-Backbone interact. energy: -0.004 local terms energy: -26.149244 where: bonds (distance) C4'-P energy: -4.559 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -7.563 flat angles P-C4'-P energy: -0.990 tors. eta vs tors. theta energy: -2.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -51.407712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.407712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.407712 (E_RNA) where: Base-Base interactions energy: -19.701 where: short stacking energy: -19.701 Base-Backbone interact. energy: -0.017 local terms energy: -31.689663 where: bonds (distance) C4'-P energy: -5.740 bonds (distance) P-C4' energy: -8.868 flat angles C4'-P-C4' energy: -6.897 flat angles P-C4'-P energy: -3.478 tors. eta vs tors. theta energy: -6.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -93.912884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.912884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.912884 (E_RNA) where: Base-Base interactions energy: -55.080 where: short stacking energy: -24.106 Base-Backbone interact. energy: 0.107 local terms energy: -38.939429 where: bonds (distance) C4'-P energy: -9.155 bonds (distance) P-C4' energy: -8.859 flat angles C4'-P-C4' energy: -10.330 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: -3.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -101.129921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.129921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.129921 (E_RNA) where: Base-Base interactions energy: -57.673 where: short stacking energy: -31.170 Base-Backbone interact. energy: 0.416 local terms energy: -43.873594 where: bonds (distance) C4'-P energy: -8.461 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -10.809 flat angles P-C4'-P energy: -5.379 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: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -98.757880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.757880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.757880 (E_RNA) where: Base-Base interactions energy: -57.054 where: short stacking energy: -36.419 Base-Backbone interact. energy: -0.021 local terms energy: -41.682285 where: bonds (distance) C4'-P energy: -10.471 bonds (distance) P-C4' energy: -8.929 flat angles C4'-P-C4' energy: -7.567 flat angles P-C4'-P energy: -6.195 tors. eta vs tors. theta energy: -8.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -73.295162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.295162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.295162 (E_RNA) where: Base-Base interactions energy: -33.590 where: short stacking energy: -33.590 Base-Backbone interact. energy: -0.093 local terms energy: -39.611803 where: bonds (distance) C4'-P energy: -5.906 bonds (distance) P-C4' energy: -10.818 flat angles C4'-P-C4' energy: -9.401 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: -6.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -76.822086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.822086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.822086 (E_RNA) where: Base-Base interactions energy: -31.725 where: short stacking energy: -31.041 Base-Backbone interact. energy: -0.000 local terms energy: -45.096832 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -8.230 flat angles C4'-P-C4' energy: -9.185 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: -10.379 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: 21 Temperature: 1.150000 Total energy: -54.792345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.792345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.792345 (E_RNA) where: Base-Base interactions energy: -27.010 where: short stacking energy: -17.983 Base-Backbone interact. energy: -0.828 local terms energy: -26.954639 where: bonds (distance) C4'-P energy: -5.942 bonds (distance) P-C4' energy: -8.217 flat angles C4'-P-C4' energy: -3.896 flat angles P-C4'-P energy: -5.686 tors. eta vs tors. theta energy: -3.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -54.670657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.670657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.670657 (E_RNA) where: Base-Base interactions energy: -19.494 where: short stacking energy: -18.931 Base-Backbone interact. energy: -0.090 local terms energy: -35.086568 where: bonds (distance) C4'-P energy: -7.895 bonds (distance) P-C4' energy: -8.908 flat angles C4'-P-C4' energy: -8.684 flat angles P-C4'-P energy: -5.796 tors. eta vs tors. theta energy: -3.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -57.490070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.490070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.490070 (E_RNA) where: Base-Base interactions energy: -23.788 where: short stacking energy: -13.660 Base-Backbone interact. energy: -0.118 local terms energy: -33.583231 where: bonds (distance) C4'-P energy: -9.287 bonds (distance) P-C4' energy: -9.978 flat angles C4'-P-C4' energy: -5.880 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: -1.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -45.264334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.264334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.264334 (E_RNA) where: Base-Base interactions energy: -18.969 where: short stacking energy: -18.969 Base-Backbone interact. energy: 0.436 local terms energy: -26.731581 where: bonds (distance) C4'-P energy: -8.472 bonds (distance) P-C4' energy: -9.532 flat angles C4'-P-C4' energy: -5.662 flat angles P-C4'-P energy: -1.594 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: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -49.927263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.927263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.927263 (E_RNA) where: Base-Base interactions energy: -17.743 where: short stacking energy: -14.268 Base-Backbone interact. energy: -0.010 local terms energy: -32.174522 where: bonds (distance) C4'-P energy: -7.983 bonds (distance) P-C4' energy: -7.611 flat angles C4'-P-C4' energy: -9.683 flat angles P-C4'-P energy: -6.515 tors. eta vs tors. theta energy: -0.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -98.314349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.314349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.314349 (E_RNA) where: Base-Base interactions energy: -60.664 where: short stacking energy: -24.640 Base-Backbone interact. energy: -0.103 local terms energy: -37.547253 where: bonds (distance) C4'-P energy: -9.058 bonds (distance) P-C4' energy: -9.972 flat angles C4'-P-C4' energy: -6.955 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -3.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -91.806346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.806346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.806346 (E_RNA) where: Base-Base interactions energy: -55.453 where: short stacking energy: -20.395 Base-Backbone interact. energy: -0.254 local terms energy: -36.098849 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -9.147 flat angles C4'-P-C4' energy: -8.546 flat angles P-C4'-P energy: -6.338 tors. eta vs tors. theta energy: -1.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -95.520817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.520817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.520817 (E_RNA) where: Base-Base interactions energy: -53.257 where: short stacking energy: -36.687 Base-Backbone interact. energy: -0.074 local terms energy: -42.189670 where: bonds (distance) C4'-P energy: -8.526 bonds (distance) P-C4' energy: -10.290 flat angles C4'-P-C4' energy: -10.264 flat angles P-C4'-P energy: -5.880 tors. eta vs tors. theta energy: -7.230 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: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -61.100922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.100922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.100922 (E_RNA) where: Base-Base interactions energy: -26.079 where: short stacking energy: -16.236 Base-Backbone interact. energy: -0.063 local terms energy: -34.958364 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -11.075 flat angles C4'-P-C4' energy: -8.432 flat angles P-C4'-P energy: -5.246 tors. eta vs tors. theta energy: 0.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -64.796026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.796026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.796026 (E_RNA) where: Base-Base interactions energy: -27.284 where: short stacking energy: -27.284 Base-Backbone interact. energy: -0.103 local terms energy: -37.409230 where: bonds (distance) C4'-P energy: -6.625 bonds (distance) P-C4' energy: -7.619 flat angles C4'-P-C4' energy: -9.034 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -5.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -58.851043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.851043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.851043 (E_RNA) where: Base-Base interactions energy: -26.504 where: short stacking energy: -10.333 Base-Backbone interact. energy: -0.137 local terms energy: -32.209476 where: bonds (distance) C4'-P energy: -8.020 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -8.731 flat angles P-C4'-P energy: -3.963 tors. eta vs tors. theta energy: -0.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -53.692165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.692165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.692165 (E_RNA) where: Base-Base interactions energy: -21.291 where: short stacking energy: -20.121 Base-Backbone interact. energy: -0.083 local terms energy: -32.318310 where: bonds (distance) C4'-P energy: -5.399 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -7.805 flat angles P-C4'-P energy: -3.949 tors. eta vs tors. theta energy: -4.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -58.894709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.894709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.894709 (E_RNA) where: Base-Base interactions energy: -26.459 where: short stacking energy: -24.141 Base-Backbone interact. energy: 0.402 local terms energy: -32.837361 where: bonds (distance) C4'-P energy: -5.851 bonds (distance) P-C4' energy: -8.162 flat angles C4'-P-C4' energy: -7.973 flat angles P-C4'-P energy: -5.075 tors. eta vs tors. theta energy: -5.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -49.644657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.644657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.644657 (E_RNA) where: Base-Base interactions energy: -15.095 where: short stacking energy: -15.095 Base-Backbone interact. energy: -0.005 local terms energy: -34.544313 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -5.601 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -1.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -46.605712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.605712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.605712 (E_RNA) where: Base-Base interactions energy: -22.595 where: short stacking energy: -16.907 Base-Backbone interact. energy: -0.302 local terms energy: -23.708720 where: bonds (distance) C4'-P energy: -1.782 bonds (distance) P-C4' energy: -6.340 flat angles C4'-P-C4' energy: -8.125 flat angles P-C4'-P energy: -4.938 tors. eta vs tors. theta energy: -2.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -106.568518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.568518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.568518 (E_RNA) where: Base-Base interactions energy: -63.998 where: short stacking energy: -32.678 Base-Backbone interact. energy: -0.009 local terms energy: -42.561617 where: bonds (distance) C4'-P energy: -8.766 bonds (distance) P-C4' energy: -7.974 flat angles C4'-P-C4' energy: -8.438 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -9.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -92.327089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.327089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.327089 (E_RNA) where: Base-Base interactions energy: -50.240 where: short stacking energy: -22.232 Base-Backbone interact. energy: -0.001 local terms energy: -42.085871 where: bonds (distance) C4'-P energy: -8.932 bonds (distance) P-C4' energy: -10.098 flat angles C4'-P-C4' energy: -10.135 flat angles P-C4'-P energy: -5.923 tors. eta vs tors. theta energy: -6.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -103.848515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.848515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.848515 (E_RNA) where: Base-Base interactions energy: -60.243 where: short stacking energy: -27.901 Base-Backbone interact. energy: -0.007 local terms energy: -43.598026 where: bonds (distance) C4'-P energy: -10.554 bonds (distance) P-C4' energy: -10.390 flat angles C4'-P-C4' energy: -7.317 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -8.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -61.372312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.372312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.372312 (E_RNA) where: Base-Base interactions energy: -28.639 where: short stacking energy: -28.639 Base-Backbone interact. energy: -0.001 local terms energy: -32.732178 where: bonds (distance) C4'-P energy: -4.911 bonds (distance) P-C4' energy: -7.328 flat angles C4'-P-C4' energy: -7.461 flat angles P-C4'-P energy: -6.484 tors. eta vs tors. theta energy: -6.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -60.486991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.486991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.486991 (E_RNA) where: Base-Base interactions energy: -31.857 where: short stacking energy: -14.896 Base-Backbone interact. energy: -0.089 local terms energy: -28.540900 where: bonds (distance) C4'-P energy: -7.565 bonds (distance) P-C4' energy: -9.985 flat angles C4'-P-C4' energy: -6.854 flat angles P-C4'-P energy: -5.547 tors. eta vs tors. theta energy: 1.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -63.389031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.389031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.389031 (E_RNA) where: Base-Base interactions energy: -26.242 where: short stacking energy: -23.496 Base-Backbone interact. energy: -0.317 local terms energy: -36.830102 where: bonds (distance) C4'-P energy: -9.771 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -8.521 flat angles P-C4'-P energy: -5.232 tors. eta vs tors. theta energy: -3.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -62.835391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.835391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.835391 (E_RNA) where: Base-Base interactions energy: -36.816 where: short stacking energy: -15.779 Base-Backbone interact. energy: -0.013 local terms energy: -26.005554 where: bonds (distance) C4'-P energy: -7.934 bonds (distance) P-C4' energy: -7.436 flat angles C4'-P-C4' energy: -7.706 flat angles P-C4'-P energy: -4.310 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: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -53.050770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.050770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.050770 (E_RNA) where: Base-Base interactions energy: -21.964 where: short stacking energy: -14.116 Base-Backbone interact. energy: -0.120 local terms energy: -30.967077 where: bonds (distance) C4'-P energy: -9.218 bonds (distance) P-C4' energy: -6.483 flat angles C4'-P-C4' energy: -6.184 flat angles P-C4'-P energy: -4.758 tors. eta vs tors. theta energy: -4.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -58.777130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.777130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.777130 (E_RNA) where: Base-Base interactions energy: -28.121 where: short stacking energy: -22.893 Base-Backbone interact. energy: -0.018 local terms energy: -30.637967 where: bonds (distance) C4'-P energy: -5.711 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -7.181 flat angles P-C4'-P energy: -4.272 tors. eta vs tors. theta energy: -2.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -51.481122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.481122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.481122 (E_RNA) where: Base-Base interactions energy: -14.253 where: short stacking energy: -11.093 Base-Backbone interact. energy: -0.074 local terms energy: -37.154331 where: bonds (distance) C4'-P energy: -8.533 bonds (distance) P-C4' energy: -8.298 flat angles C4'-P-C4' energy: -7.324 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -5.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -107.953273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.953273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.953273 (E_RNA) where: Base-Base interactions energy: -69.396 where: short stacking energy: -37.820 Base-Backbone interact. energy: -0.007 local terms energy: -38.549515 where: bonds (distance) C4'-P energy: -7.234 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -5.901 flat angles P-C4'-P energy: -4.746 tors. eta vs tors. theta energy: -10.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -85.708678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.708678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.708678 (E_RNA) where: Base-Base interactions energy: -44.437 where: short stacking energy: -22.666 Base-Backbone interact. energy: -0.210 local terms energy: -41.061577 where: bonds (distance) C4'-P energy: -8.670 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -9.531 flat angles P-C4'-P energy: -3.565 tors. eta vs tors. theta energy: -7.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -63.856364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.856364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.856364 (E_RNA) where: Base-Base interactions energy: -29.337 where: short stacking energy: -29.337 Base-Backbone interact. energy: -0.121 local terms energy: -34.398724 where: bonds (distance) C4'-P energy: -9.088 bonds (distance) P-C4' energy: -5.918 flat angles C4'-P-C4' energy: -8.895 flat angles P-C4'-P energy: -6.893 tors. eta vs tors. theta energy: -3.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -92.508742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.508742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.508742 (E_RNA) where: Base-Base interactions energy: -54.025 where: short stacking energy: -23.675 Base-Backbone interact. energy: -0.001 local terms energy: -38.482802 where: bonds (distance) C4'-P energy: -6.253 bonds (distance) P-C4' energy: -9.771 flat angles C4'-P-C4' energy: -8.512 flat angles P-C4'-P energy: -6.002 tors. eta vs tors. theta energy: -7.946 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: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -65.776811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.776811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.776811 (E_RNA) where: Base-Base interactions energy: -27.273 where: short stacking energy: -24.515 Base-Backbone interact. energy: -0.002 local terms energy: -38.502635 where: bonds (distance) C4'-P energy: -9.490 bonds (distance) P-C4' energy: -11.096 flat angles C4'-P-C4' energy: -4.900 flat angles P-C4'-P energy: -5.509 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: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -52.865626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.865626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.865626 (E_RNA) where: Base-Base interactions energy: -22.824 where: short stacking energy: -19.363 Base-Backbone interact. energy: -0.002 local terms energy: -30.039003 where: bonds (distance) C4'-P energy: -5.735 bonds (distance) P-C4' energy: -10.644 flat angles C4'-P-C4' energy: -5.854 flat angles P-C4'-P energy: -4.651 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: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -54.280403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.280403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.280403 (E_RNA) where: Base-Base interactions energy: -23.536 where: short stacking energy: -11.662 Base-Backbone interact. energy: 0.178 local terms energy: -30.921713 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -9.361 flat angles P-C4'-P energy: -2.493 tors. eta vs tors. theta energy: -0.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -65.405720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.405720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.405720 (E_RNA) where: Base-Base interactions energy: -33.709 where: short stacking energy: -33.709 Base-Backbone interact. energy: -0.000 local terms energy: -31.696565 where: bonds (distance) C4'-P energy: -8.169 bonds (distance) P-C4' energy: -7.941 flat angles C4'-P-C4' energy: -6.251 flat angles P-C4'-P energy: -1.531 tors. eta vs tors. theta energy: -7.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -47.948357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.948357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.948357 (E_RNA) where: Base-Base interactions energy: -22.122 where: short stacking energy: -17.824 Base-Backbone interact. energy: -0.094 local terms energy: -25.731756 where: bonds (distance) C4'-P energy: -6.895 bonds (distance) P-C4' energy: -8.199 flat angles C4'-P-C4' energy: -8.117 flat angles P-C4'-P energy: -4.891 tors. eta vs tors. theta energy: 2.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -55.794408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.794408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.794408 (E_RNA) where: Base-Base interactions energy: -34.940 where: short stacking energy: -21.398 Base-Backbone interact. energy: 0.363 local terms energy: -21.217010 where: bonds (distance) C4'-P energy: -7.966 bonds (distance) P-C4' energy: -8.746 flat angles C4'-P-C4' energy: -4.707 flat angles P-C4'-P energy: 0.188 tors. eta vs tors. theta energy: 0.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -99.303449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.303449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.303449 (E_RNA) where: Base-Base interactions energy: -56.978 where: short stacking energy: -29.969 Base-Backbone interact. energy: -0.001 local terms energy: -42.324884 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -8.922 flat angles P-C4'-P energy: -3.874 tors. eta vs tors. theta energy: -10.040 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: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -72.194346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.194346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.194346 (E_RNA) where: Base-Base interactions energy: -33.891 where: short stacking energy: -33.602 Base-Backbone interact. energy: -0.001 local terms energy: -38.301972 where: bonds (distance) C4'-P energy: -8.190 bonds (distance) P-C4' energy: -9.104 flat angles C4'-P-C4' energy: -8.719 flat angles P-C4'-P energy: -4.889 tors. eta vs tors. theta energy: -7.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -95.245556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.245556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.245556 (E_RNA) where: Base-Base interactions energy: -55.165 where: short stacking energy: -24.885 Base-Backbone interact. energy: -0.190 local terms energy: -39.890821 where: bonds (distance) C4'-P energy: -9.164 bonds (distance) P-C4' energy: -10.355 flat angles C4'-P-C4' energy: -9.520 flat angles P-C4'-P energy: -4.947 tors. eta vs tors. theta energy: -5.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -98.022663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.022663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.022663 (E_RNA) where: Base-Base interactions energy: -53.599 where: short stacking energy: -31.474 Base-Backbone interact. energy: -0.603 local terms energy: -43.820996 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -8.808 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -9.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -58.239193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.239193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.239193 (E_RNA) where: Base-Base interactions energy: -22.226 where: short stacking energy: -20.449 Base-Backbone interact. energy: -0.099 local terms energy: -35.914268 where: bonds (distance) C4'-P energy: -9.999 bonds (distance) P-C4' energy: -9.079 flat angles C4'-P-C4' energy: -9.968 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: -1.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -54.506600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.506600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.506600 (E_RNA) where: Base-Base interactions energy: -21.647 where: short stacking energy: -18.764 Base-Backbone interact. energy: -0.134 local terms energy: -32.724971 where: bonds (distance) C4'-P energy: -7.647 bonds (distance) P-C4' energy: -10.383 flat angles C4'-P-C4' energy: -8.345 flat angles P-C4'-P energy: -4.297 tors. eta vs tors. theta energy: -2.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -64.319273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.319273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.319273 (E_RNA) where: Base-Base interactions energy: -34.605 where: short stacking energy: -17.815 Base-Backbone interact. energy: -0.079 local terms energy: -29.635628 where: bonds (distance) C4'-P energy: -7.975 bonds (distance) P-C4' energy: -2.177 flat angles C4'-P-C4' energy: -8.119 flat angles P-C4'-P energy: -4.759 tors. eta vs tors. theta energy: -6.606 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: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -61.545462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.545462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.545462 (E_RNA) where: Base-Base interactions energy: -25.215 where: short stacking energy: -23.945 Base-Backbone interact. energy: -0.136 local terms energy: -36.194261 where: bonds (distance) C4'-P energy: -7.308 bonds (distance) P-C4' energy: -8.263 flat angles C4'-P-C4' energy: -9.073 flat angles P-C4'-P energy: -6.680 tors. eta vs tors. theta energy: -4.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -56.687900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.687900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.687900 (E_RNA) where: Base-Base interactions energy: -21.422 where: short stacking energy: -19.127 Base-Backbone interact. energy: -0.001 local terms energy: -35.265659 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -9.925 flat angles C4'-P-C4' energy: -8.299 flat angles P-C4'-P energy: -5.586 tors. eta vs tors. theta energy: -2.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -49.346328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.346328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.346328 (E_RNA) where: Base-Base interactions energy: -19.612 where: short stacking energy: -13.126 Base-Backbone interact. energy: -0.101 local terms energy: -29.633729 where: bonds (distance) C4'-P energy: -6.675 bonds (distance) P-C4' energy: -10.066 flat angles C4'-P-C4' energy: -8.843 flat angles P-C4'-P energy: -5.260 tors. eta vs tors. theta energy: 1.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -100.892225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.892225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.892225 (E_RNA) where: Base-Base interactions energy: -52.747 where: short stacking energy: -27.794 Base-Backbone interact. energy: -0.076 local terms energy: -48.069024 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -11.332 flat angles C4'-P-C4' energy: -10.419 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -6.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -71.768072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.768072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.768072 (E_RNA) where: Base-Base interactions energy: -34.921 where: short stacking energy: -34.921 Base-Backbone interact. energy: -0.003 local terms energy: -36.844154 where: bonds (distance) C4'-P energy: -9.050 bonds (distance) P-C4' energy: -5.233 flat angles C4'-P-C4' energy: -10.854 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -4.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -94.735413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.735413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.735413 (E_RNA) where: Base-Base interactions energy: -54.988 where: short stacking energy: -31.717 Base-Backbone interact. energy: -0.009 local terms energy: -39.739314 where: bonds (distance) C4'-P energy: -7.594 bonds (distance) P-C4' energy: -11.374 flat angles C4'-P-C4' energy: -7.295 flat angles P-C4'-P energy: -7.637 tors. eta vs tors. theta energy: -5.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -95.984805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.984805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.984805 (E_RNA) where: Base-Base interactions energy: -54.104 where: short stacking energy: -32.914 Base-Backbone interact. energy: -0.005 local terms energy: -41.876036 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -9.049 flat angles C4'-P-C4' energy: -8.454 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -6.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -66.500651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.500651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.500651 (E_RNA) where: Base-Base interactions energy: -28.538 where: short stacking energy: -14.644 Base-Backbone interact. energy: -0.027 local terms energy: -37.935668 where: bonds (distance) C4'-P energy: -8.617 bonds (distance) P-C4' energy: -10.655 flat angles C4'-P-C4' energy: -7.410 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -3.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -62.465779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.465779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.465779 (E_RNA) where: Base-Base interactions energy: -28.743 where: short stacking energy: -13.416 Base-Backbone interact. energy: -0.023 local terms energy: -33.699363 where: bonds (distance) C4'-P energy: -7.754 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -9.064 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -1.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -49.346486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.346486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.346486 (E_RNA) where: Base-Base interactions energy: -20.164 where: short stacking energy: -16.233 Base-Backbone interact. energy: -0.092 local terms energy: -29.090680 where: bonds (distance) C4'-P energy: -7.006 bonds (distance) P-C4' energy: -10.180 flat angles C4'-P-C4' energy: -6.725 flat angles P-C4'-P energy: -0.839 tors. eta vs tors. theta energy: -4.341 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: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -57.388792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.388792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.388792 (E_RNA) where: Base-Base interactions energy: -21.710 where: short stacking energy: -21.710 Base-Backbone interact. energy: -0.093 local terms energy: -35.586375 where: bonds (distance) C4'-P energy: -8.269 bonds (distance) P-C4' energy: -9.077 flat angles C4'-P-C4' energy: -10.869 flat angles P-C4'-P energy: -4.152 tors. eta vs tors. theta energy: -3.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -47.556319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.556319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.556319 (E_RNA) where: Base-Base interactions energy: -19.918 where: short stacking energy: -7.973 Base-Backbone interact. energy: -0.305 local terms energy: -27.333530 where: bonds (distance) C4'-P energy: -7.382 bonds (distance) P-C4' energy: -8.048 flat angles C4'-P-C4' energy: -9.488 flat angles P-C4'-P energy: -3.466 tors. eta vs tors. theta energy: 1.051 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: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -51.566226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.566226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.566226 (E_RNA) where: Base-Base interactions energy: -19.502 where: short stacking energy: -19.502 Base-Backbone interact. energy: 0.637 local terms energy: -32.701570 where: bonds (distance) C4'-P energy: -8.190 bonds (distance) P-C4' energy: -9.880 flat angles C4'-P-C4' energy: -7.923 flat angles P-C4'-P energy: -4.717 tors. eta vs tors. theta energy: -1.992 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: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -103.244182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.244182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.244182 (E_RNA) where: Base-Base interactions energy: -59.938 where: short stacking energy: -29.430 Base-Backbone interact. energy: -0.118 local terms energy: -43.187613 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -9.895 flat angles C4'-P-C4' energy: -7.124 flat angles P-C4'-P energy: -5.601 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: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -102.911294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.911294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.911294 (E_RNA) where: Base-Base interactions energy: -61.163 where: short stacking energy: -32.201 Base-Backbone interact. energy: -0.004 local terms energy: -41.743734 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -8.362 flat angles C4'-P-C4' energy: -10.074 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: -6.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -65.480410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.480410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.480410 (E_RNA) where: Base-Base interactions energy: -29.195 where: short stacking energy: -22.862 Base-Backbone interact. energy: -0.019 local terms energy: -36.265789 where: bonds (distance) C4'-P energy: -6.550 bonds (distance) P-C4' energy: -8.690 flat angles C4'-P-C4' energy: -8.297 flat angles P-C4'-P energy: -4.312 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: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -99.132244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.132244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.132244 (E_RNA) where: Base-Base interactions energy: -60.466 where: short stacking energy: -34.401 Base-Backbone interact. energy: -0.003 local terms energy: -38.662846 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -9.815 flat angles C4'-P-C4' energy: -8.612 flat angles P-C4'-P energy: -2.378 tors. eta vs tors. theta energy: -7.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -54.414702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.414702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.414702 (E_RNA) where: Base-Base interactions energy: -25.079 where: short stacking energy: -11.350 Base-Backbone interact. energy: -0.182 local terms energy: -29.152923 where: bonds (distance) C4'-P energy: -7.917 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -4.741 flat angles P-C4'-P energy: -6.104 tors. eta vs tors. theta energy: 0.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -63.879658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.879658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.879658 (E_RNA) where: Base-Base interactions energy: -24.911 where: short stacking energy: -24.911 Base-Backbone interact. energy: -0.001 local terms energy: -38.968259 where: bonds (distance) C4'-P energy: -9.771 bonds (distance) P-C4' energy: -10.000 flat angles C4'-P-C4' energy: -6.548 flat angles P-C4'-P energy: -6.484 tors. eta vs tors. theta energy: -6.165 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: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -59.805366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.805366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.805366 (E_RNA) where: Base-Base interactions energy: -21.407 where: short stacking energy: -20.909 Base-Backbone interact. energy: -0.005 local terms energy: -38.393379 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -9.085 flat angles C4'-P-C4' energy: -8.632 flat angles P-C4'-P energy: -6.124 tors. eta vs tors. theta energy: -4.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -55.581250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.581250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.581250 (E_RNA) where: Base-Base interactions energy: -22.735 where: short stacking energy: -22.735 Base-Backbone interact. energy: -0.011 local terms energy: -32.834869 where: bonds (distance) C4'-P energy: -7.014 bonds (distance) P-C4' energy: -9.181 flat angles C4'-P-C4' energy: -7.045 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: -2.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -50.429980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.429980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.429980 (E_RNA) where: Base-Base interactions energy: -18.642 where: short stacking energy: -18.642 Base-Backbone interact. energy: -0.055 local terms energy: -31.733544 where: bonds (distance) C4'-P energy: -7.920 bonds (distance) P-C4' energy: -10.147 flat angles C4'-P-C4' energy: -8.827 flat angles P-C4'-P energy: -4.865 tors. eta vs tors. theta energy: 0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -46.650652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.650652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.650652 (E_RNA) where: Base-Base interactions energy: -16.611 where: short stacking energy: -11.998 Base-Backbone interact. energy: -0.162 local terms energy: -29.877998 where: bonds (distance) C4'-P energy: -6.874 bonds (distance) P-C4' energy: -9.693 flat angles C4'-P-C4' energy: -7.814 flat angles P-C4'-P energy: -4.837 tors. eta vs tors. theta energy: -0.661 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: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -102.060338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.060338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.060338 (E_RNA) where: Base-Base interactions energy: -58.523 where: short stacking energy: -26.341 Base-Backbone interact. energy: -0.008 local terms energy: -43.529499 where: bonds (distance) C4'-P energy: -8.596 bonds (distance) P-C4' energy: -9.538 flat angles C4'-P-C4' energy: -8.074 flat angles P-C4'-P energy: -5.966 tors. eta vs tors. theta energy: -11.356 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: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -100.450636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.450636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.450636 (E_RNA) where: Base-Base interactions energy: -62.048 where: short stacking energy: -29.357 Base-Backbone interact. energy: -0.002 local terms energy: -38.400688 where: bonds (distance) C4'-P energy: -7.253 bonds (distance) P-C4' energy: -10.197 flat angles C4'-P-C4' energy: -9.171 flat angles P-C4'-P energy: -5.274 tors. eta vs tors. theta energy: -6.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -104.597145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.597145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.597145 (E_RNA) where: Base-Base interactions energy: -65.213 where: short stacking energy: -34.074 Base-Backbone interact. energy: -0.074 local terms energy: -39.309626 where: bonds (distance) C4'-P energy: -8.671 bonds (distance) P-C4' energy: -8.079 flat angles C4'-P-C4' energy: -9.630 flat angles P-C4'-P energy: -5.130 tors. eta vs tors. theta energy: -7.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -63.779398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.779398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.779398 (E_RNA) where: Base-Base interactions energy: -26.406 where: short stacking energy: -22.237 Base-Backbone interact. energy: -0.049 local terms energy: -37.324364 where: bonds (distance) C4'-P energy: -8.650 bonds (distance) P-C4' energy: -10.361 flat angles C4'-P-C4' energy: -9.092 flat angles P-C4'-P energy: -6.512 tors. eta vs tors. theta energy: -2.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -76.022348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.022348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.022348 (E_RNA) where: Base-Base interactions energy: -30.362 where: short stacking energy: -30.362 Base-Backbone interact. energy: -0.032 local terms energy: -45.628911 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -9.591 flat angles C4'-P-C4' energy: -10.545 flat angles P-C4'-P energy: -3.940 tors. eta vs tors. theta energy: -10.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -58.202325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.202325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.202325 (E_RNA) where: Base-Base interactions energy: -24.244 where: short stacking energy: -22.066 Base-Backbone interact. energy: -0.198 local terms energy: -33.760668 where: bonds (distance) C4'-P energy: -8.642 bonds (distance) P-C4' energy: -10.074 flat angles C4'-P-C4' energy: -7.150 flat angles P-C4'-P energy: -3.970 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: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -52.793411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.793411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.793411 (E_RNA) where: Base-Base interactions energy: -23.277 where: short stacking energy: -23.277 Base-Backbone interact. energy: -0.049 local terms energy: -29.467110 where: bonds (distance) C4'-P energy: -6.547 bonds (distance) P-C4' energy: -8.602 flat angles C4'-P-C4' energy: -7.626 flat angles P-C4'-P energy: -4.596 tors. eta vs tors. theta energy: -2.096 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: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -49.124785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.124785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.124785 (E_RNA) where: Base-Base interactions energy: -16.428 where: short stacking energy: -12.057 Base-Backbone interact. energy: 0.146 local terms energy: -32.842138 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -9.266 flat angles C4'-P-C4' energy: -8.047 flat angles P-C4'-P energy: -4.896 tors. eta vs tors. theta energy: -1.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -46.915677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.915677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.915677 (E_RNA) where: Base-Base interactions energy: -19.775 where: short stacking energy: -19.530 Base-Backbone interact. energy: -0.076 local terms energy: -27.065456 where: bonds (distance) C4'-P energy: -5.552 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -7.424 flat angles P-C4'-P energy: -2.991 tors. eta vs tors. theta energy: -1.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -50.632378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.632378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.632378 (E_RNA) where: Base-Base interactions energy: -20.326 where: short stacking energy: -13.950 Base-Backbone interact. energy: 0.771 local terms energy: -31.077159 where: bonds (distance) C4'-P energy: -7.905 bonds (distance) P-C4' energy: -4.794 flat angles C4'-P-C4' energy: -9.794 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: -3.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -106.192032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.192032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.192032 (E_RNA) where: Base-Base interactions energy: -60.489 where: short stacking energy: -32.677 Base-Backbone interact. energy: 0.199 local terms energy: -45.901420 where: bonds (distance) C4'-P energy: -7.987 bonds (distance) P-C4' energy: -8.650 flat angles C4'-P-C4' energy: -8.987 flat angles P-C4'-P energy: -7.466 tors. eta vs tors. theta energy: -12.810 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: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -100.919049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.919049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.919049 (E_RNA) where: Base-Base interactions energy: -56.886 where: short stacking energy: -28.044 Base-Backbone interact. energy: -0.000 local terms energy: -44.032707 where: bonds (distance) C4'-P energy: -9.387 bonds (distance) P-C4' energy: -11.332 flat angles C4'-P-C4' energy: -9.257 flat angles P-C4'-P energy: -4.003 tors. eta vs tors. theta energy: -10.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -96.254598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.254598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.254598 (E_RNA) where: Base-Base interactions energy: -58.493 where: short stacking energy: -23.728 Base-Backbone interact. energy: -0.001 local terms energy: -37.760263 where: bonds (distance) C4'-P energy: -8.694 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -5.968 flat angles P-C4'-P energy: -6.439 tors. eta vs tors. theta energy: -8.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -64.002540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.002540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.002540 (E_RNA) where: Base-Base interactions energy: -31.548 where: short stacking energy: -22.417 Base-Backbone interact. energy: -0.060 local terms energy: -32.395134 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -5.780 flat angles P-C4'-P energy: -4.994 tors. eta vs tors. theta energy: -3.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -79.972467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.972467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.972467 (E_RNA) where: Base-Base interactions energy: -39.843 where: short stacking energy: -20.977 Base-Backbone interact. energy: 0.296 local terms energy: -40.425771 where: bonds (distance) C4'-P energy: -8.323 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -7.486 flat angles P-C4'-P energy: -6.368 tors. eta vs tors. theta energy: -7.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -59.786568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.786568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.786568 (E_RNA) where: Base-Base interactions energy: -21.217 where: short stacking energy: -21.217 Base-Backbone interact. energy: -0.133 local terms energy: -38.436339 where: bonds (distance) C4'-P energy: -7.787 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -7.440 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -4.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -57.868426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.868426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.868426 (E_RNA) where: Base-Base interactions energy: -19.201 where: short stacking energy: -19.201 Base-Backbone interact. energy: -0.048 local terms energy: -38.619682 where: bonds (distance) C4'-P energy: -7.772 bonds (distance) P-C4' energy: -10.172 flat angles C4'-P-C4' energy: -5.860 flat angles P-C4'-P energy: -5.885 tors. eta vs tors. theta energy: -8.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -53.920384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.920384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.920384 (E_RNA) where: Base-Base interactions energy: -23.697 where: short stacking energy: -22.101 Base-Backbone interact. energy: -0.106 local terms energy: -30.117220 where: bonds (distance) C4'-P energy: -4.733 bonds (distance) P-C4' energy: -10.150 flat angles C4'-P-C4' energy: -6.681 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -2.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -52.210180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.210180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.210180 (E_RNA) where: Base-Base interactions energy: -13.771 where: short stacking energy: -13.771 Base-Backbone interact. energy: -0.144 local terms energy: -38.295253 where: bonds (distance) C4'-P energy: -7.436 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -8.910 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -4.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -45.596775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.596775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.596775 (E_RNA) where: Base-Base interactions energy: -19.677 where: short stacking energy: -19.677 Base-Backbone interact. energy: -0.029 local terms energy: -25.890184 where: bonds (distance) C4'-P energy: -5.465 bonds (distance) P-C4' energy: -8.816 flat angles C4'-P-C4' energy: -8.264 flat angles P-C4'-P energy: -4.446 tors. eta vs tors. theta energy: 1.101 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: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -93.232046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.232046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.232046 (E_RNA) where: Base-Base interactions energy: -49.104 where: short stacking energy: -23.027 Base-Backbone interact. energy: -0.003 local terms energy: -44.124931 where: bonds (distance) C4'-P energy: -8.099 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -9.389 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -8.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -96.706682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.706682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.706682 (E_RNA) where: Base-Base interactions energy: -61.754 where: short stacking energy: -32.003 Base-Backbone interact. energy: -0.080 local terms energy: -34.872109 where: bonds (distance) C4'-P energy: -7.958 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -7.753 flat angles P-C4'-P energy: -2.548 tors. eta vs tors. theta energy: -6.165 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: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -96.457500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.457500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.457500 (E_RNA) where: Base-Base interactions energy: -52.365 where: short stacking energy: -26.129 Base-Backbone interact. energy: -0.552 local terms energy: -43.540239 where: bonds (distance) C4'-P energy: -5.591 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -10.668 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -8.917 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: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -61.924653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.924653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.924653 (E_RNA) where: Base-Base interactions energy: -31.635 where: short stacking energy: -20.404 Base-Backbone interact. energy: -0.346 local terms energy: -29.944405 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -7.080 flat angles P-C4'-P energy: -3.083 tors. eta vs tors. theta energy: -0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -67.358627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.358627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.358627 (E_RNA) where: Base-Base interactions energy: -22.497 where: short stacking energy: -22.497 Base-Backbone interact. energy: -0.089 local terms energy: -44.773143 where: bonds (distance) C4'-P energy: -9.102 bonds (distance) P-C4' energy: -9.595 flat angles C4'-P-C4' energy: -9.197 flat angles P-C4'-P energy: -7.056 tors. eta vs tors. theta energy: -9.824 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: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -71.098641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.098641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.098641 (E_RNA) where: Base-Base interactions energy: -37.044 where: short stacking energy: -13.857 Base-Backbone interact. energy: -0.044 local terms energy: -34.010439 where: bonds (distance) C4'-P energy: -9.730 bonds (distance) P-C4' energy: -8.315 flat angles C4'-P-C4' energy: -7.689 flat angles P-C4'-P energy: -6.267 tors. eta vs tors. theta energy: -2.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -51.768858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.768858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.768858 (E_RNA) where: Base-Base interactions energy: -24.228 where: short stacking energy: -22.719 Base-Backbone interact. energy: -0.233 local terms energy: -27.307964 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -8.849 flat angles C4'-P-C4' energy: -5.319 flat angles P-C4'-P energy: -3.202 tors. eta vs tors. theta energy: -0.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -56.116613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.116613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.116613 (E_RNA) where: Base-Base interactions energy: -22.833 where: short stacking energy: -13.161 Base-Backbone interact. energy: -0.087 local terms energy: -33.196674 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -7.847 flat angles P-C4'-P energy: -4.026 tors. eta vs tors. theta energy: -2.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -58.405291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.405291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.405291 (E_RNA) where: Base-Base interactions energy: -24.702 where: short stacking energy: -19.126 Base-Backbone interact. energy: 2.390 local terms energy: -36.093686 where: bonds (distance) C4'-P energy: -8.480 bonds (distance) P-C4' energy: -9.432 flat angles C4'-P-C4' energy: -8.597 flat angles P-C4'-P energy: -5.430 tors. eta vs tors. theta energy: -4.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -48.705713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.705713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.705713 (E_RNA) where: Base-Base interactions energy: -15.115 where: short stacking energy: -15.115 Base-Backbone interact. energy: -0.097 local terms energy: -33.493715 where: bonds (distance) C4'-P energy: -5.685 bonds (distance) P-C4' energy: -9.538 flat angles C4'-P-C4' energy: -8.366 flat angles P-C4'-P energy: -7.459 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: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -97.388367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.388367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.388367 (E_RNA) where: Base-Base interactions energy: -54.146 where: short stacking energy: -27.587 Base-Backbone interact. energy: -0.798 local terms energy: -42.444083 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -8.697 flat angles C4'-P-C4' energy: -9.320 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -7.213 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: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -93.447660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.447660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.447660 (E_RNA) where: Base-Base interactions energy: -58.793 where: short stacking energy: -23.721 Base-Backbone interact. energy: -1.424 local terms energy: -33.230257 where: bonds (distance) C4'-P energy: -5.684 bonds (distance) P-C4' energy: -9.696 flat angles C4'-P-C4' energy: -8.335 flat angles P-C4'-P energy: -5.302 tors. eta vs tors. theta energy: -4.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -97.418363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.418363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.418363 (E_RNA) where: Base-Base interactions energy: -58.596 where: short stacking energy: -27.605 Base-Backbone interact. energy: -0.006 local terms energy: -38.816503 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -8.534 flat angles P-C4'-P energy: -4.952 tors. eta vs tors. theta energy: -6.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -77.462458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.462458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.462458 (E_RNA) where: Base-Base interactions energy: -34.585 where: short stacking energy: -32.686 Base-Backbone interact. energy: -0.000 local terms energy: -42.877155 where: bonds (distance) C4'-P energy: -9.887 bonds (distance) P-C4' energy: -9.693 flat angles C4'-P-C4' energy: -8.766 flat angles P-C4'-P energy: -5.814 tors. eta vs tors. theta energy: -8.718 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: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -80.170659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.170659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.170659 (E_RNA) where: Base-Base interactions energy: -43.346 where: short stacking energy: -23.478 Base-Backbone interact. energy: -0.126 local terms energy: -36.699181 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -9.101 flat angles C4'-P-C4' energy: -7.888 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -2.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -69.288420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.288420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.288420 (E_RNA) where: Base-Base interactions energy: -38.823 where: short stacking energy: -21.359 Base-Backbone interact. energy: -0.157 local terms energy: -30.308920 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -6.733 flat angles C4'-P-C4' energy: -9.576 flat angles P-C4'-P energy: -1.636 tors. eta vs tors. theta energy: -2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -60.487207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.487207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.487207 (E_RNA) where: Base-Base interactions energy: -24.723 where: short stacking energy: -23.818 Base-Backbone interact. energy: -0.103 local terms energy: -35.662003 where: bonds (distance) C4'-P energy: -7.474 bonds (distance) P-C4' energy: -7.088 flat angles C4'-P-C4' energy: -8.433 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -5.891 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: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -62.415772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.415772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.415772 (E_RNA) where: Base-Base interactions energy: -29.526 where: short stacking energy: -21.212 Base-Backbone interact. energy: -0.118 local terms energy: -32.771881 where: bonds (distance) C4'-P energy: -9.237 bonds (distance) P-C4' energy: -7.048 flat angles C4'-P-C4' energy: -7.131 flat angles P-C4'-P energy: -5.165 tors. eta vs tors. theta energy: -4.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -50.008859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.008859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.008859 (E_RNA) where: Base-Base interactions energy: -15.294 where: short stacking energy: -14.994 Base-Backbone interact. energy: -0.188 local terms energy: -34.526985 where: bonds (distance) C4'-P energy: -7.520 bonds (distance) P-C4' energy: -10.437 flat angles C4'-P-C4' energy: -8.375 flat angles P-C4'-P energy: -5.789 tors. eta vs tors. theta energy: -2.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -44.164817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.164817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.164817 (E_RNA) where: Base-Base interactions energy: -19.636 where: short stacking energy: -19.636 Base-Backbone interact. energy: -0.094 local terms energy: -24.435006 where: bonds (distance) C4'-P energy: -5.693 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: 0.437 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: -2.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -104.930288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.930288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.930288 (E_RNA) where: Base-Base interactions energy: -64.509 where: short stacking energy: -34.969 Base-Backbone interact. energy: -0.030 local terms energy: -40.392067 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -8.267 flat angles C4'-P-C4' energy: -8.492 flat angles P-C4'-P energy: -6.428 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: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -102.390165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.390165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.390165 (E_RNA) where: Base-Base interactions energy: -64.824 where: short stacking energy: -26.984 Base-Backbone interact. energy: -0.060 local terms energy: -37.505950 where: bonds (distance) C4'-P energy: -9.386 bonds (distance) P-C4' energy: -10.180 flat angles C4'-P-C4' energy: -8.924 flat angles P-C4'-P energy: -2.043 tors. eta vs tors. theta energy: -6.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -96.104226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.104226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.104226 (E_RNA) where: Base-Base interactions energy: -60.468 where: short stacking energy: -26.896 Base-Backbone interact. energy: -0.206 local terms energy: -35.429461 where: bonds (distance) C4'-P energy: -9.734 bonds (distance) P-C4' energy: -9.147 flat angles C4'-P-C4' energy: -7.480 flat angles P-C4'-P energy: -3.955 tors. eta vs tors. theta energy: -5.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -64.705835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.705835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.705835 (E_RNA) where: Base-Base interactions energy: -29.114 where: short stacking energy: -17.553 Base-Backbone interact. energy: -0.095 local terms energy: -35.497266 where: bonds (distance) C4'-P energy: -10.794 bonds (distance) P-C4' energy: -7.045 flat angles C4'-P-C4' energy: -9.050 flat angles P-C4'-P energy: -5.243 tors. eta vs tors. theta energy: -3.365 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: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -75.146316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.146316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.146316 (E_RNA) where: Base-Base interactions energy: -41.402 where: short stacking energy: -15.006 Base-Backbone interact. energy: -0.616 local terms energy: -33.128585 where: bonds (distance) C4'-P energy: -5.384 bonds (distance) P-C4' energy: -9.792 flat angles C4'-P-C4' energy: -7.569 flat angles P-C4'-P energy: -6.968 tors. eta vs tors. theta energy: -3.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -83.375783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.375783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.375783 (E_RNA) where: Base-Base interactions energy: -55.673 where: short stacking energy: -22.987 Base-Backbone interact. energy: -0.084 local terms energy: -27.618516 where: bonds (distance) C4'-P energy: -7.121 bonds (distance) P-C4' energy: -7.233 flat angles C4'-P-C4' energy: -4.748 flat angles P-C4'-P energy: -4.821 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -68.145918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.145918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.145918 (E_RNA) where: Base-Base interactions energy: -39.149 where: short stacking energy: -23.391 Base-Backbone interact. energy: -0.176 local terms energy: -28.820961 where: bonds (distance) C4'-P energy: -7.288 bonds (distance) P-C4' energy: -8.165 flat angles C4'-P-C4' energy: -6.253 flat angles P-C4'-P energy: -4.466 tors. eta vs tors. theta energy: -2.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -53.575896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.575896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.575896 (E_RNA) where: Base-Base interactions energy: -21.078 where: short stacking energy: -17.320 Base-Backbone interact. energy: -0.417 local terms energy: -32.081223 where: bonds (distance) C4'-P energy: -8.802 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -6.704 flat angles P-C4'-P energy: -5.866 tors. eta vs tors. theta energy: -1.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -58.320593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.320593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.320593 (E_RNA) where: Base-Base interactions energy: -23.525 where: short stacking energy: -22.916 Base-Backbone interact. energy: -0.150 local terms energy: -34.645826 where: bonds (distance) C4'-P energy: -7.238 bonds (distance) P-C4' energy: -9.150 flat angles C4'-P-C4' energy: -7.453 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -2.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -48.796253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.796253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.796253 (E_RNA) where: Base-Base interactions energy: -18.306 where: short stacking energy: -11.309 Base-Backbone interact. energy: -0.199 local terms energy: -30.291795 where: bonds (distance) C4'-P energy: -9.671 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -5.265 flat angles P-C4'-P energy: -4.702 tors. eta vs tors. theta energy: 0.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -106.535465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.535465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.535465 (E_RNA) where: Base-Base interactions energy: -61.338 where: short stacking energy: -33.949 Base-Backbone interact. energy: -0.012 local terms energy: -45.185563 where: bonds (distance) C4'-P energy: -8.268 bonds (distance) P-C4' energy: -10.376 flat angles C4'-P-C4' energy: -10.126 flat angles P-C4'-P energy: -6.711 tors. eta vs tors. theta energy: -9.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -104.355540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.355540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.355540 (E_RNA) where: Base-Base interactions energy: -68.070 where: short stacking energy: -37.358 Base-Backbone interact. energy: -0.023 local terms energy: -36.262904 where: bonds (distance) C4'-P energy: -7.747 bonds (distance) P-C4' energy: -5.617 flat angles C4'-P-C4' energy: -8.604 flat angles P-C4'-P energy: -5.388 tors. eta vs tors. theta energy: -8.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -94.204835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.204835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.204835 (E_RNA) where: Base-Base interactions energy: -55.923 where: short stacking energy: -26.018 Base-Backbone interact. energy: -0.000 local terms energy: -38.281927 where: bonds (distance) C4'-P energy: -8.179 bonds (distance) P-C4' energy: -10.464 flat angles C4'-P-C4' energy: -6.131 flat angles P-C4'-P energy: -6.991 tors. eta vs tors. theta energy: -6.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -87.793385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.793385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.793385 (E_RNA) where: Base-Base interactions energy: -41.122 where: short stacking energy: -26.556 Base-Backbone interact. energy: -0.000 local terms energy: -46.671037 where: bonds (distance) C4'-P energy: -8.153 bonds (distance) P-C4' energy: -10.376 flat angles C4'-P-C4' energy: -10.192 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -9.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -58.288881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.288881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.288881 (E_RNA) where: Base-Base interactions energy: -24.559 where: short stacking energy: -23.750 Base-Backbone interact. energy: -0.001 local terms energy: -33.729220 where: bonds (distance) C4'-P energy: -7.752 bonds (distance) P-C4' energy: -8.827 flat angles C4'-P-C4' energy: -3.720 flat angles P-C4'-P energy: -5.537 tors. eta vs tors. theta energy: -7.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -71.813073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.813073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.813073 (E_RNA) where: Base-Base interactions energy: -38.027 where: short stacking energy: -31.094 Base-Backbone interact. energy: -0.057 local terms energy: -33.729161 where: bonds (distance) C4'-P energy: -6.456 bonds (distance) P-C4' energy: -7.455 flat angles C4'-P-C4' energy: -8.719 flat angles P-C4'-P energy: -4.887 tors. eta vs tors. theta energy: -6.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -82.358861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.358861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.358861 (E_RNA) where: Base-Base interactions energy: -44.657 where: short stacking energy: -20.821 Base-Backbone interact. energy: -0.459 local terms energy: -37.242591 where: bonds (distance) C4'-P energy: -8.881 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -10.890 flat angles P-C4'-P energy: -2.821 tors. eta vs tors. theta energy: -6.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -61.745407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.745407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.745407 (E_RNA) where: Base-Base interactions energy: -29.070 where: short stacking energy: -25.873 Base-Backbone interact. energy: -0.103 local terms energy: -32.572090 where: bonds (distance) C4'-P energy: -8.439 bonds (distance) P-C4' energy: -5.716 flat angles C4'-P-C4' energy: -5.874 flat angles P-C4'-P energy: -4.862 tors. eta vs tors. theta energy: -7.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -42.671770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.671770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.671770 (E_RNA) where: Base-Base interactions energy: -14.809 where: short stacking energy: -10.939 Base-Backbone interact. energy: -1.157 local terms energy: -26.705216 where: bonds (distance) C4'-P energy: -7.287 bonds (distance) P-C4' energy: -9.408 flat angles C4'-P-C4' energy: -3.996 flat angles P-C4'-P energy: -5.065 tors. eta vs tors. theta energy: -0.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -71.898298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.898298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.898298 (E_RNA) where: Base-Base interactions energy: -43.905 where: short stacking energy: -21.858 Base-Backbone interact. energy: -0.708 local terms energy: -27.285013 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -6.252 flat angles C4'-P-C4' energy: -8.127 flat angles P-C4'-P energy: 0.519 tors. eta vs tors. theta energy: -3.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -108.260592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.260592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.260592 (E_RNA) where: Base-Base interactions energy: -67.973 where: short stacking energy: -36.809 Base-Backbone interact. energy: -0.105 local terms energy: -40.183301 where: bonds (distance) C4'-P energy: -7.436 bonds (distance) P-C4' energy: -9.541 flat angles C4'-P-C4' energy: -9.392 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -6.775 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: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -96.354828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.354828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.354828 (E_RNA) where: Base-Base interactions energy: -54.679 where: short stacking energy: -25.679 Base-Backbone interact. energy: -0.120 local terms energy: -41.555975 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -8.111 flat angles C4'-P-C4' energy: -8.127 flat angles P-C4'-P energy: -4.915 tors. eta vs tors. theta energy: -10.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -94.711526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.711526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.711526 (E_RNA) where: Base-Base interactions energy: -56.245 where: short stacking energy: -23.992 Base-Backbone interact. energy: -0.004 local terms energy: -38.463035 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -10.147 flat angles C4'-P-C4' energy: -5.987 flat angles P-C4'-P energy: -3.929 tors. eta vs tors. theta energy: -8.588 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: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -71.712029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.712029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.712029 (E_RNA) where: Base-Base interactions energy: -28.576 where: short stacking energy: -28.576 Base-Backbone interact. energy: 0.373 local terms energy: -43.508906 where: bonds (distance) C4'-P energy: -9.105 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -10.738 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -5.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -61.447962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.447962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.447962 (E_RNA) where: Base-Base interactions energy: -30.418 where: short stacking energy: -25.218 Base-Backbone interact. energy: -0.259 local terms energy: -30.770642 where: bonds (distance) C4'-P energy: -6.119 bonds (distance) P-C4' energy: -9.649 flat angles C4'-P-C4' energy: -6.318 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: -1.749 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: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -78.280361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.280361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.280361 (E_RNA) where: Base-Base interactions energy: -43.393 where: short stacking energy: -16.285 Base-Backbone interact. energy: -0.104 local terms energy: -34.782776 where: bonds (distance) C4'-P energy: -9.042 bonds (distance) P-C4' energy: -9.370 flat angles C4'-P-C4' energy: -8.091 flat angles P-C4'-P energy: -5.607 tors. eta vs tors. theta energy: -2.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -57.544199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.544199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.544199 (E_RNA) where: Base-Base interactions energy: -22.071 where: short stacking energy: -18.254 Base-Backbone interact. energy: -0.000 local terms energy: -35.473234 where: bonds (distance) C4'-P energy: -7.031 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -9.256 flat angles P-C4'-P energy: -4.274 tors. eta vs tors. theta energy: -4.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -55.971206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.971206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.971206 (E_RNA) where: Base-Base interactions energy: -24.732 where: short stacking energy: -17.519 Base-Backbone interact. energy: -0.690 local terms energy: -30.549335 where: bonds (distance) C4'-P energy: -5.532 bonds (distance) P-C4' energy: -6.004 flat angles C4'-P-C4' energy: -9.443 flat angles P-C4'-P energy: -3.801 tors. eta vs tors. theta energy: -5.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -56.792146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.792146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.792146 (E_RNA) where: Base-Base interactions energy: -27.403 where: short stacking energy: -25.043 Base-Backbone interact. energy: 0.197 local terms energy: -29.586377 where: bonds (distance) C4'-P energy: -7.876 bonds (distance) P-C4' energy: -9.445 flat angles C4'-P-C4' energy: -8.742 flat angles P-C4'-P energy: -1.462 tors. eta vs tors. theta energy: -2.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -47.454034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.454034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.454034 (E_RNA) where: Base-Base interactions energy: -13.327 where: short stacking energy: -12.615 Base-Backbone interact. energy: -0.000 local terms energy: -34.126456 where: bonds (distance) C4'-P energy: -6.050 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -6.869 flat angles P-C4'-P energy: -4.350 tors. eta vs tors. theta energy: -5.992 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: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -97.363917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.363917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.363917 (E_RNA) where: Base-Base interactions energy: -57.755 where: short stacking energy: -31.606 Base-Backbone interact. energy: -0.001 local terms energy: -39.607698 where: bonds (distance) C4'-P energy: -7.179 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -9.442 flat angles P-C4'-P energy: -6.169 tors. eta vs tors. theta energy: -8.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -103.548406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.548406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.548406 (E_RNA) where: Base-Base interactions energy: -66.600 where: short stacking energy: -34.504 Base-Backbone interact. energy: -0.010 local terms energy: -36.938340 where: bonds (distance) C4'-P energy: -8.330 bonds (distance) P-C4' energy: -9.858 flat angles C4'-P-C4' energy: -6.953 flat angles P-C4'-P energy: -3.216 tors. eta vs tors. theta energy: -8.580 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: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -88.863965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.863965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.863965 (E_RNA) where: Base-Base interactions energy: -46.240 where: short stacking energy: -22.409 Base-Backbone interact. energy: -0.019 local terms energy: -42.604257 where: bonds (distance) C4'-P energy: -9.291 bonds (distance) P-C4' energy: -10.647 flat angles C4'-P-C4' energy: -9.646 flat angles P-C4'-P energy: -6.255 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: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -85.253963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.253963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.253963 (E_RNA) where: Base-Base interactions energy: -41.970 where: short stacking energy: -27.704 Base-Backbone interact. energy: -0.144 local terms energy: -43.140653 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -9.546 flat angles C4'-P-C4' energy: -9.252 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -7.258 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: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -60.617397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.617397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.617397 (E_RNA) where: Base-Base interactions energy: -28.341 where: short stacking energy: -27.548 Base-Backbone interact. energy: -0.133 local terms energy: -32.143502 where: bonds (distance) C4'-P energy: -6.989 bonds (distance) P-C4' energy: -8.281 flat angles C4'-P-C4' energy: -8.515 flat angles P-C4'-P energy: -3.389 tors. eta vs tors. theta energy: -4.969 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: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -80.923708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.923708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.923708 (E_RNA) where: Base-Base interactions energy: -48.175 where: short stacking energy: -25.273 Base-Backbone interact. energy: -0.017 local terms energy: -32.732047 where: bonds (distance) C4'-P energy: -6.042 bonds (distance) P-C4' energy: -10.361 flat angles C4'-P-C4' energy: -4.666 flat angles P-C4'-P energy: -3.910 tors. eta vs tors. theta energy: -7.753 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: 35 Temperature: 1.200000 Total energy: -56.946300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.946300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.946300 (E_RNA) where: Base-Base interactions energy: -24.617 where: short stacking energy: -19.410 Base-Backbone interact. energy: -0.515 local terms energy: -31.814124 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -11.357 flat angles C4'-P-C4' energy: -8.330 flat angles P-C4'-P energy: -3.346 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: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -49.682477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.682477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.682477 (E_RNA) where: Base-Base interactions energy: -21.855 where: short stacking energy: -21.855 Base-Backbone interact. energy: -0.007 local terms energy: -27.820661 where: bonds (distance) C4'-P energy: -5.143 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -6.484 flat angles P-C4'-P energy: -4.984 tors. eta vs tors. theta energy: -3.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -51.580367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.580367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.580367 (E_RNA) where: Base-Base interactions energy: -17.616 where: short stacking energy: -17.616 Base-Backbone interact. energy: -0.013 local terms energy: -33.951338 where: bonds (distance) C4'-P energy: -9.060 bonds (distance) P-C4' energy: -8.818 flat angles C4'-P-C4' energy: -8.874 flat angles P-C4'-P energy: -5.842 tors. eta vs tors. theta energy: -1.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -50.027458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.027458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.027458 (E_RNA) where: Base-Base interactions energy: -20.288 where: short stacking energy: -13.774 Base-Backbone interact. energy: -0.253 local terms energy: -29.486146 where: bonds (distance) C4'-P energy: -5.987 bonds (distance) P-C4' energy: -9.743 flat angles C4'-P-C4' energy: -3.856 flat angles P-C4'-P energy: -4.067 tors. eta vs tors. theta energy: -5.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -101.236536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.236536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.236536 (E_RNA) where: Base-Base interactions energy: -60.979 where: short stacking energy: -28.306 Base-Backbone interact. energy: -0.139 local terms energy: -40.118746 where: bonds (distance) C4'-P energy: -8.420 bonds (distance) P-C4' energy: -9.985 flat angles C4'-P-C4' energy: -9.381 flat angles P-C4'-P energy: -4.818 tors. eta vs tors. theta energy: -7.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -102.831567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.831567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.831567 (E_RNA) where: Base-Base interactions energy: -60.666 where: short stacking energy: -28.629 Base-Backbone interact. energy: 0.112 local terms energy: -42.277034 where: bonds (distance) C4'-P energy: -9.374 bonds (distance) P-C4' energy: -7.590 flat angles C4'-P-C4' energy: -7.126 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -10.477 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: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -87.812071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.812071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.812071 (E_RNA) where: Base-Base interactions energy: -58.408 where: short stacking energy: -24.258 Base-Backbone interact. energy: 0.363 local terms energy: -29.767352 where: bonds (distance) C4'-P energy: -4.903 bonds (distance) P-C4' energy: -10.098 flat angles C4'-P-C4' energy: -7.474 flat angles P-C4'-P energy: -3.313 tors. eta vs tors. theta energy: -3.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -68.664416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.664416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.664416 (E_RNA) where: Base-Base interactions energy: -37.260 where: short stacking energy: -19.668 Base-Backbone interact. energy: -0.039 local terms energy: -31.365780 where: bonds (distance) C4'-P energy: -7.717 bonds (distance) P-C4' energy: -7.576 flat angles C4'-P-C4' energy: -6.247 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: -2.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -64.219285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.219285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.219285 (E_RNA) where: Base-Base interactions energy: -32.015 where: short stacking energy: -22.107 Base-Backbone interact. energy: -0.001 local terms energy: -32.203317 where: bonds (distance) C4'-P energy: -8.356 bonds (distance) P-C4' energy: -10.168 flat angles C4'-P-C4' energy: -6.736 flat angles P-C4'-P energy: -3.338 tors. eta vs tors. theta energy: -3.606 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: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -64.649837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.649837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.649837 (E_RNA) where: Base-Base interactions energy: -25.249 where: short stacking energy: -20.426 Base-Backbone interact. energy: -0.067 local terms energy: -39.333806 where: bonds (distance) C4'-P energy: -8.683 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -6.026 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -7.560 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: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -49.116899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.116899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.116899 (E_RNA) where: Base-Base interactions energy: -19.247 where: short stacking energy: -19.247 Base-Backbone interact. energy: -0.087 local terms energy: -29.783039 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -7.298 flat angles C4'-P-C4' energy: -6.812 flat angles P-C4'-P energy: -4.111 tors. eta vs tors. theta energy: -1.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -58.090322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.090322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.090322 (E_RNA) where: Base-Base interactions energy: -26.662 where: short stacking energy: -24.105 Base-Backbone interact. energy: -0.123 local terms energy: -31.304644 where: bonds (distance) C4'-P energy: -8.224 bonds (distance) P-C4' energy: -7.843 flat angles C4'-P-C4' energy: -4.981 flat angles P-C4'-P energy: -3.155 tors. eta vs tors. theta energy: -7.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -53.383666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.383666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.383666 (E_RNA) where: Base-Base interactions energy: -20.211 where: short stacking energy: -11.996 Base-Backbone interact. energy: -0.191 local terms energy: -32.981763 where: bonds (distance) C4'-P energy: -9.204 bonds (distance) P-C4' energy: -9.280 flat angles C4'-P-C4' energy: -9.334 flat angles P-C4'-P energy: -3.314 tors. eta vs tors. theta energy: -1.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -52.815821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.815821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.815821 (E_RNA) where: Base-Base interactions energy: -18.953 where: short stacking energy: -17.026 Base-Backbone interact. energy: -0.040 local terms energy: -33.823251 where: bonds (distance) C4'-P energy: -7.328 bonds (distance) P-C4' energy: -9.637 flat angles C4'-P-C4' energy: -8.109 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -1.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -106.893177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.893177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.893177 (E_RNA) where: Base-Base interactions energy: -65.697 where: short stacking energy: -31.507 Base-Backbone interact. energy: -0.001 local terms energy: -41.194654 where: bonds (distance) C4'-P energy: -9.903 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -9.624 flat angles P-C4'-P energy: -3.991 tors. eta vs tors. theta energy: -6.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -105.198580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.198580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.198580 (E_RNA) where: Base-Base interactions energy: -63.793 where: short stacking energy: -30.630 Base-Backbone interact. energy: -0.028 local terms energy: -41.376662 where: bonds (distance) C4'-P energy: -7.034 bonds (distance) P-C4' energy: -6.966 flat angles C4'-P-C4' energy: -8.634 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -11.178 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: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -96.306774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.306774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.306774 (E_RNA) where: Base-Base interactions energy: -59.473 where: short stacking energy: -28.827 Base-Backbone interact. energy: -0.037 local terms energy: -36.797238 where: bonds (distance) C4'-P energy: -8.012 bonds (distance) P-C4' energy: -10.205 flat angles C4'-P-C4' energy: -7.741 flat angles P-C4'-P energy: -2.114 tors. eta vs tors. theta energy: -8.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -61.653393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.653393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.653393 (E_RNA) where: Base-Base interactions energy: -26.439 where: short stacking energy: -26.439 Base-Backbone interact. energy: -0.018 local terms energy: -35.195826 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -8.908 flat angles C4'-P-C4' energy: -9.333 flat angles P-C4'-P energy: -3.446 tors. eta vs tors. theta energy: -4.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -58.785508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.785508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.785508 (E_RNA) where: Base-Base interactions energy: -22.893 where: short stacking energy: -22.893 Base-Backbone interact. energy: -0.001 local terms energy: -35.891286 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -6.050 flat angles P-C4'-P energy: -5.020 tors. eta vs tors. theta energy: -4.096 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: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -58.560245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.560245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.560245 (E_RNA) where: Base-Base interactions energy: -25.710 where: short stacking energy: -25.710 Base-Backbone interact. energy: -0.000 local terms energy: -32.849599 where: bonds (distance) C4'-P energy: -5.429 bonds (distance) P-C4' energy: -9.528 flat angles C4'-P-C4' energy: -6.411 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -4.957 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: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -58.079315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.079315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.079315 (E_RNA) where: Base-Base interactions energy: -21.730 where: short stacking energy: -21.068 Base-Backbone interact. energy: -0.969 local terms energy: -35.380204 where: bonds (distance) C4'-P energy: -7.245 bonds (distance) P-C4' energy: -8.534 flat angles C4'-P-C4' energy: -7.326 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -4.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -53.774050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.774050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.774050 (E_RNA) where: Base-Base interactions energy: -21.270 where: short stacking energy: -15.325 Base-Backbone interact. energy: -0.061 local terms energy: -32.443612 where: bonds (distance) C4'-P energy: -9.643 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -8.459 flat angles P-C4'-P energy: -3.285 tors. eta vs tors. theta energy: -0.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -55.407701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.407701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.407701 (E_RNA) where: Base-Base interactions energy: -28.038 where: short stacking energy: -18.268 Base-Backbone interact. energy: -0.059 local terms energy: -27.310378 where: bonds (distance) C4'-P energy: -7.433 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -5.868 flat angles P-C4'-P energy: -4.776 tors. eta vs tors. theta energy: -0.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -48.116057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.116057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.116057 (E_RNA) where: Base-Base interactions energy: -18.647 where: short stacking energy: -10.320 Base-Backbone interact. energy: -0.139 local terms energy: -29.330674 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -7.024 flat angles P-C4'-P energy: -6.127 tors. eta vs tors. theta energy: 3.218 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: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -107.521509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.521509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.521509 (E_RNA) where: Base-Base interactions energy: -65.256 where: short stacking energy: -33.672 Base-Backbone interact. energy: -0.098 local terms energy: -42.167876 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -6.120 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -8.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -100.585737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.585737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.585737 (E_RNA) where: Base-Base interactions energy: -59.375 where: short stacking energy: -30.915 Base-Backbone interact. energy: -0.001 local terms energy: -41.210193 where: bonds (distance) C4'-P energy: -5.034 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -10.231 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -9.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -96.005121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.005121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.005121 (E_RNA) where: Base-Base interactions energy: -55.470 where: short stacking energy: -31.303 Base-Backbone interact. energy: -1.243 local terms energy: -39.292066 where: bonds (distance) C4'-P energy: -7.109 bonds (distance) P-C4' energy: -11.357 flat angles C4'-P-C4' energy: -9.720 flat angles P-C4'-P energy: -2.368 tors. eta vs tors. theta energy: -8.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -75.883894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.883894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.883894 (E_RNA) where: Base-Base interactions energy: -34.945 where: short stacking energy: -34.945 Base-Backbone interact. energy: -0.000 local terms energy: -40.938672 where: bonds (distance) C4'-P energy: -6.990 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -10.673 flat angles P-C4'-P energy: -4.187 tors. eta vs tors. theta energy: -11.051 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: 38 Temperature: 1.100000 Total energy: -64.029866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.029866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.029866 (E_RNA) where: Base-Base interactions energy: -27.357 where: short stacking energy: -21.864 Base-Backbone interact. energy: -0.001 local terms energy: -36.672350 where: bonds (distance) C4'-P energy: -9.768 bonds (distance) P-C4' energy: -9.034 flat angles C4'-P-C4' energy: -5.663 flat angles P-C4'-P energy: -8.857 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: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -62.515991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.515991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.515991 (E_RNA) where: Base-Base interactions energy: -27.837 where: short stacking energy: -27.837 Base-Backbone interact. energy: -0.021 local terms energy: -34.658472 where: bonds (distance) C4'-P energy: -7.160 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -4.724 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -7.667 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: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -55.669544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.669544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.669544 (E_RNA) where: Base-Base interactions energy: -23.546 where: short stacking energy: -21.941 Base-Backbone interact. energy: -0.097 local terms energy: -32.026983 where: bonds (distance) C4'-P energy: -7.072 bonds (distance) P-C4' energy: -8.291 flat angles C4'-P-C4' energy: -8.765 flat angles P-C4'-P energy: -3.086 tors. eta vs tors. theta energy: -4.814 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: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -54.716099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.716099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.716099 (E_RNA) where: Base-Base interactions energy: -16.581 where: short stacking energy: -16.581 Base-Backbone interact. energy: -0.079 local terms energy: -38.056059 where: bonds (distance) C4'-P energy: -9.415 bonds (distance) P-C4' energy: -8.904 flat angles C4'-P-C4' energy: -8.739 flat angles P-C4'-P energy: -6.298 tors. eta vs tors. theta energy: -4.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -59.789714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.789714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.789714 (E_RNA) where: Base-Base interactions energy: -23.744 where: short stacking energy: -23.456 Base-Backbone interact. energy: -0.000 local terms energy: -36.046049 where: bonds (distance) C4'-P energy: -7.230 bonds (distance) P-C4' energy: -7.476 flat angles C4'-P-C4' energy: -6.807 flat angles P-C4'-P energy: -5.139 tors. eta vs tors. theta energy: -9.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -47.266488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.266488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.266488 (E_RNA) where: Base-Base interactions energy: -16.291 where: short stacking energy: -11.846 Base-Backbone interact. energy: -0.314 local terms energy: -30.661197 where: bonds (distance) C4'-P energy: -9.366 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -8.909 flat angles P-C4'-P energy: -2.156 tors. eta vs tors. theta energy: 0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -106.507912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.507912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.507912 (E_RNA) where: Base-Base interactions energy: -62.187 where: short stacking energy: -29.462 Base-Backbone interact. energy: -0.001 local terms energy: -44.320343 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -10.349 flat angles C4'-P-C4' energy: -7.873 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -8.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -94.073121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.073121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.073121 (E_RNA) where: Base-Base interactions energy: -57.809 where: short stacking energy: -25.552 Base-Backbone interact. energy: -0.897 local terms energy: -35.366465 where: bonds (distance) C4'-P energy: -6.467 bonds (distance) P-C4' energy: -8.988 flat angles C4'-P-C4' energy: -9.883 flat angles P-C4'-P energy: -7.040 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: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -102.080213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.080213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.080213 (E_RNA) where: Base-Base interactions energy: -60.252 where: short stacking energy: -32.445 Base-Backbone interact. energy: -0.199 local terms energy: -41.629199 where: bonds (distance) C4'-P energy: -8.447 bonds (distance) P-C4' energy: -9.500 flat angles C4'-P-C4' energy: -7.440 flat angles P-C4'-P energy: -6.562 tors. eta vs tors. theta energy: -9.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -70.108624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.108624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.108624 (E_RNA) where: Base-Base interactions energy: -36.463 where: short stacking energy: -33.856 Base-Backbone interact. energy: -0.010 local terms energy: -33.636198 where: bonds (distance) C4'-P energy: -6.485 bonds (distance) P-C4' energy: -8.598 flat angles C4'-P-C4' energy: -9.776 flat angles P-C4'-P energy: -1.498 tors. eta vs tors. theta energy: -7.280 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: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -62.502645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.502645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.502645 (E_RNA) where: Base-Base interactions energy: -27.477 where: short stacking energy: -27.477 Base-Backbone interact. energy: -0.001 local terms energy: -35.024912 where: bonds (distance) C4'-P energy: -7.495 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -7.393 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: -3.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -62.934137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.934137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.934137 (E_RNA) where: Base-Base interactions energy: -24.069 where: short stacking energy: -18.893 Base-Backbone interact. energy: -0.058 local terms energy: -38.807277 where: bonds (distance) C4'-P energy: -8.338 bonds (distance) P-C4' energy: -10.888 flat angles C4'-P-C4' energy: -6.803 flat angles P-C4'-P energy: -6.962 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: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -57.726964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.726964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.726964 (E_RNA) where: Base-Base interactions energy: -20.611 where: short stacking energy: -17.531 Base-Backbone interact. energy: -0.004 local terms energy: -37.111799 where: bonds (distance) C4'-P energy: -7.938 bonds (distance) P-C4' energy: -9.365 flat angles C4'-P-C4' energy: -10.072 flat angles P-C4'-P energy: -5.975 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: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -51.297123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.297123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.297123 (E_RNA) where: Base-Base interactions energy: -18.673 where: short stacking energy: -16.615 Base-Backbone interact. energy: -0.098 local terms energy: -32.526202 where: bonds (distance) C4'-P energy: -6.152 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -8.157 flat angles P-C4'-P energy: -4.569 tors. eta vs tors. theta energy: -4.553 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: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -55.490541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.490541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.490541 (E_RNA) where: Base-Base interactions energy: -24.660 where: short stacking energy: -24.337 Base-Backbone interact. energy: -0.004 local terms energy: -30.826701 where: bonds (distance) C4'-P energy: -5.413 bonds (distance) P-C4' energy: -6.851 flat angles C4'-P-C4' energy: -6.295 flat angles P-C4'-P energy: -5.493 tors. eta vs tors. theta energy: -6.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -47.575629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.575629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.575629 (E_RNA) where: Base-Base interactions energy: -18.808 where: short stacking energy: -17.036 Base-Backbone interact. energy: -0.023 local terms energy: -28.745256 where: bonds (distance) C4'-P energy: -9.999 bonds (distance) P-C4' energy: -10.158 flat angles C4'-P-C4' energy: -5.817 flat angles P-C4'-P energy: -0.066 tors. eta vs tors. theta energy: -2.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -100.850143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850143 (E_RNA) where: Base-Base interactions energy: -60.215 where: short stacking energy: -35.376 Base-Backbone interact. energy: -0.036 local terms energy: -40.599030 where: bonds (distance) C4'-P energy: -9.590 bonds (distance) P-C4' energy: -9.925 flat angles C4'-P-C4' energy: -7.906 flat angles P-C4'-P energy: -3.986 tors. eta vs tors. theta energy: -9.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -91.736026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.736026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.736026 (E_RNA) where: Base-Base interactions energy: -50.486 where: short stacking energy: -21.232 Base-Backbone interact. energy: -0.557 local terms energy: -40.692521 where: bonds (distance) C4'-P energy: -10.322 bonds (distance) P-C4' energy: -9.365 flat angles C4'-P-C4' energy: -9.293 flat angles P-C4'-P energy: -6.700 tors. eta vs tors. theta energy: -5.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -92.091019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.091019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.091019 (E_RNA) where: Base-Base interactions energy: -55.637 where: short stacking energy: -24.247 Base-Backbone interact. energy: -0.140 local terms energy: -36.313945 where: bonds (distance) C4'-P energy: -6.733 bonds (distance) P-C4' energy: -9.724 flat angles C4'-P-C4' energy: -10.009 flat angles P-C4'-P energy: -2.554 tors. eta vs tors. theta energy: -7.293 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: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -93.602536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.602536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.602536 (E_RNA) where: Base-Base interactions energy: -53.985 where: short stacking energy: -25.981 Base-Backbone interact. energy: -0.467 local terms energy: -39.150322 where: bonds (distance) C4'-P energy: -8.650 bonds (distance) P-C4' energy: -10.662 flat angles C4'-P-C4' energy: -9.649 flat angles P-C4'-P energy: -4.877 tors. eta vs tors. theta energy: -5.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -66.960041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.960041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.960041 (E_RNA) where: Base-Base interactions energy: -30.172 where: short stacking energy: -29.141 Base-Backbone interact. energy: -1.561 local terms energy: -35.226685 where: bonds (distance) C4'-P energy: -6.600 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -10.476 flat angles P-C4'-P energy: -3.039 tors. eta vs tors. theta energy: -6.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -63.019624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.019624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.019624 (E_RNA) where: Base-Base interactions energy: -32.263 where: short stacking energy: -20.337 Base-Backbone interact. energy: -0.069 local terms energy: -30.687627 where: bonds (distance) C4'-P energy: -3.864 bonds (distance) P-C4' energy: -9.284 flat angles C4'-P-C4' energy: -9.996 flat angles P-C4'-P energy: -6.091 tors. eta vs tors. theta energy: -1.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -59.428056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.428056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.428056 (E_RNA) where: Base-Base interactions energy: -32.083 where: short stacking energy: -16.738 Base-Backbone interact. energy: -0.725 local terms energy: -26.620101 where: bonds (distance) C4'-P energy: -1.607 bonds (distance) P-C4' energy: -7.291 flat angles C4'-P-C4' energy: -8.263 flat angles P-C4'-P energy: -5.328 tors. eta vs tors. theta energy: -4.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -52.278648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.278648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.278648 (E_RNA) where: Base-Base interactions energy: -19.523 where: short stacking energy: -19.523 Base-Backbone interact. energy: -0.001 local terms energy: -32.754866 where: bonds (distance) C4'-P energy: -8.057 bonds (distance) P-C4' energy: -6.837 flat angles C4'-P-C4' energy: -6.887 flat angles P-C4'-P energy: -5.717 tors. eta vs tors. theta energy: -5.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -50.802100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.802100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.802100 (E_RNA) where: Base-Base interactions energy: -21.478 where: short stacking energy: -18.668 Base-Backbone interact. energy: -0.181 local terms energy: -29.142861 where: bonds (distance) C4'-P energy: -6.128 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -4.159 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -0.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -50.783391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.783391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.783391 (E_RNA) where: Base-Base interactions energy: -21.817 where: short stacking energy: -16.350 Base-Backbone interact. energy: -0.027 local terms energy: -28.938874 where: bonds (distance) C4'-P energy: -6.149 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -7.507 flat angles P-C4'-P energy: -5.593 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: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -103.880505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.880505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.880505 (E_RNA) where: Base-Base interactions energy: -57.822 where: short stacking energy: -30.877 Base-Backbone interact. energy: -0.002 local terms energy: -46.057000 where: bonds (distance) C4'-P energy: -8.199 bonds (distance) P-C4' energy: -10.141 flat angles C4'-P-C4' energy: -10.164 flat angles P-C4'-P energy: -6.140 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: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -99.892390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.892390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.892390 (E_RNA) where: Base-Base interactions energy: -56.364 where: short stacking energy: -28.197 Base-Backbone interact. energy: -0.002 local terms energy: -43.525896 where: bonds (distance) C4'-P energy: -9.208 bonds (distance) P-C4' energy: -8.890 flat angles C4'-P-C4' energy: -8.906 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -8.795 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: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -97.412585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.412585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.412585 (E_RNA) where: Base-Base interactions energy: -51.978 where: short stacking energy: -23.524 Base-Backbone interact. energy: -0.100 local terms energy: -45.334440 where: bonds (distance) C4'-P energy: -9.056 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -10.989 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -8.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -95.680057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.680057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.680057 (E_RNA) where: Base-Base interactions energy: -54.559 where: short stacking energy: -25.576 Base-Backbone interact. energy: -0.005 local terms energy: -41.115583 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -9.319 flat angles C4'-P-C4' energy: -9.677 flat angles P-C4'-P energy: -4.305 tors. eta vs tors. theta energy: -7.894 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: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -70.092502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.092502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.092502 (E_RNA) where: Base-Base interactions energy: -30.108 where: short stacking energy: -29.527 Base-Backbone interact. energy: -0.098 local terms energy: -39.886195 where: bonds (distance) C4'-P energy: -9.155 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -10.232 flat angles P-C4'-P energy: -6.305 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: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -59.685972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.685972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.685972 (E_RNA) where: Base-Base interactions energy: -25.958 where: short stacking energy: -22.152 Base-Backbone interact. energy: -0.000 local terms energy: -33.727843 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -9.925 flat angles C4'-P-C4' energy: -7.255 flat angles P-C4'-P energy: -2.704 tors. eta vs tors. theta energy: -3.914 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: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -58.628929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.628929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.628929 (E_RNA) where: Base-Base interactions energy: -28.276 where: short stacking energy: -11.701 Base-Backbone interact. energy: -0.664 local terms energy: -29.688464 where: bonds (distance) C4'-P energy: -8.435 bonds (distance) P-C4' energy: -8.700 flat angles C4'-P-C4' energy: -9.014 flat angles P-C4'-P energy: -5.056 tors. eta vs tors. theta energy: 1.517 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: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -57.659220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.659220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.659220 (E_RNA) where: Base-Base interactions energy: -36.087 where: short stacking energy: -13.915 Base-Backbone interact. energy: -0.658 local terms energy: -20.913744 where: bonds (distance) C4'-P energy: -6.057 bonds (distance) P-C4' energy: -5.866 flat angles C4'-P-C4' energy: -4.824 flat angles P-C4'-P energy: -5.580 tors. eta vs tors. theta energy: 1.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -48.938185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.938185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.938185 (E_RNA) where: Base-Base interactions energy: -17.748 where: short stacking energy: -15.728 Base-Backbone interact. energy: -0.179 local terms energy: -31.011112 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -7.541 flat angles C4'-P-C4' energy: -7.691 flat angles P-C4'-P energy: -3.361 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: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -52.988175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.988175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.988175 (E_RNA) where: Base-Base interactions energy: -21.877 where: short stacking energy: -21.877 Base-Backbone interact. energy: -0.006 local terms energy: -31.105326 where: bonds (distance) C4'-P energy: -3.996 bonds (distance) P-C4' energy: -8.619 flat angles C4'-P-C4' energy: -9.908 flat angles P-C4'-P energy: -4.290 tors. eta vs tors. theta energy: -4.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -104.610615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.610615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.610615 (E_RNA) where: Base-Base interactions energy: -61.856 where: short stacking energy: -32.590 Base-Backbone interact. energy: -0.000 local terms energy: -42.753892 where: bonds (distance) C4'-P energy: -8.430 bonds (distance) P-C4' energy: -9.768 flat angles C4'-P-C4' energy: -7.256 flat angles P-C4'-P energy: -6.658 tors. eta vs tors. theta energy: -10.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -100.205350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.205350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.205350 (E_RNA) where: Base-Base interactions energy: -60.608 where: short stacking energy: -30.668 Base-Backbone interact. energy: -0.070 local terms energy: -39.526885 where: bonds (distance) C4'-P energy: -10.401 bonds (distance) P-C4' energy: -8.144 flat angles C4'-P-C4' energy: -9.988 flat angles P-C4'-P energy: -3.214 tors. eta vs tors. theta energy: -7.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -102.812557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.812557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.812557 (E_RNA) where: Base-Base interactions energy: -58.593 where: short stacking energy: -30.203 Base-Backbone interact. energy: -0.008 local terms energy: -44.211608 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -9.407 flat angles P-C4'-P energy: -6.528 tors. eta vs tors. theta energy: -7.685 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: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -99.239285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.239285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.239285 (E_RNA) where: Base-Base interactions energy: -60.529 where: short stacking energy: -34.744 Base-Backbone interact. energy: -0.015 local terms energy: -38.695762 where: bonds (distance) C4'-P energy: -8.268 bonds (distance) P-C4' energy: -9.509 flat angles C4'-P-C4' energy: -8.832 flat angles P-C4'-P energy: -5.533 tors. eta vs tors. theta energy: -6.553 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: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -59.835346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.835346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.835346 (E_RNA) where: Base-Base interactions energy: -27.835 where: short stacking energy: -26.529 Base-Backbone interact. energy: -0.000 local terms energy: -32.000332 where: bonds (distance) C4'-P energy: -6.832 bonds (distance) P-C4' energy: -7.760 flat angles C4'-P-C4' energy: -9.147 flat angles P-C4'-P energy: -6.309 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: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -62.525354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.525354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.525354 (E_RNA) where: Base-Base interactions energy: -29.171 where: short stacking energy: -20.861 Base-Backbone interact. energy: -0.139 local terms energy: -33.214912 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -8.656 flat angles C4'-P-C4' energy: -9.678 flat angles P-C4'-P energy: -4.718 tors. eta vs tors. theta energy: -0.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -61.315945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.315945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.315945 (E_RNA) where: Base-Base interactions energy: -29.346 where: short stacking energy: -14.312 Base-Backbone interact. energy: -0.022 local terms energy: -31.947861 where: bonds (distance) C4'-P energy: -8.785 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -2.877 flat angles P-C4'-P energy: -5.821 tors. eta vs tors. theta energy: -4.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -57.012126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.012126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.012126 (E_RNA) where: Base-Base interactions energy: -22.967 where: short stacking energy: -20.632 Base-Backbone interact. energy: -0.050 local terms energy: -33.994816 where: bonds (distance) C4'-P energy: -8.041 bonds (distance) P-C4' energy: -7.868 flat angles C4'-P-C4' energy: -9.885 flat angles P-C4'-P energy: -4.827 tors. eta vs tors. theta energy: -3.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -57.766109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.766109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.766109 (E_RNA) where: Base-Base interactions energy: -23.016 where: short stacking energy: -17.769 Base-Backbone interact. energy: -0.112 local terms energy: -34.638387 where: bonds (distance) C4'-P energy: -9.379 bonds (distance) P-C4' energy: -10.404 flat angles C4'-P-C4' energy: -7.411 flat angles P-C4'-P energy: -3.055 tors. eta vs tors. theta energy: -4.390 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: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -49.423464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.423464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.423464 (E_RNA) where: Base-Base interactions energy: -16.326 where: short stacking energy: -10.351 Base-Backbone interact. energy: -0.078 local terms energy: -33.019386 where: bonds (distance) C4'-P energy: -8.965 bonds (distance) P-C4' energy: -9.310 flat angles C4'-P-C4' energy: -8.595 flat angles P-C4'-P energy: -5.320 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: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -105.877199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.877199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.877199 (E_RNA) where: Base-Base interactions energy: -61.914 where: short stacking energy: -29.639 Base-Backbone interact. energy: -0.003 local terms energy: -43.959988 where: bonds (distance) C4'-P energy: -9.428 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -8.812 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -8.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -98.603201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.603201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.603201 (E_RNA) where: Base-Base interactions energy: -53.701 where: short stacking energy: -27.426 Base-Backbone interact. energy: -0.003 local terms energy: -44.899199 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -7.684 flat angles C4'-P-C4' energy: -10.656 flat angles P-C4'-P energy: -6.847 tors. eta vs tors. theta energy: -10.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -95.877098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.877098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.877098 (E_RNA) where: Base-Base interactions energy: -57.889 where: short stacking energy: -27.315 Base-Backbone interact. energy: -1.030 local terms energy: -36.958537 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -10.330 flat angles C4'-P-C4' energy: -6.805 flat angles P-C4'-P energy: -3.347 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: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -72.080251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.080251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.080251 (E_RNA) where: Base-Base interactions energy: -35.768 where: short stacking energy: -35.717 Base-Backbone interact. energy: -0.211 local terms energy: -36.101041 where: bonds (distance) C4'-P energy: -8.206 bonds (distance) P-C4' energy: -7.312 flat angles C4'-P-C4' energy: -9.003 flat angles P-C4'-P energy: -4.636 tors. eta vs tors. theta energy: -6.945 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: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -86.148550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.148550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.148550 (E_RNA) where: Base-Base interactions energy: -48.155 where: short stacking energy: -24.230 Base-Backbone interact. energy: -0.078 local terms energy: -37.915717 where: bonds (distance) C4'-P energy: -9.581 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -7.483 flat angles P-C4'-P energy: -1.774 tors. eta vs tors. theta energy: -10.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -64.755729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.755729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.755729 (E_RNA) where: Base-Base interactions energy: -32.194 where: short stacking energy: -21.233 Base-Backbone interact. energy: -0.138 local terms energy: -32.424149 where: bonds (distance) C4'-P energy: -5.540 bonds (distance) P-C4' energy: -9.665 flat angles C4'-P-C4' energy: -9.643 flat angles P-C4'-P energy: 0.440 tors. eta vs tors. theta energy: -8.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -51.627685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.627685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.627685 (E_RNA) where: Base-Base interactions energy: -18.873 where: short stacking energy: -14.496 Base-Backbone interact. energy: -0.392 local terms energy: -32.362105 where: bonds (distance) C4'-P energy: -7.707 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -3.878 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -3.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -58.568364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.568364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.568364 (E_RNA) where: Base-Base interactions energy: -21.005 where: short stacking energy: -20.403 Base-Backbone interact. energy: -0.099 local terms energy: -37.464267 where: bonds (distance) C4'-P energy: -8.952 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -6.616 flat angles P-C4'-P energy: -5.194 tors. eta vs tors. theta energy: -5.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -49.634104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.634104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.634104 (E_RNA) where: Base-Base interactions energy: -17.026 where: short stacking energy: -17.332 Base-Backbone interact. energy: -0.024 local terms energy: -32.584298 where: bonds (distance) C4'-P energy: -9.581 bonds (distance) P-C4' energy: -9.960 flat angles C4'-P-C4' energy: -9.210 flat angles P-C4'-P energy: -4.202 tors. eta vs tors. theta energy: 0.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -41.597150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.597150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.597150 (E_RNA) where: Base-Base interactions energy: -17.284 where: short stacking energy: -16.512 Base-Backbone interact. energy: -0.118 local terms energy: -24.195322 where: bonds (distance) C4'-P energy: -7.598 bonds (distance) P-C4' energy: -4.195 flat angles C4'-P-C4' energy: -8.032 flat angles P-C4'-P energy: -4.538 tors. eta vs tors. theta energy: 0.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -113.364918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.364918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.364918 (E_RNA) where: Base-Base interactions energy: -70.686 where: short stacking energy: -36.282 Base-Backbone interact. energy: -0.382 local terms energy: -42.296524 where: bonds (distance) C4'-P energy: -7.068 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -10.934 flat angles P-C4'-P energy: -7.074 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: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -94.249783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.249783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.249783 (E_RNA) where: Base-Base interactions energy: -57.178 where: short stacking energy: -27.738 Base-Backbone interact. energy: -1.258 local terms energy: -35.813027 where: bonds (distance) C4'-P energy: -8.497 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -9.461 flat angles P-C4'-P energy: -5.400 tors. eta vs tors. theta energy: -4.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -105.129007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.129007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.129007 (E_RNA) where: Base-Base interactions energy: -62.696 where: short stacking energy: -33.874 Base-Backbone interact. energy: -0.002 local terms energy: -42.431131 where: bonds (distance) C4'-P energy: -7.995 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -8.381 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -7.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -70.942776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.942776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.942776 (E_RNA) where: Base-Base interactions energy: -35.773 where: short stacking energy: -20.411 Base-Backbone interact. energy: -0.449 local terms energy: -34.720165 where: bonds (distance) C4'-P energy: -8.658 bonds (distance) P-C4' energy: -11.339 flat angles C4'-P-C4' energy: -5.361 flat angles P-C4'-P energy: -4.747 tors. eta vs tors. theta energy: -4.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -95.646926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.646926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.646926 (E_RNA) where: Base-Base interactions energy: -50.654 where: short stacking energy: -25.219 Base-Backbone interact. energy: -0.149 local terms energy: -44.843418 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -9.442 flat angles C4'-P-C4' energy: -9.910 flat angles P-C4'-P energy: -8.239 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: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -62.238806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.238806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.238806 (E_RNA) where: Base-Base interactions energy: -26.170 where: short stacking energy: -20.723 Base-Backbone interact. energy: -0.139 local terms energy: -35.929525 where: bonds (distance) C4'-P energy: -7.561 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -6.863 flat angles P-C4'-P energy: -5.444 tors. eta vs tors. theta energy: -5.653 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: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -61.020335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.020335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.020335 (E_RNA) where: Base-Base interactions energy: -19.966 where: short stacking energy: -18.364 Base-Backbone interact. energy: -0.095 local terms energy: -40.959459 where: bonds (distance) C4'-P energy: -8.390 bonds (distance) P-C4' energy: -10.863 flat angles C4'-P-C4' energy: -11.326 flat angles P-C4'-P energy: -5.908 tors. eta vs tors. theta energy: -4.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -51.128648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.128648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.128648 (E_RNA) where: Base-Base interactions energy: -17.644 where: short stacking energy: -17.644 Base-Backbone interact. energy: -0.000 local terms energy: -33.484305 where: bonds (distance) C4'-P energy: -7.324 bonds (distance) P-C4' energy: -7.312 flat angles C4'-P-C4' energy: -8.984 flat angles P-C4'-P energy: -4.369 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: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -54.123342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.123342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.123342 (E_RNA) where: Base-Base interactions energy: -20.110 where: short stacking energy: -20.110 Base-Backbone interact. energy: -0.149 local terms energy: -33.863753 where: bonds (distance) C4'-P energy: -8.144 bonds (distance) P-C4' energy: -10.035 flat angles C4'-P-C4' energy: -6.881 flat angles P-C4'-P energy: -6.539 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: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -51.031097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.031097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.031097 (E_RNA) where: Base-Base interactions energy: -16.882 where: short stacking energy: -16.863 Base-Backbone interact. energy: -0.002 local terms energy: -34.146851 where: bonds (distance) C4'-P energy: -8.240 bonds (distance) P-C4' energy: -6.633 flat angles C4'-P-C4' energy: -9.795 flat angles P-C4'-P energy: -4.367 tors. eta vs tors. theta energy: -5.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -99.329847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.329847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.329847 (E_RNA) where: Base-Base interactions energy: -56.583 where: short stacking energy: -30.944 Base-Backbone interact. energy: -0.017 local terms energy: -42.730213 where: bonds (distance) C4'-P energy: -6.956 bonds (distance) P-C4' energy: -9.696 flat angles C4'-P-C4' energy: -10.483 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -7.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -99.477359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.477359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.477359 (E_RNA) where: Base-Base interactions energy: -57.277 where: short stacking energy: -31.883 Base-Backbone interact. energy: -0.004 local terms energy: -42.196259 where: bonds (distance) C4'-P energy: -8.554 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -1.932 flat angles P-C4'-P energy: -9.624 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: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -94.331416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.331416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.331416 (E_RNA) where: Base-Base interactions energy: -58.645 where: short stacking energy: -28.241 Base-Backbone interact. energy: -0.008 local terms energy: -35.678916 where: bonds (distance) C4'-P energy: -9.254 bonds (distance) P-C4' energy: -8.569 flat angles C4'-P-C4' energy: -6.989 flat angles P-C4'-P energy: -6.339 tors. eta vs tors. theta energy: -4.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -88.385815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.385815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.385815 (E_RNA) where: Base-Base interactions energy: -53.725 where: short stacking energy: -28.683 Base-Backbone interact. energy: 0.248 local terms energy: -34.909213 where: bonds (distance) C4'-P energy: -6.235 bonds (distance) P-C4' energy: -10.373 flat angles C4'-P-C4' energy: -5.977 flat angles P-C4'-P energy: -7.893 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: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -53.998882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.998882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.998882 (E_RNA) where: Base-Base interactions energy: -24.749 where: short stacking energy: -24.749 Base-Backbone interact. energy: 0.156 local terms energy: -29.405915 where: bonds (distance) C4'-P energy: -5.631 bonds (distance) P-C4' energy: -6.929 flat angles C4'-P-C4' energy: -5.116 flat angles P-C4'-P energy: -6.109 tors. eta vs tors. theta energy: -5.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -81.493725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.493725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.493725 (E_RNA) where: Base-Base interactions energy: -42.654 where: short stacking energy: -18.483 Base-Backbone interact. energy: -0.029 local terms energy: -38.810503 where: bonds (distance) C4'-P energy: -9.217 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -6.539 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -4.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -52.889221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.889221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.889221 (E_RNA) where: Base-Base interactions energy: -19.408 where: short stacking energy: -19.408 Base-Backbone interact. energy: 0.162 local terms energy: -33.643239 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -9.693 flat angles C4'-P-C4' energy: -7.780 flat angles P-C4'-P energy: -4.019 tors. eta vs tors. theta energy: -2.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -68.378041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.378041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.378041 (E_RNA) where: Base-Base interactions energy: -33.145 where: short stacking energy: -18.458 Base-Backbone interact. energy: -0.102 local terms energy: -35.131548 where: bonds (distance) C4'-P energy: -5.313 bonds (distance) P-C4' energy: -8.421 flat angles C4'-P-C4' energy: -8.963 flat angles P-C4'-P energy: -5.682 tors. eta vs tors. theta energy: -6.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -52.781282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.781282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.781282 (E_RNA) where: Base-Base interactions energy: -21.544 where: short stacking energy: -18.704 Base-Backbone interact. energy: -0.094 local terms energy: -31.143504 where: bonds (distance) C4'-P energy: -6.583 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -6.507 flat angles P-C4'-P energy: -5.630 tors. eta vs tors. theta energy: -1.979 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: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -45.814828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.814828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.814828 (E_RNA) where: Base-Base interactions energy: -18.452 where: short stacking energy: -18.340 Base-Backbone interact. energy: -0.002 local terms energy: -27.361102 where: bonds (distance) C4'-P energy: -5.114 bonds (distance) P-C4' energy: -9.521 flat angles C4'-P-C4' energy: -6.101 flat angles P-C4'-P energy: -3.875 tors. eta vs tors. theta energy: -2.750 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: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -110.303464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.303464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.303464 (E_RNA) where: Base-Base interactions energy: -70.138 where: short stacking energy: -39.534 Base-Backbone interact. energy: 1.047 local terms energy: -41.212478 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -8.228 flat angles C4'-P-C4' energy: -8.439 flat angles P-C4'-P energy: -6.988 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: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -98.696045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.696045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.696045 (E_RNA) where: Base-Base interactions energy: -58.267 where: short stacking energy: -30.177 Base-Backbone interact. energy: -0.092 local terms energy: -40.337579 where: bonds (distance) C4'-P energy: -10.003 bonds (distance) P-C4' energy: -8.471 flat angles C4'-P-C4' energy: -8.702 flat angles P-C4'-P energy: -4.628 tors. eta vs tors. theta energy: -8.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -88.407104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.407104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.407104 (E_RNA) where: Base-Base interactions energy: -52.982 where: short stacking energy: -25.773 Base-Backbone interact. energy: -0.072 local terms energy: -35.352534 where: bonds (distance) C4'-P energy: -9.180 bonds (distance) P-C4' energy: -8.442 flat angles C4'-P-C4' energy: -9.794 flat angles P-C4'-P energy: -4.922 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: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -69.368894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.368894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.368894 (E_RNA) where: Base-Base interactions energy: -32.802 where: short stacking energy: -27.384 Base-Backbone interact. energy: -0.018 local terms energy: -36.549489 where: bonds (distance) C4'-P energy: -8.578 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -7.960 flat angles P-C4'-P energy: -2.841 tors. eta vs tors. theta energy: -6.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -59.125982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.125982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.125982 (E_RNA) where: Base-Base interactions energy: -26.038 where: short stacking energy: -19.739 Base-Backbone interact. energy: -0.026 local terms energy: -33.062384 where: bonds (distance) C4'-P energy: -8.649 bonds (distance) P-C4' energy: -6.172 flat angles C4'-P-C4' energy: -6.234 flat angles P-C4'-P energy: -5.445 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: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -55.266435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.266435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.266435 (E_RNA) where: Base-Base interactions energy: -24.147 where: short stacking energy: -24.147 Base-Backbone interact. energy: -0.019 local terms energy: -31.100569 where: bonds (distance) C4'-P energy: -7.258 bonds (distance) P-C4' energy: -8.926 flat angles C4'-P-C4' energy: -9.360 flat angles P-C4'-P energy: -4.823 tors. eta vs tors. theta energy: -0.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -57.861198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.861198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.861198 (E_RNA) where: Base-Base interactions energy: -25.619 where: short stacking energy: -17.824 Base-Backbone interact. energy: -0.071 local terms energy: -32.170988 where: bonds (distance) C4'-P energy: -9.253 bonds (distance) P-C4' energy: -9.799 flat angles C4'-P-C4' energy: -5.302 flat angles P-C4'-P energy: -3.003 tors. eta vs tors. theta energy: -4.814 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: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -58.309438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.309438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.309438 (E_RNA) where: Base-Base interactions energy: -21.073 where: short stacking energy: -21.073 Base-Backbone interact. energy: -0.001 local terms energy: -37.235313 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -7.424 flat angles C4'-P-C4' energy: -5.889 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -5.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -58.694921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.694921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.694921 (E_RNA) where: Base-Base interactions energy: -25.454 where: short stacking energy: -23.335 Base-Backbone interact. energy: -0.000 local terms energy: -33.240801 where: bonds (distance) C4'-P energy: -5.631 bonds (distance) P-C4' energy: -6.187 flat angles C4'-P-C4' energy: -8.513 flat angles P-C4'-P energy: -5.921 tors. eta vs tors. theta energy: -6.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -48.300341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.300341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.300341 (E_RNA) where: Base-Base interactions energy: -18.162 where: short stacking energy: -17.615 Base-Backbone interact. energy: -0.105 local terms energy: -30.034175 where: bonds (distance) C4'-P energy: -5.107 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -7.012 flat angles P-C4'-P energy: -1.641 tors. eta vs tors. theta energy: -5.376 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: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -101.567381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.567381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.567381 (E_RNA) where: Base-Base interactions energy: -62.200 where: short stacking energy: -30.450 Base-Backbone interact. energy: -0.003 local terms energy: -39.364435 where: bonds (distance) C4'-P energy: -8.836 bonds (distance) P-C4' energy: -7.219 flat angles C4'-P-C4' energy: -7.850 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -8.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -99.458318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.458318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.458318 (E_RNA) where: Base-Base interactions energy: -56.746 where: short stacking energy: -29.165 Base-Backbone interact. energy: -0.012 local terms energy: -42.699709 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -7.002 flat angles C4'-P-C4' energy: -9.867 flat angles P-C4'-P energy: -5.273 tors. eta vs tors. theta energy: -10.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -94.849589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.849589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.849589 (E_RNA) where: Base-Base interactions energy: -53.766 where: short stacking energy: -26.757 Base-Backbone interact. energy: -0.227 local terms energy: -40.856352 where: bonds (distance) C4'-P energy: -9.709 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -10.475 flat angles P-C4'-P energy: -4.586 tors. eta vs tors. theta energy: -6.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -69.178984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.178984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.178984 (E_RNA) where: Base-Base interactions energy: -29.003 where: short stacking energy: -29.003 Base-Backbone interact. energy: -0.019 local terms energy: -40.157106 where: bonds (distance) C4'-P energy: -6.936 bonds (distance) P-C4' energy: -9.370 flat angles C4'-P-C4' energy: -9.300 flat angles P-C4'-P energy: -5.771 tors. eta vs tors. theta energy: -8.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -62.035398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.035398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.035398 (E_RNA) where: Base-Base interactions energy: -30.767 where: short stacking energy: -26.044 Base-Backbone interact. energy: 0.849 local terms energy: -32.116954 where: bonds (distance) C4'-P energy: -8.198 bonds (distance) P-C4' energy: -6.827 flat angles C4'-P-C4' energy: -4.012 flat angles P-C4'-P energy: -8.369 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: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -66.737828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.737828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.737828 (E_RNA) where: Base-Base interactions energy: -28.801 where: short stacking energy: -28.801 Base-Backbone interact. energy: -0.001 local terms energy: -37.935333 where: bonds (distance) C4'-P energy: -5.863 bonds (distance) P-C4' energy: -10.073 flat angles C4'-P-C4' energy: -8.057 flat angles P-C4'-P energy: -5.425 tors. eta vs tors. theta energy: -8.517 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: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -81.107610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.107610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.107610 (E_RNA) where: Base-Base interactions energy: -50.960 where: short stacking energy: -15.466 Base-Backbone interact. energy: -0.067 local terms energy: -30.080537 where: bonds (distance) C4'-P energy: -7.022 bonds (distance) P-C4' energy: -7.509 flat angles C4'-P-C4' energy: -9.369 flat angles P-C4'-P energy: -6.417 tors. eta vs tors. theta energy: 0.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -50.142319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.142319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.142319 (E_RNA) where: Base-Base interactions energy: -23.334 where: short stacking energy: -18.554 Base-Backbone interact. energy: -0.011 local terms energy: -26.797171 where: bonds (distance) C4'-P energy: -7.491 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -6.220 flat angles P-C4'-P energy: 0.482 tors. eta vs tors. theta energy: -3.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -47.470288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.470288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.470288 (E_RNA) where: Base-Base interactions energy: -15.315 where: short stacking energy: -14.881 Base-Backbone interact. energy: -0.102 local terms energy: -32.052714 where: bonds (distance) C4'-P energy: -6.848 bonds (distance) P-C4' energy: -7.943 flat angles C4'-P-C4' energy: -9.041 flat angles P-C4'-P energy: -5.478 tors. eta vs tors. theta energy: -2.742 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: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -48.937999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.937999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.937999 (E_RNA) where: Base-Base interactions energy: -17.666 where: short stacking energy: -17.666 Base-Backbone interact. energy: -0.058 local terms energy: -31.213927 where: bonds (distance) C4'-P energy: -6.558 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -4.426 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: -2.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -97.832949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.832949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.832949 (E_RNA) where: Base-Base interactions energy: -53.240 where: short stacking energy: -26.282 Base-Backbone interact. energy: -0.004 local terms energy: -44.589013 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -7.206 flat angles P-C4'-P energy: -7.709 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: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -102.107169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.107169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.107169 (E_RNA) where: Base-Base interactions energy: -60.066 where: short stacking energy: -25.321 Base-Backbone interact. energy: 0.047 local terms energy: -42.087976 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -10.920 flat angles C4'-P-C4' energy: -7.268 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -7.051 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: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -98.073936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.073936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.073936 (E_RNA) where: Base-Base interactions energy: -59.348 where: short stacking energy: -30.651 Base-Backbone interact. energy: -0.406 local terms energy: -38.320610 where: bonds (distance) C4'-P energy: -7.896 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -4.832 flat angles P-C4'-P energy: -5.809 tors. eta vs tors. theta energy: -8.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -57.725970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.725970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.725970 (E_RNA) where: Base-Base interactions energy: -27.931 where: short stacking energy: -19.064 Base-Backbone interact. energy: -0.018 local terms energy: -29.776657 where: bonds (distance) C4'-P energy: -8.964 bonds (distance) P-C4' energy: -7.704 flat angles C4'-P-C4' energy: -7.965 flat angles P-C4'-P energy: -6.108 tors. eta vs tors. theta energy: 0.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -62.851613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.851613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.851613 (E_RNA) where: Base-Base interactions energy: -28.278 where: short stacking energy: -25.824 Base-Backbone interact. energy: -0.016 local terms energy: -34.557837 where: bonds (distance) C4'-P energy: -5.276 bonds (distance) P-C4' energy: -6.466 flat angles C4'-P-C4' energy: -8.933 flat angles P-C4'-P energy: -7.586 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: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -62.977816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.977816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.977816 (E_RNA) where: Base-Base interactions energy: -30.972 where: short stacking energy: -27.165 Base-Backbone interact. energy: -0.056 local terms energy: -31.949241 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -8.874 flat angles C4'-P-C4' energy: -6.399 flat angles P-C4'-P energy: -4.753 tors. eta vs tors. theta energy: -1.949 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: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -68.303301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.303301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.303301 (E_RNA) where: Base-Base interactions energy: -32.491 where: short stacking energy: -25.668 Base-Backbone interact. energy: -0.071 local terms energy: -35.741240 where: bonds (distance) C4'-P energy: -8.596 bonds (distance) P-C4' energy: -10.112 flat angles C4'-P-C4' energy: -3.350 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -5.947 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: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -60.964256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.964256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.964256 (E_RNA) where: Base-Base interactions energy: -30.268 where: short stacking energy: -16.709 Base-Backbone interact. energy: -0.161 local terms energy: -30.535509 where: bonds (distance) C4'-P energy: -7.246 bonds (distance) P-C4' energy: -7.910 flat angles C4'-P-C4' energy: -8.862 flat angles P-C4'-P energy: -5.069 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: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -60.228367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.228367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.228367 (E_RNA) where: Base-Base interactions energy: -24.904 where: short stacking energy: -23.195 Base-Backbone interact. energy: -0.007 local terms energy: -35.318025 where: bonds (distance) C4'-P energy: -8.844 bonds (distance) P-C4' energy: -8.869 flat angles C4'-P-C4' energy: -7.336 flat angles P-C4'-P energy: -4.604 tors. eta vs tors. theta energy: -5.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -50.214269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.214269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.214269 (E_RNA) where: Base-Base interactions energy: -16.854 where: short stacking energy: -16.854 Base-Backbone interact. energy: -0.031 local terms energy: -33.329249 where: bonds (distance) C4'-P energy: -8.037 bonds (distance) P-C4' energy: -8.831 flat angles C4'-P-C4' energy: -8.060 flat angles P-C4'-P energy: -3.661 tors. eta vs tors. theta energy: -4.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -106.723684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.723684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.723684 (E_RNA) where: Base-Base interactions energy: -64.549 where: short stacking energy: -28.859 Base-Backbone interact. energy: -0.052 local terms energy: -42.122638 where: bonds (distance) C4'-P energy: -6.256 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -8.495 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: -10.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -96.546130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.546130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.546130 (E_RNA) where: Base-Base interactions energy: -54.834 where: short stacking energy: -24.955 Base-Backbone interact. energy: -0.842 local terms energy: -40.870034 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -9.616 flat angles C4'-P-C4' energy: -7.793 flat angles P-C4'-P energy: -6.841 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: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -92.746751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.746751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.746751 (E_RNA) where: Base-Base interactions energy: -53.637 where: short stacking energy: -29.385 Base-Backbone interact. energy: -0.023 local terms energy: -39.086263 where: bonds (distance) C4'-P energy: -7.122 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -6.402 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -8.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -70.342270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.342270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.342270 (E_RNA) where: Base-Base interactions energy: -30.857 where: short stacking energy: -16.481 Base-Backbone interact. energy: -0.015 local terms energy: -39.470680 where: bonds (distance) C4'-P energy: -8.748 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -7.263 flat angles P-C4'-P energy: -7.561 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: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -62.140237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.140237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.140237 (E_RNA) where: Base-Base interactions energy: -27.720 where: short stacking energy: -27.720 Base-Backbone interact. energy: -0.033 local terms energy: -34.387670 where: bonds (distance) C4'-P energy: -7.722 bonds (distance) P-C4' energy: -7.329 flat angles C4'-P-C4' energy: -9.253 flat angles P-C4'-P energy: -5.945 tors. eta vs tors. theta energy: -4.138 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: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -66.246331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.246331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.246331 (E_RNA) where: Base-Base interactions energy: -38.735 where: short stacking energy: -18.153 Base-Backbone interact. energy: 1.143 local terms energy: -28.654383 where: bonds (distance) C4'-P energy: -8.417 bonds (distance) P-C4' energy: -8.791 flat angles C4'-P-C4' energy: -3.387 flat angles P-C4'-P energy: -5.069 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: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -54.269822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.269822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.269822 (E_RNA) where: Base-Base interactions energy: -13.346 where: short stacking energy: -11.997 Base-Backbone interact. energy: -0.017 local terms energy: -40.906531 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -9.076 flat angles P-C4'-P energy: -8.311 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: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -52.758672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.758672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.758672 (E_RNA) where: Base-Base interactions energy: -17.699 where: short stacking energy: -13.579 Base-Backbone interact. energy: -0.623 local terms energy: -34.436885 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -9.392 flat angles C4'-P-C4' energy: -8.742 flat angles P-C4'-P energy: -7.719 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: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -53.296387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.296387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.296387 (E_RNA) where: Base-Base interactions energy: -21.528 where: short stacking energy: -21.336 Base-Backbone interact. energy: -0.029 local terms energy: -31.739764 where: bonds (distance) C4'-P energy: -3.442 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -7.624 flat angles P-C4'-P energy: -3.569 tors. eta vs tors. theta energy: -8.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -53.267585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.267585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.267585 (E_RNA) where: Base-Base interactions energy: -18.645 where: short stacking energy: -17.836 Base-Backbone interact. energy: -0.029 local terms energy: -34.592821 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -7.288 flat angles C4'-P-C4' energy: -8.370 flat angles P-C4'-P energy: -6.011 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: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -96.541725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.541725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.541725 (E_RNA) where: Base-Base interactions energy: -57.537 where: short stacking energy: -28.230 Base-Backbone interact. energy: -0.163 local terms energy: -38.841352 where: bonds (distance) C4'-P energy: -8.865 bonds (distance) P-C4' energy: -10.236 flat angles C4'-P-C4' energy: -7.832 flat angles P-C4'-P energy: -5.253 tors. eta vs tors. theta energy: -6.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -109.055570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.055570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.055570 (E_RNA) where: Base-Base interactions energy: -70.849 where: short stacking energy: -38.237 Base-Backbone interact. energy: 0.366 local terms energy: -38.572601 where: bonds (distance) C4'-P energy: -9.391 bonds (distance) P-C4' energy: -7.322 flat angles C4'-P-C4' energy: -7.353 flat angles P-C4'-P energy: -5.789 tors. eta vs tors. theta energy: -8.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -65.882928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.882928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.882928 (E_RNA) where: Base-Base interactions energy: -25.925 where: short stacking energy: -25.925 Base-Backbone interact. energy: -0.212 local terms energy: -39.745354 where: bonds (distance) C4'-P energy: -7.930 bonds (distance) P-C4' energy: -9.663 flat angles C4'-P-C4' energy: -10.057 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -5.788 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: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -67.531379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.531379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.531379 (E_RNA) where: Base-Base interactions energy: -29.352 where: short stacking energy: -29.352 Base-Backbone interact. energy: -0.018 local terms energy: -38.161624 where: bonds (distance) C4'-P energy: -8.083 bonds (distance) P-C4' energy: -7.970 flat angles C4'-P-C4' energy: -9.132 flat angles P-C4'-P energy: -6.132 tors. eta vs tors. theta energy: -6.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -68.746327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.746327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.746327 (E_RNA) where: Base-Base interactions energy: -30.443 where: short stacking energy: -26.594 Base-Backbone interact. energy: -0.385 local terms energy: -37.918022 where: bonds (distance) C4'-P energy: -8.364 bonds (distance) P-C4' energy: -8.805 flat angles C4'-P-C4' energy: -7.490 flat angles P-C4'-P energy: -4.141 tors. eta vs tors. theta energy: -9.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -54.712337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.712337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.712337 (E_RNA) where: Base-Base interactions energy: -16.418 where: short stacking energy: -16.418 Base-Backbone interact. energy: 0.321 local terms energy: -38.615840 where: bonds (distance) C4'-P energy: -8.794 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -10.514 flat angles P-C4'-P energy: -4.717 tors. eta vs tors. theta energy: -3.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -61.115240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.115240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.115240 (E_RNA) where: Base-Base interactions energy: -29.460 where: short stacking energy: -14.089 Base-Backbone interact. energy: -0.242 local terms energy: -31.413155 where: bonds (distance) C4'-P energy: -7.184 bonds (distance) P-C4' energy: -8.238 flat angles C4'-P-C4' energy: -9.528 flat angles P-C4'-P energy: -5.770 tors. eta vs tors. theta energy: -0.693 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: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -54.247570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.247570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.247570 (E_RNA) where: Base-Base interactions energy: -21.993 where: short stacking energy: -21.993 Base-Backbone interact. energy: -0.084 local terms energy: -32.170674 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -9.333 flat angles C4'-P-C4' energy: -8.753 flat angles P-C4'-P energy: -1.026 tors. eta vs tors. theta energy: -3.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -51.683298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.683298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.683298 (E_RNA) where: Base-Base interactions energy: -16.743 where: short stacking energy: -15.527 Base-Backbone interact. energy: -0.011 local terms energy: -34.929930 where: bonds (distance) C4'-P energy: -7.937 bonds (distance) P-C4' energy: -10.917 flat angles C4'-P-C4' energy: -8.360 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -0.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -54.168549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.168549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.168549 (E_RNA) where: Base-Base interactions energy: -21.453 where: short stacking energy: -21.147 Base-Backbone interact. energy: -0.105 local terms energy: -32.609784 where: bonds (distance) C4'-P energy: -7.942 bonds (distance) P-C4' energy: -9.717 flat angles C4'-P-C4' energy: -5.819 flat angles P-C4'-P energy: -4.931 tors. eta vs tors. theta energy: -4.201 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: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -98.702373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.702373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.702373 (E_RNA) where: Base-Base interactions energy: -55.308 where: short stacking energy: -27.136 Base-Backbone interact. energy: -0.210 local terms energy: -43.184609 where: bonds (distance) C4'-P energy: -9.059 bonds (distance) P-C4' energy: -9.373 flat angles C4'-P-C4' energy: -10.540 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -7.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -82.281982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.281982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.281982 (E_RNA) where: Base-Base interactions energy: -43.699 where: short stacking energy: -33.168 Base-Backbone interact. energy: -0.000 local terms energy: -38.583442 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -7.383 flat angles C4'-P-C4' energy: -9.578 flat angles P-C4'-P energy: -3.306 tors. eta vs tors. theta energy: -7.962 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: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -102.077492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.077492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.077492 (E_RNA) where: Base-Base interactions energy: -59.304 where: short stacking energy: -34.854 Base-Backbone interact. energy: -0.009 local terms energy: -42.764647 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -9.101 flat angles C4'-P-C4' energy: -9.894 flat angles P-C4'-P energy: -6.001 tors. eta vs tors. theta energy: -7.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -66.220734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.220734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.220734 (E_RNA) where: Base-Base interactions energy: -25.793 where: short stacking energy: -22.617 Base-Backbone interact. energy: -0.006 local terms energy: -40.421885 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -6.861 flat angles C4'-P-C4' energy: -9.029 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -7.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -68.986471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.986471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.986471 (E_RNA) where: Base-Base interactions energy: -30.768 where: short stacking energy: -26.506 Base-Backbone interact. energy: -0.046 local terms energy: -38.173187 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -8.426 flat angles C4'-P-C4' energy: -8.371 flat angles P-C4'-P energy: -5.192 tors. eta vs tors. theta energy: -5.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -53.943006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.943006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.943006 (E_RNA) where: Base-Base interactions energy: -20.364 where: short stacking energy: -16.432 Base-Backbone interact. energy: -0.068 local terms energy: -33.511115 where: bonds (distance) C4'-P energy: -10.972 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -8.781 flat angles P-C4'-P energy: -5.125 tors. eta vs tors. theta energy: -0.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -54.879076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.879076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.879076 (E_RNA) where: Base-Base interactions energy: -20.592 where: short stacking energy: -13.768 Base-Backbone interact. energy: -0.557 local terms energy: -33.730364 where: bonds (distance) C4'-P energy: -8.439 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -8.775 flat angles P-C4'-P energy: -4.141 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: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -59.321763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.321763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.321763 (E_RNA) where: Base-Base interactions energy: -19.367 where: short stacking energy: -18.115 Base-Backbone interact. energy: -0.019 local terms energy: -39.935993 where: bonds (distance) C4'-P energy: -9.797 bonds (distance) P-C4' energy: -10.230 flat angles C4'-P-C4' energy: -8.695 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: -4.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -57.267270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.267270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.267270 (E_RNA) where: Base-Base interactions energy: -23.293 where: short stacking energy: -18.284 Base-Backbone interact. energy: -0.633 local terms energy: -33.340927 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -8.093 flat angles C4'-P-C4' energy: -7.214 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -1.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -55.252847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.252847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.252847 (E_RNA) where: Base-Base interactions energy: -23.608 where: short stacking energy: -21.334 Base-Backbone interact. energy: -0.000 local terms energy: -31.644381 where: bonds (distance) C4'-P energy: -7.039 bonds (distance) P-C4' energy: -9.576 flat angles C4'-P-C4' energy: -7.418 flat angles P-C4'-P energy: -1.722 tors. eta vs tors. theta energy: -5.889 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: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -107.080868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.080868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.080868 (E_RNA) where: Base-Base interactions energy: -64.855 where: short stacking energy: -36.162 Base-Backbone interact. energy: -0.019 local terms energy: -42.207176 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -9.344 flat angles C4'-P-C4' energy: -9.419 flat angles P-C4'-P energy: -4.732 tors. eta vs tors. theta energy: -9.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -71.587416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.587416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.587416 (E_RNA) where: Base-Base interactions energy: -32.624 where: short stacking energy: -30.083 Base-Backbone interact. energy: -0.002 local terms energy: -38.961445 where: bonds (distance) C4'-P energy: -8.500 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -6.820 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -5.285 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: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -92.880684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.880684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.880684 (E_RNA) where: Base-Base interactions energy: -53.129 where: short stacking energy: -25.953 Base-Backbone interact. energy: -0.004 local terms energy: -39.747908 where: bonds (distance) C4'-P energy: -9.030 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -7.004 flat angles P-C4'-P energy: -6.308 tors. eta vs tors. theta energy: -6.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -69.682326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.682326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.682326 (E_RNA) where: Base-Base interactions energy: -33.807 where: short stacking energy: -23.731 Base-Backbone interact. energy: 0.103 local terms energy: -35.978489 where: bonds (distance) C4'-P energy: -8.836 bonds (distance) P-C4' energy: -7.346 flat angles C4'-P-C4' energy: -9.821 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -2.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -65.629557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.629557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.629557 (E_RNA) where: Base-Base interactions energy: -30.345 where: short stacking energy: -16.489 Base-Backbone interact. energy: -0.020 local terms energy: -35.264561 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -8.518 flat angles P-C4'-P energy: -2.657 tors. eta vs tors. theta energy: -4.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -62.856490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.856490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.856490 (E_RNA) where: Base-Base interactions energy: -26.358 where: short stacking energy: -23.423 Base-Backbone interact. energy: -0.000 local terms energy: -36.498559 where: bonds (distance) C4'-P energy: -6.119 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -6.282 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -6.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -64.872338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.872338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.872338 (E_RNA) where: Base-Base interactions energy: -31.359 where: short stacking energy: -31.359 Base-Backbone interact. energy: -0.001 local terms energy: -33.512914 where: bonds (distance) C4'-P energy: -5.127 bonds (distance) P-C4' energy: -9.610 flat angles C4'-P-C4' energy: -8.021 flat angles P-C4'-P energy: -3.390 tors. eta vs tors. theta energy: -7.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -55.949872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.949872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.949872 (E_RNA) where: Base-Base interactions energy: -26.775 where: short stacking energy: -18.985 Base-Backbone interact. energy: 0.176 local terms energy: -29.351245 where: bonds (distance) C4'-P energy: -5.243 bonds (distance) P-C4' energy: -9.056 flat angles C4'-P-C4' energy: -7.209 flat angles P-C4'-P energy: -6.283 tors. eta vs tors. theta energy: -1.561 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: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -50.980327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.980327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.980327 (E_RNA) where: Base-Base interactions energy: -13.358 where: short stacking energy: -13.358 Base-Backbone interact. energy: -0.005 local terms energy: -37.617128 where: bonds (distance) C4'-P energy: -6.663 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -8.994 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -3.202 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: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -47.102540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.102540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.102540 (E_RNA) where: Base-Base interactions energy: -19.211 where: short stacking energy: -8.986 Base-Backbone interact. energy: 0.042 local terms energy: -27.932918 where: bonds (distance) C4'-P energy: -9.730 bonds (distance) P-C4' energy: -4.779 flat angles C4'-P-C4' energy: -6.708 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -0.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -101.636291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.636291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.636291 (E_RNA) where: Base-Base interactions energy: -62.532 where: short stacking energy: -35.423 Base-Backbone interact. energy: 0.013 local terms energy: -39.117442 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -6.597 flat angles C4'-P-C4' energy: -8.308 flat angles P-C4'-P energy: -6.318 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: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -97.753730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.753730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.753730 (E_RNA) where: Base-Base interactions energy: -58.703 where: short stacking energy: -29.826 Base-Backbone interact. energy: -0.376 local terms energy: -38.674409 where: bonds (distance) C4'-P energy: -6.505 bonds (distance) P-C4' energy: -9.077 flat angles C4'-P-C4' energy: -9.652 flat angles P-C4'-P energy: -3.146 tors. eta vs tors. theta energy: -10.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -72.263900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.263900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.263900 (E_RNA) where: Base-Base interactions energy: -31.461 where: short stacking energy: -30.007 Base-Backbone interact. energy: -0.001 local terms energy: -40.802071 where: bonds (distance) C4'-P energy: -8.658 bonds (distance) P-C4' energy: -9.922 flat angles C4'-P-C4' energy: -8.266 flat angles P-C4'-P energy: -6.206 tors. eta vs tors. theta energy: -7.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -71.675621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.675621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.675621 (E_RNA) where: Base-Base interactions energy: -40.693 where: short stacking energy: -20.967 Base-Backbone interact. energy: -0.153 local terms energy: -30.829484 where: bonds (distance) C4'-P energy: -7.424 bonds (distance) P-C4' energy: -7.000 flat angles C4'-P-C4' energy: -10.156 flat angles P-C4'-P energy: -5.803 tors. eta vs tors. theta energy: -0.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -62.319396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.319396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.319396 (E_RNA) where: Base-Base interactions energy: -23.692 where: short stacking energy: -23.692 Base-Backbone interact. energy: -0.082 local terms energy: -38.545408 where: bonds (distance) C4'-P energy: -7.751 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -9.091 flat angles P-C4'-P energy: -6.145 tors. eta vs tors. theta energy: -5.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -60.374112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.374112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.374112 (E_RNA) where: Base-Base interactions energy: -28.805 where: short stacking energy: -20.027 Base-Backbone interact. energy: 0.259 local terms energy: -31.828384 where: bonds (distance) C4'-P energy: -8.765 bonds (distance) P-C4' energy: -8.763 flat angles C4'-P-C4' energy: -10.179 flat angles P-C4'-P energy: -0.152 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: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -53.426310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.426310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.426310 (E_RNA) where: Base-Base interactions energy: -24.602 where: short stacking energy: -22.529 Base-Backbone interact. energy: -0.090 local terms energy: -28.734291 where: bonds (distance) C4'-P energy: -7.051 bonds (distance) P-C4' energy: -8.107 flat angles C4'-P-C4' energy: -8.792 flat angles P-C4'-P energy: -5.024 tors. eta vs tors. theta energy: 0.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -55.735380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.735380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.735380 (E_RNA) where: Base-Base interactions energy: -22.466 where: short stacking energy: -16.463 Base-Backbone interact. energy: -0.011 local terms energy: -33.258472 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -7.228 flat angles C4'-P-C4' energy: -6.479 flat angles P-C4'-P energy: -4.883 tors. eta vs tors. theta energy: -6.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -48.189344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.189344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.189344 (E_RNA) where: Base-Base interactions energy: -14.652 where: short stacking energy: -14.408 Base-Backbone interact. energy: -0.139 local terms energy: -33.398317 where: bonds (distance) C4'-P energy: -8.367 bonds (distance) P-C4' energy: -8.984 flat angles C4'-P-C4' energy: -10.480 flat angles P-C4'-P energy: -3.709 tors. eta vs tors. theta energy: -1.858 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: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -61.621278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.621278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.621278 (E_RNA) where: Base-Base interactions energy: -28.119 where: short stacking energy: -24.559 Base-Backbone interact. energy: -0.013 local terms energy: -33.489455 where: bonds (distance) C4'-P energy: -6.066 bonds (distance) P-C4' energy: -7.487 flat angles C4'-P-C4' energy: -7.710 flat angles P-C4'-P energy: -4.272 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: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -93.160521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.160521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.160521 (E_RNA) where: Base-Base interactions energy: -59.788 where: short stacking energy: -31.758 Base-Backbone interact. energy: -0.001 local terms energy: -33.372465 where: bonds (distance) C4'-P energy: -7.585 bonds (distance) P-C4' energy: -5.353 flat angles C4'-P-C4' energy: -7.797 flat angles P-C4'-P energy: -4.587 tors. eta vs tors. theta energy: -8.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -102.570060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.570060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.570060 (E_RNA) where: Base-Base interactions energy: -59.421 where: short stacking energy: -32.650 Base-Backbone interact. energy: -0.490 local terms energy: -42.659918 where: bonds (distance) C4'-P energy: -8.865 bonds (distance) P-C4' energy: -8.852 flat angles C4'-P-C4' energy: -8.204 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -8.069 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: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -67.930689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.930689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.930689 (E_RNA) where: Base-Base interactions energy: -30.457 where: short stacking energy: -28.994 Base-Backbone interact. energy: -0.050 local terms energy: -37.423726 where: bonds (distance) C4'-P energy: -7.759 bonds (distance) P-C4' energy: -8.488 flat angles C4'-P-C4' energy: -7.753 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -6.322 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: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -60.475735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.475735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.475735 (E_RNA) where: Base-Base interactions energy: -23.441 where: short stacking energy: -22.233 Base-Backbone interact. energy: -0.004 local terms energy: -37.030912 where: bonds (distance) C4'-P energy: -9.048 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -10.344 flat angles P-C4'-P energy: -4.231 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: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -77.336423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.336423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.336423 (E_RNA) where: Base-Base interactions energy: -47.127 where: short stacking energy: -24.841 Base-Backbone interact. energy: 0.074 local terms energy: -30.283466 where: bonds (distance) C4'-P energy: -5.810 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -6.266 flat angles P-C4'-P energy: -4.181 tors. eta vs tors. theta energy: -5.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -59.057302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.057302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.057302 (E_RNA) where: Base-Base interactions energy: -23.053 where: short stacking energy: -21.275 Base-Backbone interact. energy: -0.002 local terms energy: -36.001587 where: bonds (distance) C4'-P energy: -7.586 bonds (distance) P-C4' energy: -8.392 flat angles C4'-P-C4' energy: -8.101 flat angles P-C4'-P energy: -6.360 tors. eta vs tors. theta energy: -5.562 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: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -57.148306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.148306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.148306 (E_RNA) where: Base-Base interactions energy: -30.262 where: short stacking energy: -14.801 Base-Backbone interact. energy: -0.202 local terms energy: -26.684339 where: bonds (distance) C4'-P energy: -8.993 bonds (distance) P-C4' energy: -9.092 flat angles C4'-P-C4' energy: -6.063 flat angles P-C4'-P energy: -4.403 tors. eta vs tors. theta energy: 1.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -56.692245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.692245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.692245 (E_RNA) where: Base-Base interactions energy: -22.219 where: short stacking energy: -22.219 Base-Backbone interact. energy: -0.783 local terms energy: -33.690770 where: bonds (distance) C4'-P energy: -9.370 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -5.596 flat angles P-C4'-P energy: -4.389 tors. eta vs tors. theta energy: -6.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -45.528850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.528850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.528850 (E_RNA) where: Base-Base interactions energy: -13.481 where: short stacking energy: -13.481 Base-Backbone interact. energy: -0.074 local terms energy: -31.974095 where: bonds (distance) C4'-P energy: -6.190 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -8.721 flat angles P-C4'-P energy: -5.455 tors. eta vs tors. theta energy: -1.164 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: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -56.360314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.360314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.360314 (E_RNA) where: Base-Base interactions energy: -21.038 where: short stacking energy: -21.038 Base-Backbone interact. energy: -0.001 local terms energy: -35.321103 where: bonds (distance) C4'-P energy: -6.833 bonds (distance) P-C4' energy: -10.550 flat angles C4'-P-C4' energy: -8.553 flat angles P-C4'-P energy: -5.136 tors. eta vs tors. theta energy: -4.249 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: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -107.684563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.684563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.684563 (E_RNA) where: Base-Base interactions energy: -63.731 where: short stacking energy: -32.822 Base-Backbone interact. energy: -0.056 local terms energy: -43.898080 where: bonds (distance) C4'-P energy: -8.712 bonds (distance) P-C4' energy: -9.432 flat angles C4'-P-C4' energy: -9.330 flat angles P-C4'-P energy: -6.062 tors. eta vs tors. theta energy: -10.362 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: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -97.179975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.179975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.179975 (E_RNA) where: Base-Base interactions energy: -64.805 where: short stacking energy: -34.262 Base-Backbone interact. energy: -0.020 local terms energy: -32.354957 where: bonds (distance) C4'-P energy: -6.030 bonds (distance) P-C4' energy: -7.583 flat angles C4'-P-C4' energy: -8.713 flat angles P-C4'-P energy: -4.229 tors. eta vs tors. theta energy: -5.800 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: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -75.905387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.905387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.905387 (E_RNA) where: Base-Base interactions energy: -39.430 where: short stacking energy: -33.762 Base-Backbone interact. energy: -0.105 local terms energy: -36.370395 where: bonds (distance) C4'-P energy: -8.136 bonds (distance) P-C4' energy: -9.456 flat angles C4'-P-C4' energy: -8.624 flat angles P-C4'-P energy: -4.589 tors. eta vs tors. theta energy: -5.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -60.356443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.356443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.356443 (E_RNA) where: Base-Base interactions energy: -25.518 where: short stacking energy: -25.518 Base-Backbone interact. energy: 0.250 local terms energy: -35.088429 where: bonds (distance) C4'-P energy: -9.138 bonds (distance) P-C4' energy: -8.484 flat angles C4'-P-C4' energy: -10.422 flat angles P-C4'-P energy: -4.081 tors. eta vs tors. theta energy: -2.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -59.742304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.742304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.742304 (E_RNA) where: Base-Base interactions energy: -25.378 where: short stacking energy: -20.423 Base-Backbone interact. energy: -0.018 local terms energy: -34.346229 where: bonds (distance) C4'-P energy: -9.830 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -7.250 flat angles P-C4'-P energy: -6.104 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: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -68.160902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.160902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.160902 (E_RNA) where: Base-Base interactions energy: -34.860 where: short stacking energy: -18.430 Base-Backbone interact. energy: -0.031 local terms energy: -33.269828 where: bonds (distance) C4'-P energy: -8.600 bonds (distance) P-C4' energy: -8.690 flat angles C4'-P-C4' energy: -8.144 flat angles P-C4'-P energy: -3.577 tors. eta vs tors. theta energy: -4.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -53.721110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.721110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.721110 (E_RNA) where: Base-Base interactions energy: -19.656 where: short stacking energy: -14.461 Base-Backbone interact. energy: -0.005 local terms energy: -34.060597 where: bonds (distance) C4'-P energy: -8.748 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -6.279 flat angles P-C4'-P energy: -4.745 tors. eta vs tors. theta energy: -3.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -49.798268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.798268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.798268 (E_RNA) where: Base-Base interactions energy: -21.739 where: short stacking energy: -21.739 Base-Backbone interact. energy: -0.000 local terms energy: -28.059541 where: bonds (distance) C4'-P energy: -4.634 bonds (distance) P-C4' energy: -6.959 flat angles C4'-P-C4' energy: -9.632 flat angles P-C4'-P energy: -3.701 tors. eta vs tors. theta energy: -3.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -60.222591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.222591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.222591 (E_RNA) where: Base-Base interactions energy: -25.662 where: short stacking energy: -22.339 Base-Backbone interact. energy: -0.038 local terms energy: -34.523037 where: bonds (distance) C4'-P energy: -6.601 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -9.040 flat angles P-C4'-P energy: -4.555 tors. eta vs tors. theta energy: -3.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -49.638279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.638279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.638279 (E_RNA) where: Base-Base interactions energy: -20.933 where: short stacking energy: -19.184 Base-Backbone interact. energy: -0.001 local terms energy: -28.704336 where: bonds (distance) C4'-P energy: -4.535 bonds (distance) P-C4' energy: -9.377 flat angles C4'-P-C4' energy: -5.313 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: -2.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -104.469908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.469908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.469908 (E_RNA) where: Base-Base interactions energy: -58.010 where: short stacking energy: -32.113 Base-Backbone interact. energy: -0.609 local terms energy: -45.850956 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -9.640 flat angles C4'-P-C4' energy: -7.763 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -10.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -91.506289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.506289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.506289 (E_RNA) where: Base-Base interactions energy: -57.301 where: short stacking energy: -29.168 Base-Backbone interact. energy: -0.011 local terms energy: -34.194964 where: bonds (distance) C4'-P energy: -5.161 bonds (distance) P-C4' energy: -9.975 flat angles C4'-P-C4' energy: -9.139 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: -4.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -66.549674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.549674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.549674 (E_RNA) where: Base-Base interactions energy: -33.447 where: short stacking energy: -26.326 Base-Backbone interact. energy: 0.502 local terms energy: -33.604492 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -6.737 flat angles C4'-P-C4' energy: -8.020 flat angles P-C4'-P energy: -4.277 tors. eta vs tors. theta energy: -4.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -75.709771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.709771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.709771 (E_RNA) where: Base-Base interactions energy: -38.189 where: short stacking energy: -15.175 Base-Backbone interact. energy: 0.315 local terms energy: -37.836643 where: bonds (distance) C4'-P energy: -9.585 bonds (distance) P-C4' energy: -9.834 flat angles C4'-P-C4' energy: -6.346 flat angles P-C4'-P energy: -6.957 tors. eta vs tors. theta energy: -5.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -69.105904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.105904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.105904 (E_RNA) where: Base-Base interactions energy: -29.809 where: short stacking energy: -18.980 Base-Backbone interact. energy: -0.109 local terms energy: -39.187646 where: bonds (distance) C4'-P energy: -6.725 bonds (distance) P-C4' energy: -7.106 flat angles C4'-P-C4' energy: -10.230 flat angles P-C4'-P energy: -8.777 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: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -62.575256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.575256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.575256 (E_RNA) where: Base-Base interactions energy: -26.006 where: short stacking energy: -26.006 Base-Backbone interact. energy: -0.013 local terms energy: -36.556306 where: bonds (distance) C4'-P energy: -6.261 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -8.624 flat angles P-C4'-P energy: -3.906 tors. eta vs tors. theta energy: -7.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -59.351540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.351540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.351540 (E_RNA) where: Base-Base interactions energy: -28.643 where: short stacking energy: -22.445 Base-Backbone interact. energy: -0.490 local terms energy: -30.218366 where: bonds (distance) C4'-P energy: -6.786 bonds (distance) P-C4' energy: -8.945 flat angles C4'-P-C4' energy: -6.277 flat angles P-C4'-P energy: -2.228 tors. eta vs tors. theta energy: -5.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -56.249548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.249548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.249548 (E_RNA) where: Base-Base interactions energy: -21.650 where: short stacking energy: -20.798 Base-Backbone interact. energy: -0.159 local terms energy: -34.440249 where: bonds (distance) C4'-P energy: -8.413 bonds (distance) P-C4' energy: -8.392 flat angles C4'-P-C4' energy: -10.179 flat angles P-C4'-P energy: -4.296 tors. eta vs tors. theta energy: -3.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -53.748319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.748319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.748319 (E_RNA) where: Base-Base interactions energy: -26.939 where: short stacking energy: -14.686 Base-Backbone interact. energy: -0.120 local terms energy: -26.689348 where: bonds (distance) C4'-P energy: -8.869 bonds (distance) P-C4' energy: -6.375 flat angles C4'-P-C4' energy: -9.429 flat angles P-C4'-P energy: -3.138 tors. eta vs tors. theta energy: 1.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -50.504906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.504906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.504906 (E_RNA) where: Base-Base interactions energy: -24.504 where: short stacking energy: -13.357 Base-Backbone interact. energy: -0.709 local terms energy: -25.291234 where: bonds (distance) C4'-P energy: -5.080 bonds (distance) P-C4' energy: -7.660 flat angles C4'-P-C4' energy: -7.120 flat angles P-C4'-P energy: -3.359 tors. eta vs tors. theta energy: -2.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -109.430554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.430554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.430554 (E_RNA) where: Base-Base interactions energy: -63.184 where: short stacking energy: -33.168 Base-Backbone interact. energy: -0.004 local terms energy: -46.242354 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -10.059 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -9.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -100.420328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.420328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.420328 (E_RNA) where: Base-Base interactions energy: -61.005 where: short stacking energy: -33.738 Base-Backbone interact. energy: -0.887 local terms energy: -38.528254 where: bonds (distance) C4'-P energy: -9.271 bonds (distance) P-C4' energy: -8.489 flat angles C4'-P-C4' energy: -8.889 flat angles P-C4'-P energy: -6.293 tors. eta vs tors. theta energy: -5.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -74.208198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.208198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.208198 (E_RNA) where: Base-Base interactions energy: -30.768 where: short stacking energy: -24.870 Base-Backbone interact. energy: -0.149 local terms energy: -43.291741 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -8.680 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -6.155 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: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -71.485351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.485351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.485351 (E_RNA) where: Base-Base interactions energy: -37.296 where: short stacking energy: -28.835 Base-Backbone interact. energy: -0.041 local terms energy: -34.148401 where: bonds (distance) C4'-P energy: -6.969 bonds (distance) P-C4' energy: -10.351 flat angles C4'-P-C4' energy: -6.167 flat angles P-C4'-P energy: -4.961 tors. eta vs tors. theta energy: -5.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -58.244442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.244442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.244442 (E_RNA) where: Base-Base interactions energy: -23.914 where: short stacking energy: -20.436 Base-Backbone interact. energy: -0.000 local terms energy: -34.330451 where: bonds (distance) C4'-P energy: -6.476 bonds (distance) P-C4' energy: -8.796 flat angles C4'-P-C4' energy: -8.796 flat angles P-C4'-P energy: -5.233 tors. eta vs tors. theta energy: -5.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -60.137260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.137260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.137260 (E_RNA) where: Base-Base interactions energy: -24.771 where: short stacking energy: -24.771 Base-Backbone interact. energy: -0.000 local terms energy: -35.365735 where: bonds (distance) C4'-P energy: -8.545 bonds (distance) P-C4' energy: -11.096 flat angles C4'-P-C4' energy: -5.207 flat angles P-C4'-P energy: -6.263 tors. eta vs tors. theta energy: -4.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -56.864533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.864533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.864533 (E_RNA) where: Base-Base interactions energy: -19.401 where: short stacking energy: -19.401 Base-Backbone interact. energy: -0.016 local terms energy: -37.447430 where: bonds (distance) C4'-P energy: -7.273 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -6.174 flat angles P-C4'-P energy: -6.375 tors. eta vs tors. theta energy: -6.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -71.616335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.616335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.616335 (E_RNA) where: Base-Base interactions energy: -42.344 where: short stacking energy: -27.162 Base-Backbone interact. energy: -0.001 local terms energy: -29.270702 where: bonds (distance) C4'-P energy: 1.352 bonds (distance) P-C4' energy: -10.158 flat angles C4'-P-C4' energy: -9.789 flat angles P-C4'-P energy: -2.986 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: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -51.186079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.186079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.186079 (E_RNA) where: Base-Base interactions energy: -19.653 where: short stacking energy: -19.653 Base-Backbone interact. energy: -0.017 local terms energy: -31.516011 where: bonds (distance) C4'-P energy: -5.995 bonds (distance) P-C4' energy: -5.127 flat angles C4'-P-C4' energy: -8.618 flat angles P-C4'-P energy: -5.109 tors. eta vs tors. theta energy: -6.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -49.843838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.843838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.843838 (E_RNA) where: Base-Base interactions energy: -18.178 where: short stacking energy: -11.890 Base-Backbone interact. energy: -0.359 local terms energy: -31.306458 where: bonds (distance) C4'-P energy: -8.679 bonds (distance) P-C4' energy: -10.818 flat angles C4'-P-C4' energy: -4.535 flat angles P-C4'-P energy: -6.230 tors. eta vs tors. theta energy: -1.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -105.606640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.606640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.606640 (E_RNA) where: Base-Base interactions energy: -62.555 where: short stacking energy: -35.109 Base-Backbone interact. energy: -0.654 local terms energy: -42.396743 where: bonds (distance) C4'-P energy: -6.899 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -10.844 flat angles P-C4'-P energy: -5.056 tors. eta vs tors. theta energy: -10.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -104.153108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.153108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.153108 (E_RNA) where: Base-Base interactions energy: -69.403 where: short stacking energy: -32.035 Base-Backbone interact. energy: -0.029 local terms energy: -34.720771 where: bonds (distance) C4'-P energy: -8.430 bonds (distance) P-C4' energy: -10.168 flat angles C4'-P-C4' energy: -8.953 flat angles P-C4'-P energy: -2.104 tors. eta vs tors. theta energy: -5.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -92.449108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.449108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.449108 (E_RNA) where: Base-Base interactions energy: -60.681 where: short stacking energy: -18.138 Base-Backbone interact. energy: 1.117 local terms energy: -32.885343 where: bonds (distance) C4'-P energy: -8.728 bonds (distance) P-C4' energy: -9.401 flat angles C4'-P-C4' energy: -7.021 flat angles P-C4'-P energy: -4.507 tors. eta vs tors. theta energy: -3.228 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: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -63.095971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.095971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.095971 (E_RNA) where: Base-Base interactions energy: -26.180 where: short stacking energy: -22.162 Base-Backbone interact. energy: -0.190 local terms energy: -36.725987 where: bonds (distance) C4'-P energy: -9.396 bonds (distance) P-C4' energy: -9.591 flat angles C4'-P-C4' energy: -8.821 flat angles P-C4'-P energy: -4.094 tors. eta vs tors. theta energy: -4.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -59.972090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.972090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.972090 (E_RNA) where: Base-Base interactions energy: -23.093 where: short stacking energy: -22.993 Base-Backbone interact. energy: -0.006 local terms energy: -36.872228 where: bonds (distance) C4'-P energy: -9.242 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -5.613 flat angles P-C4'-P energy: -6.777 tors. eta vs tors. theta energy: -5.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -72.194448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.194448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.194448 (E_RNA) where: Base-Base interactions energy: -39.428 where: short stacking energy: -21.879 Base-Backbone interact. energy: -0.051 local terms energy: -32.715120 where: bonds (distance) C4'-P energy: -7.779 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -6.914 flat angles P-C4'-P energy: -7.938 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: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -52.226039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.226039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.226039 (E_RNA) where: Base-Base interactions energy: -18.543 where: short stacking energy: -15.155 Base-Backbone interact. energy: -0.025 local terms energy: -33.657885 where: bonds (distance) C4'-P energy: -9.498 bonds (distance) P-C4' energy: -7.864 flat angles C4'-P-C4' energy: -7.608 flat angles P-C4'-P energy: -5.788 tors. eta vs tors. theta energy: -2.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -65.107473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.107473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.107473 (E_RNA) where: Base-Base interactions energy: -31.866 where: short stacking energy: -24.477 Base-Backbone interact. energy: -0.007 local terms energy: -33.234321 where: bonds (distance) C4'-P energy: -6.765 bonds (distance) P-C4' energy: -6.515 flat angles C4'-P-C4' energy: -7.328 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -6.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -48.074066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.074066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.074066 (E_RNA) where: Base-Base interactions energy: -20.960 where: short stacking energy: -8.677 Base-Backbone interact. energy: -0.103 local terms energy: -27.010853 where: bonds (distance) C4'-P energy: -9.903 bonds (distance) P-C4' energy: -7.283 flat angles C4'-P-C4' energy: -4.951 flat angles P-C4'-P energy: -5.731 tors. eta vs tors. theta energy: 0.857 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: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -55.491358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.491358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.491358 (E_RNA) where: Base-Base interactions energy: -22.023 where: short stacking energy: -21.745 Base-Backbone interact. energy: -0.000 local terms energy: -33.468029 where: bonds (distance) C4'-P energy: -5.329 bonds (distance) P-C4' energy: -10.880 flat angles C4'-P-C4' energy: -8.346 flat angles P-C4'-P energy: -5.466 tors. eta vs tors. theta energy: -3.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -103.178249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.178249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.178249 (E_RNA) where: Base-Base interactions energy: -59.919 where: short stacking energy: -32.606 Base-Backbone interact. energy: -0.074 local terms energy: -43.184775 where: bonds (distance) C4'-P energy: -8.190 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -9.834 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -8.376 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: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -102.318050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.318050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.318050 (E_RNA) where: Base-Base interactions energy: -67.498 where: short stacking energy: -23.866 Base-Backbone interact. energy: -0.073 local terms energy: -34.746448 where: bonds (distance) C4'-P energy: -9.158 bonds (distance) P-C4' energy: -9.239 flat angles C4'-P-C4' energy: -5.326 flat angles P-C4'-P energy: -5.934 tors. eta vs tors. theta energy: -5.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -102.823141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.823141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.823141 (E_RNA) where: Base-Base interactions energy: -56.933 where: short stacking energy: -23.969 Base-Backbone interact. energy: -0.460 local terms energy: -45.429926 where: bonds (distance) C4'-P energy: -10.301 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -7.916 flat angles P-C4'-P energy: -8.313 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: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -60.333417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.333417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.333417 (E_RNA) where: Base-Base interactions energy: -27.167 where: short stacking energy: -21.675 Base-Backbone interact. energy: -0.030 local terms energy: -33.135746 where: bonds (distance) C4'-P energy: -6.953 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -5.734 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: -4.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -61.210757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.210757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.210757 (E_RNA) where: Base-Base interactions energy: -28.792 where: short stacking energy: -25.894 Base-Backbone interact. energy: -0.111 local terms energy: -32.308333 where: bonds (distance) C4'-P energy: -9.833 bonds (distance) P-C4' energy: -6.451 flat angles C4'-P-C4' energy: -7.002 flat angles P-C4'-P energy: -3.957 tors. eta vs tors. theta energy: -5.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -53.769096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.769096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.769096 (E_RNA) where: Base-Base interactions energy: -24.959 where: short stacking energy: -5.163 Base-Backbone interact. energy: -0.142 local terms energy: -28.668259 where: bonds (distance) C4'-P energy: -7.674 bonds (distance) P-C4' energy: -8.823 flat angles C4'-P-C4' energy: -8.394 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: 2.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -63.924112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.924112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.924112 (E_RNA) where: Base-Base interactions energy: -27.746 where: short stacking energy: -25.467 Base-Backbone interact. energy: -0.154 local terms energy: -36.024525 where: bonds (distance) C4'-P energy: -7.647 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -8.702 flat angles P-C4'-P energy: -5.487 tors. eta vs tors. theta energy: -3.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -49.037667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.037667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.037667 (E_RNA) where: Base-Base interactions energy: -16.106 where: short stacking energy: -14.512 Base-Backbone interact. energy: -1.036 local terms energy: -31.895491 where: bonds (distance) C4'-P energy: -5.624 bonds (distance) P-C4' energy: -10.233 flat angles C4'-P-C4' energy: -9.329 flat angles P-C4'-P energy: -5.365 tors. eta vs tors. theta energy: -1.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -48.144744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.144744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.144744 (E_RNA) where: Base-Base interactions energy: -15.282 where: short stacking energy: -15.282 Base-Backbone interact. energy: -0.013 local terms energy: -32.850358 where: bonds (distance) C4'-P energy: -8.331 bonds (distance) P-C4' energy: -10.644 flat angles C4'-P-C4' energy: -6.352 flat angles P-C4'-P energy: -2.968 tors. eta vs tors. theta energy: -4.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -51.379286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.379286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.379286 (E_RNA) where: Base-Base interactions energy: -16.832 where: short stacking energy: -16.832 Base-Backbone interact. energy: -0.127 local terms energy: -34.420725 where: bonds (distance) C4'-P energy: -9.233 bonds (distance) P-C4' energy: -9.662 flat angles C4'-P-C4' energy: -8.259 flat angles P-C4'-P energy: -4.959 tors. eta vs tors. theta energy: -2.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -108.851348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.851348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.851348 (E_RNA) where: Base-Base interactions energy: -70.391 where: short stacking energy: -26.260 Base-Backbone interact. energy: -0.060 local terms energy: -38.399857 where: bonds (distance) C4'-P energy: -8.091 bonds (distance) P-C4' energy: -10.690 flat angles C4'-P-C4' energy: -6.567 flat angles P-C4'-P energy: -5.933 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: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -99.587629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.587629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.587629 (E_RNA) where: Base-Base interactions energy: -56.270 where: short stacking energy: -29.769 Base-Backbone interact. energy: -0.047 local terms energy: -43.270569 where: bonds (distance) C4'-P energy: -7.942 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -10.069 flat angles P-C4'-P energy: -6.599 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: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -102.435024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.435024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.435024 (E_RNA) where: Base-Base interactions energy: -57.883 where: short stacking energy: -31.155 Base-Backbone interact. energy: -0.013 local terms energy: -44.539677 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -9.527 flat angles C4'-P-C4' energy: -9.858 flat angles P-C4'-P energy: -4.962 tors. eta vs tors. theta energy: -9.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -78.205435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.205435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.205435 (E_RNA) where: Base-Base interactions energy: -44.117 where: short stacking energy: -24.536 Base-Backbone interact. energy: -0.040 local terms energy: -34.048441 where: bonds (distance) C4'-P energy: -7.863 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -5.114 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -2.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -61.725845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.725845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.725845 (E_RNA) where: Base-Base interactions energy: -30.445 where: short stacking energy: -29.049 Base-Backbone interact. energy: -0.086 local terms energy: -31.194286 where: bonds (distance) C4'-P energy: -4.625 bonds (distance) P-C4' energy: -3.787 flat angles C4'-P-C4' energy: -10.193 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -5.227 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: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -61.159305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.159305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.159305 (E_RNA) where: Base-Base interactions energy: -27.412 where: short stacking energy: -16.940 Base-Backbone interact. energy: -2.313 local terms energy: -31.434169 where: bonds (distance) C4'-P energy: -7.242 bonds (distance) P-C4' energy: -8.650 flat angles C4'-P-C4' energy: -5.706 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -4.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -70.874475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.874475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.874475 (E_RNA) where: Base-Base interactions energy: -27.574 where: short stacking energy: -27.574 Base-Backbone interact. energy: -0.000 local terms energy: -43.299929 where: bonds (distance) C4'-P energy: -8.881 bonds (distance) P-C4' energy: -9.936 flat angles C4'-P-C4' energy: -9.052 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -7.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -51.205168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.205168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.205168 (E_RNA) where: Base-Base interactions energy: -16.938 where: short stacking energy: -16.650 Base-Backbone interact. energy: -0.895 local terms energy: -33.371416 where: bonds (distance) C4'-P energy: -6.397 bonds (distance) P-C4' energy: -10.290 flat angles C4'-P-C4' energy: -5.673 flat angles P-C4'-P energy: -6.975 tors. eta vs tors. theta energy: -4.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -55.162528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.162528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.162528 (E_RNA) where: Base-Base interactions energy: -22.090 where: short stacking energy: -21.404 Base-Backbone interact. energy: -0.712 local terms energy: -32.361073 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -6.759 flat angles C4'-P-C4' energy: -8.672 flat angles P-C4'-P energy: -4.983 tors. eta vs tors. theta energy: -2.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -45.728990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.728990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.728990 (E_RNA) where: Base-Base interactions energy: -14.215 where: short stacking energy: -14.215 Base-Backbone interact. energy: -0.021 local terms energy: -31.493357 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -6.597 flat angles C4'-P-C4' energy: -6.732 flat angles P-C4'-P energy: -6.186 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: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -109.822818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.822818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.822818 (E_RNA) where: Base-Base interactions energy: -70.136 where: short stacking energy: -26.320 Base-Backbone interact. energy: -1.457 local terms energy: -38.230471 where: bonds (distance) C4'-P energy: -8.190 bonds (distance) P-C4' energy: -8.933 flat angles C4'-P-C4' energy: -9.760 flat angles P-C4'-P energy: -5.191 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: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -101.912233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.912233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.912233 (E_RNA) where: Base-Base interactions energy: -57.125 where: short stacking energy: -33.734 Base-Backbone interact. energy: -0.011 local terms energy: -44.776198 where: bonds (distance) C4'-P energy: -9.763 bonds (distance) P-C4' energy: -7.749 flat angles C4'-P-C4' energy: -9.674 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -9.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -98.177486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.177486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.177486 (E_RNA) where: Base-Base interactions energy: -61.859 where: short stacking energy: -27.577 Base-Backbone interact. energy: -0.011 local terms energy: -36.307580 where: bonds (distance) C4'-P energy: -9.033 bonds (distance) P-C4' energy: -9.901 flat angles C4'-P-C4' energy: -5.799 flat angles P-C4'-P energy: -5.234 tors. eta vs tors. theta energy: -6.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -63.988372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.988372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.988372 (E_RNA) where: Base-Base interactions energy: -29.375 where: short stacking energy: -24.192 Base-Backbone interact. energy: -0.021 local terms energy: -34.592721 where: bonds (distance) C4'-P energy: -7.321 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -9.025 flat angles P-C4'-P energy: -5.586 tors. eta vs tors. theta energy: -4.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -75.885684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.885684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.885684 (E_RNA) where: Base-Base interactions energy: -43.285 where: short stacking energy: -21.762 Base-Backbone interact. energy: -0.068 local terms energy: -32.532565 where: bonds (distance) C4'-P energy: -7.238 bonds (distance) P-C4' energy: -9.310 flat angles C4'-P-C4' energy: -10.354 flat angles P-C4'-P energy: -2.396 tors. eta vs tors. theta energy: -3.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -75.165125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.165125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.165125 (E_RNA) where: Base-Base interactions energy: -39.275 where: short stacking energy: -18.067 Base-Backbone interact. energy: -0.339 local terms energy: -35.551225 where: bonds (distance) C4'-P energy: -8.315 bonds (distance) P-C4' energy: -9.383 flat angles C4'-P-C4' energy: -9.311 flat angles P-C4'-P energy: -4.058 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: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -54.803494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.803494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.803494 (E_RNA) where: Base-Base interactions energy: -20.746 where: short stacking energy: -20.746 Base-Backbone interact. energy: -0.038 local terms energy: -34.019564 where: bonds (distance) C4'-P energy: -8.818 bonds (distance) P-C4' energy: -7.632 flat angles C4'-P-C4' energy: -9.313 flat angles P-C4'-P energy: -5.203 tors. eta vs tors. theta energy: -3.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -56.499050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.499050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.499050 (E_RNA) where: Base-Base interactions energy: -27.397 where: short stacking energy: -14.560 Base-Backbone interact. energy: 0.307 local terms energy: -29.409592 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -9.831 flat angles C4'-P-C4' energy: -8.162 flat angles P-C4'-P energy: -1.529 tors. eta vs tors. theta energy: 0.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -44.078271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.078271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.078271 (E_RNA) where: Base-Base interactions energy: -16.559 where: short stacking energy: -15.609 Base-Backbone interact. energy: -0.900 local terms energy: -26.619130 where: bonds (distance) C4'-P energy: -6.547 bonds (distance) P-C4' energy: -9.310 flat angles C4'-P-C4' energy: -7.405 flat angles P-C4'-P energy: -3.113 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: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -56.158836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.158836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.158836 (E_RNA) where: Base-Base interactions energy: -22.678 where: short stacking energy: -18.316 Base-Backbone interact. energy: -0.008 local terms energy: -33.473385 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -7.368 flat angles C4'-P-C4' energy: -6.934 flat angles P-C4'-P energy: -5.513 tors. eta vs tors. theta energy: -3.630 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: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -103.279383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.279383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.279383 (E_RNA) where: Base-Base interactions energy: -60.129 where: short stacking energy: -28.411 Base-Backbone interact. energy: -0.010 local terms energy: -43.140536 where: bonds (distance) C4'-P energy: -8.865 bonds (distance) P-C4' energy: -9.274 flat angles C4'-P-C4' energy: -10.236 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: -7.479 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: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -108.115992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.115992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.115992 (E_RNA) where: Base-Base interactions energy: -67.487 where: short stacking energy: -30.161 Base-Backbone interact. energy: -1.116 local terms energy: -39.513802 where: bonds (distance) C4'-P energy: -6.125 bonds (distance) P-C4' energy: -10.230 flat angles C4'-P-C4' energy: -10.190 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -7.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -89.274663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.274663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.274663 (E_RNA) where: Base-Base interactions energy: -49.695 where: short stacking energy: -27.357 Base-Backbone interact. energy: -0.067 local terms energy: -39.512322 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -9.429 flat angles C4'-P-C4' energy: -11.305 flat angles P-C4'-P energy: -2.400 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: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -65.291119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.291119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.291119 (E_RNA) where: Base-Base interactions energy: -25.433 where: short stacking energy: -25.433 Base-Backbone interact. energy: -0.082 local terms energy: -39.776291 where: bonds (distance) C4'-P energy: -9.245 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -8.932 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -3.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -91.428919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.428919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.428919 (E_RNA) where: Base-Base interactions energy: -58.729 where: short stacking energy: -23.707 Base-Backbone interact. energy: -0.050 local terms energy: -32.649251 where: bonds (distance) C4'-P energy: -7.532 bonds (distance) P-C4' energy: -5.788 flat angles C4'-P-C4' energy: -9.495 flat angles P-C4'-P energy: -4.916 tors. eta vs tors. theta energy: -4.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -67.583254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.583254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.583254 (E_RNA) where: Base-Base interactions energy: -22.051 where: short stacking energy: -23.292 Base-Backbone interact. energy: -0.217 local terms energy: -45.315055 where: bonds (distance) C4'-P energy: -8.765 bonds (distance) P-C4' energy: -9.897 flat angles C4'-P-C4' energy: -10.530 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -8.508 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: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -57.150749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.150749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.150749 (E_RNA) where: Base-Base interactions energy: -22.832 where: short stacking energy: -18.468 Base-Backbone interact. energy: -0.618 local terms energy: -33.701364 where: bonds (distance) C4'-P energy: -7.763 bonds (distance) P-C4' energy: -8.012 flat angles C4'-P-C4' energy: -8.283 flat angles P-C4'-P energy: -5.066 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: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -55.279276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.279276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.279276 (E_RNA) where: Base-Base interactions energy: -22.678 where: short stacking energy: -22.413 Base-Backbone interact. energy: -0.096 local terms energy: -32.505150 where: bonds (distance) C4'-P energy: -7.064 bonds (distance) P-C4' energy: -7.092 flat angles C4'-P-C4' energy: -8.722 flat angles P-C4'-P energy: -5.413 tors. eta vs tors. theta energy: -4.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -55.946776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.946776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.946776 (E_RNA) where: Base-Base interactions energy: -21.541 where: short stacking energy: -19.233 Base-Backbone interact. energy: -0.001 local terms energy: -34.404242 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.137 flat angles P-C4'-P energy: -4.802 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -51.138870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.138870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.138870 (E_RNA) where: Base-Base interactions energy: -16.943 where: short stacking energy: -16.943 Base-Backbone interact. energy: -0.092 local terms energy: -34.104349 where: bonds (distance) C4'-P energy: -2.137 bonds (distance) P-C4' energy: -10.088 flat angles C4'-P-C4' energy: -10.171 flat angles P-C4'-P energy: -6.217 tors. eta vs tors. theta energy: -5.492 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: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -111.207263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.207263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.207263 (E_RNA) where: Base-Base interactions energy: -68.225 where: short stacking energy: -34.044 Base-Backbone interact. energy: 1.377 local terms energy: -44.359321 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -10.607 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -7.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -98.412335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.412335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.412335 (E_RNA) where: Base-Base interactions energy: -57.741 where: short stacking energy: -26.552 Base-Backbone interact. energy: -0.094 local terms energy: -40.576940 where: bonds (distance) C4'-P energy: -9.379 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -8.295 flat angles P-C4'-P energy: -4.856 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: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -106.231072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.231072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.231072 (E_RNA) where: Base-Base interactions energy: -69.404 where: short stacking energy: -20.339 Base-Backbone interact. energy: -0.113 local terms energy: -36.713153 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -10.172 flat angles C4'-P-C4' energy: -8.086 flat angles P-C4'-P energy: -6.665 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: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -95.187186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.187186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.187186 (E_RNA) where: Base-Base interactions energy: -58.005 where: short stacking energy: -25.070 Base-Backbone interact. energy: -0.048 local terms energy: -37.133748 where: bonds (distance) C4'-P energy: -7.763 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -8.987 flat angles P-C4'-P energy: -6.444 tors. eta vs tors. theta energy: -4.358 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: 63 Temperature: 1.100000 Total energy: -60.599808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.599808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.599808 (E_RNA) where: Base-Base interactions energy: -27.665 where: short stacking energy: -27.665 Base-Backbone interact. energy: -0.017 local terms energy: -32.917774 where: bonds (distance) C4'-P energy: -9.324 bonds (distance) P-C4' energy: -3.450 flat angles C4'-P-C4' energy: -8.868 flat angles P-C4'-P energy: -5.396 tors. eta vs tors. theta energy: -5.881 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: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -56.628991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.628991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.628991 (E_RNA) where: Base-Base interactions energy: -22.421 where: short stacking energy: -21.203 Base-Backbone interact. energy: -0.101 local terms energy: -34.107117 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -9.042 flat angles C4'-P-C4' energy: -11.205 flat angles P-C4'-P energy: -3.920 tors. eta vs tors. theta energy: -2.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -69.463968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.463968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.463968 (E_RNA) where: Base-Base interactions energy: -34.624 where: short stacking energy: -24.892 Base-Backbone interact. energy: -0.051 local terms energy: -34.789175 where: bonds (distance) C4'-P energy: -7.328 bonds (distance) P-C4' energy: -7.535 flat angles C4'-P-C4' energy: -8.456 flat angles P-C4'-P energy: -5.963 tors. eta vs tors. theta energy: -5.507 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: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -50.961193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.961193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.961193 (E_RNA) where: Base-Base interactions energy: -14.963 where: short stacking energy: -14.963 Base-Backbone interact. energy: -0.041 local terms energy: -35.956667 where: bonds (distance) C4'-P energy: -8.276 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -7.148 flat angles P-C4'-P energy: -5.717 tors. eta vs tors. theta energy: -3.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -53.395456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.395456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.395456 (E_RNA) where: Base-Base interactions energy: -20.621 where: short stacking energy: -19.803 Base-Backbone interact. energy: -0.041 local terms energy: -32.733710 where: bonds (distance) C4'-P energy: -7.896 bonds (distance) P-C4' energy: -7.554 flat angles C4'-P-C4' energy: -6.216 flat angles P-C4'-P energy: -5.928 tors. eta vs tors. theta energy: -5.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -54.398482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.398482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.398482 (E_RNA) where: Base-Base interactions energy: -20.418 where: short stacking energy: -20.418 Base-Backbone interact. energy: -0.053 local terms energy: -33.927387 where: bonds (distance) C4'-P energy: -9.263 bonds (distance) P-C4' energy: -8.457 flat angles C4'-P-C4' energy: -6.323 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: -3.120 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: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -104.188730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.188730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.188730 (E_RNA) where: Base-Base interactions energy: -62.636 where: short stacking energy: -36.278 Base-Backbone interact. energy: -0.330 local terms energy: -41.222757 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -9.851 flat angles C4'-P-C4' energy: -9.164 flat angles P-C4'-P energy: -5.826 tors. eta vs tors. theta energy: -8.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -105.967994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.967994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.967994 (E_RNA) where: Base-Base interactions energy: -66.210 where: short stacking energy: -32.679 Base-Backbone interact. energy: -0.045 local terms energy: -39.712418 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -8.686 flat angles C4'-P-C4' energy: -9.570 flat angles P-C4'-P energy: -3.454 tors. eta vs tors. theta energy: -8.633 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: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -103.167648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.167648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.167648 (E_RNA) where: Base-Base interactions energy: -72.966 where: short stacking energy: -25.125 Base-Backbone interact. energy: 1.264 local terms energy: -31.465593 where: bonds (distance) C4'-P energy: -6.774 bonds (distance) P-C4' energy: -10.140 flat angles C4'-P-C4' energy: -4.169 flat angles P-C4'-P energy: -4.907 tors. eta vs tors. theta energy: -5.475 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: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -89.388369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.388369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.388369 (E_RNA) where: Base-Base interactions energy: -55.071 where: short stacking energy: -25.394 Base-Backbone interact. energy: -0.338 local terms energy: -33.979840 where: bonds (distance) C4'-P energy: -6.584 bonds (distance) P-C4' energy: -8.454 flat angles C4'-P-C4' energy: -7.659 flat angles P-C4'-P energy: -6.256 tors. eta vs tors. theta energy: -5.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -63.979189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.979189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.979189 (E_RNA) where: Base-Base interactions energy: -28.209 where: short stacking energy: -28.209 Base-Backbone interact. energy: -0.173 local terms energy: -35.597365 where: bonds (distance) C4'-P energy: -7.577 bonds (distance) P-C4' energy: -9.831 flat angles C4'-P-C4' energy: -7.027 flat angles P-C4'-P energy: -5.366 tors. eta vs tors. theta energy: -5.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -70.771708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.771708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.771708 (E_RNA) where: Base-Base interactions energy: -37.337 where: short stacking energy: -23.587 Base-Backbone interact. energy: 1.565 local terms energy: -34.999077 where: bonds (distance) C4'-P energy: -6.112 bonds (distance) P-C4' energy: -9.785 flat angles C4'-P-C4' energy: -8.650 flat angles P-C4'-P energy: -5.126 tors. eta vs tors. theta energy: -5.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -51.006657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.006657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.006657 (E_RNA) where: Base-Base interactions energy: -20.660 where: short stacking energy: -19.212 Base-Backbone interact. energy: -0.131 local terms energy: -30.216202 where: bonds (distance) C4'-P energy: -6.699 bonds (distance) P-C4' energy: -8.579 flat angles C4'-P-C4' energy: -7.331 flat angles P-C4'-P energy: -3.314 tors. eta vs tors. theta energy: -4.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -55.050722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.050722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.050722 (E_RNA) where: Base-Base interactions energy: -20.860 where: short stacking energy: -9.480 Base-Backbone interact. energy: -0.009 local terms energy: -34.181329 where: bonds (distance) C4'-P energy: -8.501 bonds (distance) P-C4' energy: -9.460 flat angles C4'-P-C4' energy: -8.939 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -0.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -48.247409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.247409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.247409 (E_RNA) where: Base-Base interactions energy: -17.455 where: short stacking energy: -15.187 Base-Backbone interact. energy: -0.014 local terms energy: -30.778427 where: bonds (distance) C4'-P energy: -7.933 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -6.489 flat angles P-C4'-P energy: -6.819 tors. eta vs tors. theta energy: 1.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -45.656914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.656914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.656914 (E_RNA) where: Base-Base interactions energy: -12.671 where: short stacking energy: -12.148 Base-Backbone interact. energy: -0.104 local terms energy: -32.881985 where: bonds (distance) C4'-P energy: -9.263 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -6.559 flat angles P-C4'-P energy: -6.616 tors. eta vs tors. theta energy: -0.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -105.719352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.719352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.719352 (E_RNA) where: Base-Base interactions energy: -61.350 where: short stacking energy: -34.382 Base-Backbone interact. energy: -0.001 local terms energy: -44.368113 where: bonds (distance) C4'-P energy: -9.030 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -10.661 flat angles P-C4'-P energy: -6.822 tors. eta vs tors. theta energy: -7.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -98.442855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.442855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.442855 (E_RNA) where: Base-Base interactions energy: -63.517 where: short stacking energy: -15.927 Base-Backbone interact. energy: -0.362 local terms energy: -34.563498 where: bonds (distance) C4'-P energy: -8.144 bonds (distance) P-C4' energy: -10.094 flat angles C4'-P-C4' energy: -8.687 flat angles P-C4'-P energy: -5.795 tors. eta vs tors. theta energy: -1.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -96.744032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.744032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.744032 (E_RNA) where: Base-Base interactions energy: -60.093 where: short stacking energy: -31.651 Base-Backbone interact. energy: -0.519 local terms energy: -36.131712 where: bonds (distance) C4'-P energy: -6.442 bonds (distance) P-C4' energy: -9.796 flat angles C4'-P-C4' energy: -7.693 flat angles P-C4'-P energy: -4.374 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: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -93.447938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.447938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.447938 (E_RNA) where: Base-Base interactions energy: -53.128 where: short stacking energy: -26.169 Base-Backbone interact. energy: -0.809 local terms energy: -39.510769 where: bonds (distance) C4'-P energy: -9.072 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -6.889 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -7.051 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: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -60.125805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.125805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.125805 (E_RNA) where: Base-Base interactions energy: -25.418 where: short stacking energy: -17.052 Base-Backbone interact. energy: -2.180 local terms energy: -32.528270 where: bonds (distance) C4'-P energy: -8.924 bonds (distance) P-C4' energy: -6.596 flat angles C4'-P-C4' energy: -6.885 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -3.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -59.938050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.938050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.938050 (E_RNA) where: Base-Base interactions energy: -26.412 where: short stacking energy: -26.412 Base-Backbone interact. energy: -0.029 local terms energy: -33.497433 where: bonds (distance) C4'-P energy: -5.454 bonds (distance) P-C4' energy: -9.840 flat angles C4'-P-C4' energy: -8.020 flat angles P-C4'-P energy: -4.537 tors. eta vs tors. theta energy: -5.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -66.344369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.344369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.344369 (E_RNA) where: Base-Base interactions energy: -29.516 where: short stacking energy: -23.564 Base-Backbone interact. energy: -0.001 local terms energy: -36.827333 where: bonds (distance) C4'-P energy: -7.387 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -6.940 flat angles P-C4'-P energy: -6.353 tors. eta vs tors. theta energy: -7.010 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: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -50.277205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.277205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.277205 (E_RNA) where: Base-Base interactions energy: -15.903 where: short stacking energy: -15.732 Base-Backbone interact. energy: -0.064 local terms energy: -34.310662 where: bonds (distance) C4'-P energy: -10.740 bonds (distance) P-C4' energy: -7.509 flat angles C4'-P-C4' energy: -8.076 flat angles P-C4'-P energy: -6.399 tors. eta vs tors. theta energy: -1.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -46.493969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.493969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.493969 (E_RNA) where: Base-Base interactions energy: -14.042 where: short stacking energy: -14.042 Base-Backbone interact. energy: 1.043 local terms energy: -33.494156 where: bonds (distance) C4'-P energy: -7.304 bonds (distance) P-C4' energy: -9.024 flat angles C4'-P-C4' energy: -8.186 flat angles P-C4'-P energy: -4.825 tors. eta vs tors. theta energy: -4.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -44.046479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.046479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.046479 (E_RNA) where: Base-Base interactions energy: -17.949 where: short stacking energy: -17.949 Base-Backbone interact. energy: -0.001 local terms energy: -26.097023 where: bonds (distance) C4'-P energy: -7.209 bonds (distance) P-C4' energy: -6.826 flat angles C4'-P-C4' energy: -7.985 flat angles P-C4'-P energy: -1.168 tors. eta vs tors. theta energy: -2.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -113.892765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.892765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.892765 (E_RNA) where: Base-Base interactions energy: -75.816 where: short stacking energy: -24.970 Base-Backbone interact. energy: -0.022 local terms energy: -38.055066 where: bonds (distance) C4'-P energy: -9.833 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -6.493 flat angles P-C4'-P energy: -5.418 tors. eta vs tors. theta energy: -6.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -104.050221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.050221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.050221 (E_RNA) where: Base-Base interactions energy: -60.356 where: short stacking energy: -36.389 Base-Backbone interact. energy: -0.041 local terms energy: -43.653096 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -9.122 flat angles P-C4'-P energy: -5.330 tors. eta vs tors. theta energy: -8.763 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: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -95.677504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.677504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.677504 (E_RNA) where: Base-Base interactions energy: -54.942 where: short stacking energy: -23.833 Base-Backbone interact. energy: -0.098 local terms energy: -40.636832 where: bonds (distance) C4'-P energy: -6.737 bonds (distance) P-C4' energy: -8.163 flat angles C4'-P-C4' energy: -10.243 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -7.580 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: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -97.013893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.013893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.013893 (E_RNA) where: Base-Base interactions energy: -58.374 where: short stacking energy: -29.348 Base-Backbone interact. energy: -0.083 local terms energy: -38.557513 where: bonds (distance) C4'-P energy: -6.584 bonds (distance) P-C4' energy: -8.837 flat angles C4'-P-C4' energy: -10.094 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -5.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -62.508953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.508953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.508953 (E_RNA) where: Base-Base interactions energy: -25.687 where: short stacking energy: -23.254 Base-Backbone interact. energy: -0.040 local terms energy: -36.781918 where: bonds (distance) C4'-P energy: -8.844 bonds (distance) P-C4' energy: -9.693 flat angles C4'-P-C4' energy: -8.040 flat angles P-C4'-P energy: -4.351 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: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -62.019309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.019309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.019309 (E_RNA) where: Base-Base interactions energy: -25.255 where: short stacking energy: -25.084 Base-Backbone interact. energy: -0.001 local terms energy: -36.763634 where: bonds (distance) C4'-P energy: -8.728 bonds (distance) P-C4' energy: -10.910 flat angles C4'-P-C4' energy: -6.829 flat angles P-C4'-P energy: -2.620 tors. eta vs tors. theta energy: -7.677 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: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -67.103426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.103426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.103426 (E_RNA) where: Base-Base interactions energy: -34.953 where: short stacking energy: -16.311 Base-Backbone interact. energy: -0.115 local terms energy: -32.034797 where: bonds (distance) C4'-P energy: -8.464 bonds (distance) P-C4' energy: -10.226 flat angles C4'-P-C4' energy: -6.187 flat angles P-C4'-P energy: -5.797 tors. eta vs tors. theta energy: -1.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -50.306267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.306267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.306267 (E_RNA) where: Base-Base interactions energy: -17.819 where: short stacking energy: -17.819 Base-Backbone interact. energy: 0.157 local terms energy: -32.643983 where: bonds (distance) C4'-P energy: -9.333 bonds (distance) P-C4' energy: -8.683 flat angles C4'-P-C4' energy: -8.131 flat angles P-C4'-P energy: -6.280 tors. eta vs tors. theta energy: -0.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -46.783629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.783629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.783629 (E_RNA) where: Base-Base interactions energy: -12.501 where: short stacking energy: -12.501 Base-Backbone interact. energy: -0.050 local terms energy: -34.232167 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -8.186 flat angles P-C4'-P energy: -4.592 tors. eta vs tors. theta energy: -1.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -49.674109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.674109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.674109 (E_RNA) where: Base-Base interactions energy: -24.433 where: short stacking energy: -13.527 Base-Backbone interact. energy: -0.330 local terms energy: -24.911617 where: bonds (distance) C4'-P energy: -4.613 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -5.256 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -1.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -105.804971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.804971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.804971 (E_RNA) where: Base-Base interactions energy: -70.220 where: short stacking energy: -23.267 Base-Backbone interact. energy: -0.051 local terms energy: -35.533231 where: bonds (distance) C4'-P energy: -6.343 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -8.254 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -2.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -103.426889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.426889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.426889 (E_RNA) where: Base-Base interactions energy: -61.266 where: short stacking energy: -33.845 Base-Backbone interact. energy: -0.010 local terms energy: -42.151437 where: bonds (distance) C4'-P energy: -8.658 bonds (distance) P-C4' energy: -11.085 flat angles C4'-P-C4' energy: -9.252 flat angles P-C4'-P energy: -4.052 tors. eta vs tors. theta energy: -9.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -87.107226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.107226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.107226 (E_RNA) where: Base-Base interactions energy: -51.059 where: short stacking energy: -24.945 Base-Backbone interact. energy: -0.087 local terms energy: -35.960534 where: bonds (distance) C4'-P energy: -8.340 bonds (distance) P-C4' energy: -10.168 flat angles C4'-P-C4' energy: -9.288 flat angles P-C4'-P energy: -3.868 tors. eta vs tors. theta energy: -4.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -93.876130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.876130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.876130 (E_RNA) where: Base-Base interactions energy: -56.000 where: short stacking energy: -30.341 Base-Backbone interact. energy: -0.035 local terms energy: -37.840498 where: bonds (distance) C4'-P energy: -9.039 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -7.335 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -64.018607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.018607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.018607 (E_RNA) where: Base-Base interactions energy: -24.210 where: short stacking energy: -24.073 Base-Backbone interact. energy: -0.001 local terms energy: -39.807622 where: bonds (distance) C4'-P energy: -8.864 bonds (distance) P-C4' energy: -8.962 flat angles C4'-P-C4' energy: -8.364 flat angles P-C4'-P energy: -5.969 tors. eta vs tors. theta energy: -7.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -61.450376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.450376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.450376 (E_RNA) where: Base-Base interactions energy: -30.516 where: short stacking energy: -20.441 Base-Backbone interact. energy: 2.749 local terms energy: -33.683929 where: bonds (distance) C4'-P energy: -9.399 bonds (distance) P-C4' energy: -9.054 flat angles C4'-P-C4' energy: -7.247 flat angles P-C4'-P energy: -6.094 tors. eta vs tors. theta energy: -1.890 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: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -52.250917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.250917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.250917 (E_RNA) where: Base-Base interactions energy: -17.472 where: short stacking energy: -17.052 Base-Backbone interact. energy: -0.076 local terms energy: -34.702881 where: bonds (distance) C4'-P energy: -7.399 bonds (distance) P-C4' energy: -7.548 flat angles C4'-P-C4' energy: -8.572 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -4.227 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: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -58.480528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.480528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.480528 (E_RNA) where: Base-Base interactions energy: -25.528 where: short stacking energy: -14.922 Base-Backbone interact. energy: -0.001 local terms energy: -32.951112 where: bonds (distance) C4'-P energy: -4.371 bonds (distance) P-C4' energy: -10.401 flat angles C4'-P-C4' energy: -5.110 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -6.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -49.358151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.358151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.358151 (E_RNA) where: Base-Base interactions energy: -15.567 where: short stacking energy: -14.402 Base-Backbone interact. energy: -0.028 local terms energy: -33.764045 where: bonds (distance) C4'-P energy: -8.331 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -9.484 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -0.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -56.446755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.446755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.446755 (E_RNA) where: Base-Base interactions energy: -31.457 where: short stacking energy: -18.187 Base-Backbone interact. energy: -0.102 local terms energy: -24.887256 where: bonds (distance) C4'-P energy: -6.289 bonds (distance) P-C4' energy: -10.557 flat angles C4'-P-C4' energy: -7.901 flat angles P-C4'-P energy: 1.184 tors. eta vs tors. theta energy: -1.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -94.789748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.789748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.789748 (E_RNA) where: Base-Base interactions energy: -56.502 where: short stacking energy: -27.086 Base-Backbone interact. energy: -0.010 local terms energy: -38.278628 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -8.508 flat angles P-C4'-P energy: -5.382 tors. eta vs tors. theta energy: -3.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -101.948331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.948331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.948331 (E_RNA) where: Base-Base interactions energy: -60.823 where: short stacking energy: -25.153 Base-Backbone interact. energy: -0.101 local terms energy: -41.023841 where: bonds (distance) C4'-P energy: -6.504 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -10.301 flat angles P-C4'-P energy: -8.011 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: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -103.226119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.226119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.226119 (E_RNA) where: Base-Base interactions energy: -63.419 where: short stacking energy: -29.887 Base-Backbone interact. energy: -0.003 local terms energy: -39.803294 where: bonds (distance) C4'-P energy: -6.865 bonds (distance) P-C4' energy: -9.478 flat angles C4'-P-C4' energy: -10.275 flat angles P-C4'-P energy: -6.191 tors. eta vs tors. theta energy: -6.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -86.200815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.200815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.200815 (E_RNA) where: Base-Base interactions energy: -52.517 where: short stacking energy: -22.999 Base-Backbone interact. energy: 3.565 local terms energy: -37.249148 where: bonds (distance) C4'-P energy: -8.064 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.209 flat angles P-C4'-P energy: -7.421 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: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -85.737374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.737374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.737374 (E_RNA) where: Base-Base interactions energy: -53.308 where: short stacking energy: -24.923 Base-Backbone interact. energy: -0.350 local terms energy: -32.078855 where: bonds (distance) C4'-P energy: -8.007 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -5.789 flat angles P-C4'-P energy: -3.664 tors. eta vs tors. theta energy: -5.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -60.350802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.350802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.350802 (E_RNA) where: Base-Base interactions energy: -27.446 where: short stacking energy: -21.690 Base-Backbone interact. energy: 0.046 local terms energy: -32.950673 where: bonds (distance) C4'-P energy: -8.671 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -7.234 flat angles P-C4'-P energy: -4.043 tors. eta vs tors. theta energy: -3.242 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: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -54.462857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.462857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.462857 (E_RNA) where: Base-Base interactions energy: -22.495 where: short stacking energy: -22.495 Base-Backbone interact. energy: -0.119 local terms energy: -31.848670 where: bonds (distance) C4'-P energy: -10.794 bonds (distance) P-C4' energy: -7.524 flat angles C4'-P-C4' energy: -6.904 flat angles P-C4'-P energy: -6.167 tors. eta vs tors. theta energy: -0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -58.395238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.395238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.395238 (E_RNA) where: Base-Base interactions energy: -28.915 where: short stacking energy: -14.818 Base-Backbone interact. energy: 0.715 local terms energy: -30.195249 where: bonds (distance) C4'-P energy: -5.429 bonds (distance) P-C4' energy: -9.718 flat angles C4'-P-C4' energy: -7.852 flat angles P-C4'-P energy: -6.399 tors. eta vs tors. theta energy: -0.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -45.469281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.469281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.469281 (E_RNA) where: Base-Base interactions energy: -15.298 where: short stacking energy: -15.298 Base-Backbone interact. energy: -0.005 local terms energy: -30.166696 where: bonds (distance) C4'-P energy: -7.015 bonds (distance) P-C4' energy: -9.573 flat angles C4'-P-C4' energy: -5.860 flat angles P-C4'-P energy: -5.693 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: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -46.054373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.054373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.054373 (E_RNA) where: Base-Base interactions energy: -15.056 where: short stacking energy: -13.896 Base-Backbone interact. energy: -0.404 local terms energy: -30.594198 where: bonds (distance) C4'-P energy: -7.283 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -8.105 flat angles P-C4'-P energy: -2.912 tors. eta vs tors. theta energy: -0.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -97.245325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.245325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.245325 (E_RNA) where: Base-Base interactions energy: -57.282 where: short stacking energy: -25.200 Base-Backbone interact. energy: -0.214 local terms energy: -39.749212 where: bonds (distance) C4'-P energy: -9.307 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -6.633 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -5.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -99.781147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.781147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.781147 (E_RNA) where: Base-Base interactions energy: -62.241 where: short stacking energy: -30.413 Base-Backbone interact. energy: -0.430 local terms energy: -37.109647 where: bonds (distance) C4'-P energy: -9.226 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -7.259 flat angles P-C4'-P energy: -6.558 tors. eta vs tors. theta energy: -3.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -102.234367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.234367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.234367 (E_RNA) where: Base-Base interactions energy: -60.599 where: short stacking energy: -31.931 Base-Backbone interact. energy: -0.007 local terms energy: -41.628964 where: bonds (distance) C4'-P energy: -9.787 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -8.379 flat angles P-C4'-P energy: -4.905 tors. eta vs tors. theta energy: -8.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -74.968728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.968728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.968728 (E_RNA) where: Base-Base interactions energy: -41.858 where: short stacking energy: -16.396 Base-Backbone interact. energy: -0.536 local terms energy: -32.574641 where: bonds (distance) C4'-P energy: -9.271 bonds (distance) P-C4' energy: -8.957 flat angles C4'-P-C4' energy: -8.202 flat angles P-C4'-P energy: -5.245 tors. eta vs tors. theta energy: -0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -85.452730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.452730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.452730 (E_RNA) where: Base-Base interactions energy: -48.951 where: short stacking energy: -21.486 Base-Backbone interact. energy: -0.010 local terms energy: -36.492003 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -9.978 flat angles C4'-P-C4' energy: -6.427 flat angles P-C4'-P energy: -4.848 tors. eta vs tors. theta energy: -5.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -58.491598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.491598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.491598 (E_RNA) where: Base-Base interactions energy: -25.041 where: short stacking energy: -25.041 Base-Backbone interact. energy: -0.019 local terms energy: -33.431260 where: bonds (distance) C4'-P energy: -5.011 bonds (distance) P-C4' energy: -10.221 flat angles C4'-P-C4' energy: -7.222 flat angles P-C4'-P energy: -4.812 tors. eta vs tors. theta energy: -6.165 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: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -57.569034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.569034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.569034 (E_RNA) where: Base-Base interactions energy: -19.736 where: short stacking energy: -19.375 Base-Backbone interact. energy: -0.001 local terms energy: -37.832624 where: bonds (distance) C4'-P energy: -9.395 bonds (distance) P-C4' energy: -11.138 flat angles C4'-P-C4' energy: -9.893 flat angles P-C4'-P energy: -5.612 tors. eta vs tors. theta energy: -1.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -62.465612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.465612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.465612 (E_RNA) where: Base-Base interactions energy: -28.987 where: short stacking energy: -18.738 Base-Backbone interact. energy: -0.060 local terms energy: -33.418495 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -9.696 flat angles P-C4'-P energy: -1.582 tors. eta vs tors. theta energy: -2.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -55.077544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.077544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.077544 (E_RNA) where: Base-Base interactions energy: -21.810 where: short stacking energy: -21.468 Base-Backbone interact. energy: 0.510 local terms energy: -33.778079 where: bonds (distance) C4'-P energy: -6.630 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -7.023 flat angles P-C4'-P energy: -5.707 tors. eta vs tors. theta energy: -3.054 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: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -49.552096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.552096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.552096 (E_RNA) where: Base-Base interactions energy: -20.525 where: short stacking energy: -16.030 Base-Backbone interact. energy: -0.146 local terms energy: -28.880866 where: bonds (distance) C4'-P energy: -7.241 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -9.135 flat angles P-C4'-P energy: -5.349 tors. eta vs tors. theta energy: 1.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -101.928987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.928987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.928987 (E_RNA) where: Base-Base interactions energy: -70.254 where: short stacking energy: -23.953 Base-Backbone interact. energy: -0.126 local terms energy: -31.548636 where: bonds (distance) C4'-P energy: -7.006 bonds (distance) P-C4' energy: -8.932 flat angles C4'-P-C4' energy: -7.000 flat angles P-C4'-P energy: -3.798 tors. eta vs tors. theta energy: -4.812 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: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -82.569247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.569247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.569247 (E_RNA) where: Base-Base interactions energy: -44.323 where: short stacking energy: -19.595 Base-Backbone interact. energy: -0.093 local terms energy: -38.152653 where: bonds (distance) C4'-P energy: -6.459 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -9.301 flat angles P-C4'-P energy: -7.822 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: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -95.727763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.727763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.727763 (E_RNA) where: Base-Base interactions energy: -57.588 where: short stacking energy: -28.096 Base-Backbone interact. energy: -0.071 local terms energy: -38.068690 where: bonds (distance) C4'-P energy: -9.680 bonds (distance) P-C4' energy: -8.978 flat angles C4'-P-C4' energy: -9.677 flat angles P-C4'-P energy: -6.708 tors. eta vs tors. theta energy: -3.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -92.089969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.089969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.089969 (E_RNA) where: Base-Base interactions energy: -50.801 where: short stacking energy: -29.396 Base-Backbone interact. energy: -0.001 local terms energy: -41.288269 where: bonds (distance) C4'-P energy: -9.547 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -7.962 flat angles P-C4'-P energy: -6.092 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: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -100.684287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.684287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.684287 (E_RNA) where: Base-Base interactions energy: -57.184 where: short stacking energy: -32.234 Base-Backbone interact. energy: -0.055 local terms energy: -43.444953 where: bonds (distance) C4'-P energy: -7.387 bonds (distance) P-C4' energy: -9.806 flat angles C4'-P-C4' energy: -9.587 flat angles P-C4'-P energy: -6.886 tors. eta vs tors. theta energy: -9.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -63.701531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.701531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.701531 (E_RNA) where: Base-Base interactions energy: -27.441 where: short stacking energy: -19.635 Base-Backbone interact. energy: 0.464 local terms energy: -36.724237 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -9.830 flat angles C4'-P-C4' energy: -8.431 flat angles P-C4'-P energy: -6.294 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: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -59.405881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.405881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.405881 (E_RNA) where: Base-Base interactions energy: -24.606 where: short stacking energy: -24.606 Base-Backbone interact. energy: -0.000 local terms energy: -34.800180 where: bonds (distance) C4'-P energy: -7.718 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -9.899 flat angles P-C4'-P energy: -2.763 tors. eta vs tors. theta energy: -6.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -59.105313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.105313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.105313 (E_RNA) where: Base-Base interactions energy: -22.578 where: short stacking energy: -22.578 Base-Backbone interact. energy: -0.071 local terms energy: -36.456033 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -10.158 flat angles C4'-P-C4' energy: -10.245 flat angles P-C4'-P energy: -3.385 tors. eta vs tors. theta energy: -3.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -49.886084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.886084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.886084 (E_RNA) where: Base-Base interactions energy: -19.207 where: short stacking energy: -10.386 Base-Backbone interact. energy: 0.219 local terms energy: -30.898267 where: bonds (distance) C4'-P energy: -9.688 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -8.987 flat angles P-C4'-P energy: -6.966 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: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -45.955362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.955362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.955362 (E_RNA) where: Base-Base interactions energy: -16.558 where: short stacking energy: -16.558 Base-Backbone interact. energy: 0.439 local terms energy: -29.837039 where: bonds (distance) C4'-P energy: -9.033 bonds (distance) P-C4' energy: -7.846 flat angles C4'-P-C4' energy: -5.091 flat angles P-C4'-P energy: -4.137 tors. eta vs tors. theta energy: -3.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -108.761497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.761497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.761497 (E_RNA) where: Base-Base interactions energy: -70.872 where: short stacking energy: -29.955 Base-Backbone interact. energy: -0.265 local terms energy: -37.625220 where: bonds (distance) C4'-P energy: -8.640 bonds (distance) P-C4' energy: -7.739 flat angles C4'-P-C4' energy: -8.622 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -5.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -98.697706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.697706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.697706 (E_RNA) where: Base-Base interactions energy: -61.738 where: short stacking energy: -26.944 Base-Backbone interact. energy: -0.569 local terms energy: -36.391308 where: bonds (distance) C4'-P energy: -8.525 bonds (distance) P-C4' energy: -9.834 flat angles C4'-P-C4' energy: -10.938 flat angles P-C4'-P energy: -2.415 tors. eta vs tors. theta energy: -4.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -105.386351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.386351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.386351 (E_RNA) where: Base-Base interactions energy: -60.801 where: short stacking energy: -33.716 Base-Backbone interact. energy: -0.484 local terms energy: -44.102038 where: bonds (distance) C4'-P energy: -9.059 bonds (distance) P-C4' energy: -9.538 flat angles C4'-P-C4' energy: -9.981 flat angles P-C4'-P energy: -6.418 tors. eta vs tors. theta energy: -9.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -104.479133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.479133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.479133 (E_RNA) where: Base-Base interactions energy: -62.163 where: short stacking energy: -32.648 Base-Backbone interact. energy: -0.002 local terms energy: -42.314273 where: bonds (distance) C4'-P energy: -8.199 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -8.140 flat angles P-C4'-P energy: -6.969 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: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -88.026332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.026332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.026332 (E_RNA) where: Base-Base interactions energy: -51.186 where: short stacking energy: -27.372 Base-Backbone interact. energy: -0.092 local terms energy: -36.748040 where: bonds (distance) C4'-P energy: -7.971 bonds (distance) P-C4' energy: -9.925 flat angles C4'-P-C4' energy: -7.835 flat angles P-C4'-P energy: -6.064 tors. eta vs tors. theta energy: -4.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -60.854457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.854457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.854457 (E_RNA) where: Base-Base interactions energy: -23.294 where: short stacking energy: -22.059 Base-Backbone interact. energy: -0.001 local terms energy: -37.558884 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -9.486 flat angles P-C4'-P energy: -6.273 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: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -59.754750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.754750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.754750 (E_RNA) where: Base-Base interactions energy: -23.240 where: short stacking energy: -21.991 Base-Backbone interact. energy: -0.022 local terms energy: -36.492337 where: bonds (distance) C4'-P energy: -3.574 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -10.365 flat angles P-C4'-P energy: -7.390 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: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -62.962391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.962391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.962391 (E_RNA) where: Base-Base interactions energy: -29.320 where: short stacking energy: -19.551 Base-Backbone interact. energy: -0.131 local terms energy: -33.510877 where: bonds (distance) C4'-P energy: -8.516 bonds (distance) P-C4' energy: -10.137 flat angles C4'-P-C4' energy: -6.030 flat angles P-C4'-P energy: -4.795 tors. eta vs tors. theta energy: -4.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -55.589000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.589000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.589000 (E_RNA) where: Base-Base interactions energy: -21.906 where: short stacking energy: -21.906 Base-Backbone interact. energy: -0.129 local terms energy: -33.554187 where: bonds (distance) C4'-P energy: -7.098 bonds (distance) P-C4' energy: -10.218 flat angles C4'-P-C4' energy: -5.675 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -3.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -53.472295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.472295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.472295 (E_RNA) where: Base-Base interactions energy: -20.153 where: short stacking energy: -20.153 Base-Backbone interact. energy: -1.118 local terms energy: -32.200888 where: bonds (distance) C4'-P energy: -4.746 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -9.067 flat angles P-C4'-P energy: -5.673 tors. eta vs tors. theta energy: -2.038 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: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -100.667443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.667443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.667443 (E_RNA) where: Base-Base interactions energy: -60.737 where: short stacking energy: -30.014 Base-Backbone interact. energy: -0.109 local terms energy: -39.821542 where: bonds (distance) C4'-P energy: -9.288 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -9.842 flat angles P-C4'-P energy: -6.147 tors. eta vs tors. theta energy: -4.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -105.569981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.569981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.569981 (E_RNA) where: Base-Base interactions energy: -66.938 where: short stacking energy: -20.145 Base-Backbone interact. energy: -0.100 local terms energy: -38.532049 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -7.870 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: -3.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -87.289258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.289258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.289258 (E_RNA) where: Base-Base interactions energy: -44.596 where: short stacking energy: -28.116 Base-Backbone interact. energy: -0.310 local terms energy: -42.382938 where: bonds (distance) C4'-P energy: -10.293 bonds (distance) P-C4' energy: -6.991 flat angles C4'-P-C4' energy: -10.079 flat angles P-C4'-P energy: -7.441 tors. eta vs tors. theta energy: -7.580 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: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -93.662026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.662026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.662026 (E_RNA) where: Base-Base interactions energy: -58.826 where: short stacking energy: -28.850 Base-Backbone interact. energy: -0.234 local terms energy: -34.601814 where: bonds (distance) C4'-P energy: -7.142 bonds (distance) P-C4' energy: -5.302 flat angles C4'-P-C4' energy: -9.519 flat angles P-C4'-P energy: -5.465 tors. eta vs tors. theta energy: -7.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -81.296939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.296939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.296939 (E_RNA) where: Base-Base interactions energy: -48.828 where: short stacking energy: -20.123 Base-Backbone interact. energy: -0.080 local terms energy: -32.388853 where: bonds (distance) C4'-P energy: -7.570 bonds (distance) P-C4' energy: -11.597 flat angles C4'-P-C4' energy: -5.268 flat angles P-C4'-P energy: -4.989 tors. eta vs tors. theta energy: -2.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -56.987060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.987060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.987060 (E_RNA) where: Base-Base interactions energy: -19.043 where: short stacking energy: -19.043 Base-Backbone interact. energy: -0.039 local terms energy: -37.905869 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -6.822 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -3.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -67.307041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.307041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.307041 (E_RNA) where: Base-Base interactions energy: -28.222 where: short stacking energy: -26.214 Base-Backbone interact. energy: -0.503 local terms energy: -38.581898 where: bonds (distance) C4'-P energy: -4.733 bonds (distance) P-C4' energy: -9.960 flat angles C4'-P-C4' energy: -9.971 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -7.413 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: 72 Temperature: 1.250000 Total energy: -51.268744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.268744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.268744 (E_RNA) where: Base-Base interactions energy: -18.951 where: short stacking energy: -18.221 Base-Backbone interact. energy: -0.150 local terms energy: -32.167991 where: bonds (distance) C4'-P energy: -7.346 bonds (distance) P-C4' energy: -9.542 flat angles C4'-P-C4' energy: -8.483 flat angles P-C4'-P energy: -4.179 tors. eta vs tors. theta energy: -2.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -52.578798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.578798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.578798 (E_RNA) where: Base-Base interactions energy: -28.192 where: short stacking energy: -19.925 Base-Backbone interact. energy: -0.027 local terms energy: -24.359251 where: bonds (distance) C4'-P energy: -8.136 bonds (distance) P-C4' energy: -6.972 flat angles C4'-P-C4' energy: -5.348 flat angles P-C4'-P energy: -2.036 tors. eta vs tors. theta energy: -1.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -46.774718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.774718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.774718 (E_RNA) where: Base-Base interactions energy: -15.311 where: short stacking energy: -11.691 Base-Backbone interact. energy: -0.002 local terms energy: -31.462321 where: bonds (distance) C4'-P energy: -7.320 bonds (distance) P-C4' energy: -8.718 flat angles C4'-P-C4' energy: -9.297 flat angles P-C4'-P energy: -5.128 tors. eta vs tors. theta energy: -0.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -105.959239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.959239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.959239 (E_RNA) where: Base-Base interactions energy: -65.458 where: short stacking energy: -33.385 Base-Backbone interact. energy: 0.433 local terms energy: -40.934030 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -9.595 flat angles C4'-P-C4' energy: -6.867 flat angles P-C4'-P energy: -6.881 tors. eta vs tors. theta energy: -7.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -108.262359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.262359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.262359 (E_RNA) where: Base-Base interactions energy: -72.257 where: short stacking energy: -26.034 Base-Backbone interact. energy: -0.192 local terms energy: -35.813158 where: bonds (distance) C4'-P energy: -7.950 bonds (distance) P-C4' energy: -9.873 flat angles C4'-P-C4' energy: -9.299 flat angles P-C4'-P energy: -2.798 tors. eta vs tors. theta energy: -5.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -74.017716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.017716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.017716 (E_RNA) where: Base-Base interactions energy: -34.860 where: short stacking energy: -28.431 Base-Backbone interact. energy: -0.084 local terms energy: -39.072842 where: bonds (distance) C4'-P energy: -7.274 bonds (distance) P-C4' energy: -10.175 flat angles C4'-P-C4' energy: -9.516 flat angles P-C4'-P energy: -4.663 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: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -93.474870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.474870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.474870 (E_RNA) where: Base-Base interactions energy: -57.214 where: short stacking energy: -28.168 Base-Backbone interact. energy: -0.002 local terms energy: -36.259498 where: bonds (distance) C4'-P energy: -9.547 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -7.746 flat angles P-C4'-P energy: -2.821 tors. eta vs tors. theta energy: -6.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -94.196681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.196681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.196681 (E_RNA) where: Base-Base interactions energy: -58.925 where: short stacking energy: -27.858 Base-Backbone interact. energy: -0.085 local terms energy: -35.186411 where: bonds (distance) C4'-P energy: -5.333 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -8.575 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -7.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -57.426341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.426341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.426341 (E_RNA) where: Base-Base interactions energy: -26.550 where: short stacking energy: -26.550 Base-Backbone interact. energy: -0.004 local terms energy: -30.871797 where: bonds (distance) C4'-P energy: -8.438 bonds (distance) P-C4' energy: -7.414 flat angles C4'-P-C4' energy: -7.038 flat angles P-C4'-P energy: -4.362 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: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -54.574745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.574745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.574745 (E_RNA) where: Base-Base interactions energy: -18.277 where: short stacking energy: -15.752 Base-Backbone interact. energy: -0.001 local terms energy: -36.296189 where: bonds (distance) C4'-P energy: -9.118 bonds (distance) P-C4' energy: -9.566 flat angles C4'-P-C4' energy: -9.425 flat angles P-C4'-P energy: -6.097 tors. eta vs tors. theta energy: -2.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -60.753929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.753929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.753929 (E_RNA) where: Base-Base interactions energy: -21.889 where: short stacking energy: -21.889 Base-Backbone interact. energy: -0.096 local terms energy: -38.769020 where: bonds (distance) C4'-P energy: -6.005 bonds (distance) P-C4' energy: -10.649 flat angles C4'-P-C4' energy: -8.015 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -7.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -52.477661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.477661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.477661 (E_RNA) where: Base-Base interactions energy: -24.621 where: short stacking energy: -17.743 Base-Backbone interact. energy: -0.283 local terms energy: -27.573958 where: bonds (distance) C4'-P energy: -8.803 bonds (distance) P-C4' energy: -8.402 flat angles C4'-P-C4' energy: -8.352 flat angles P-C4'-P energy: -2.888 tors. eta vs tors. theta energy: 0.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -56.345402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.345402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.345402 (E_RNA) where: Base-Base interactions energy: -25.097 where: short stacking energy: -14.673 Base-Backbone interact. energy: -0.776 local terms energy: -30.472350 where: bonds (distance) C4'-P energy: -4.741 bonds (distance) P-C4' energy: -5.209 flat angles C4'-P-C4' energy: -8.989 flat angles P-C4'-P energy: -4.265 tors. eta vs tors. theta energy: -7.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -110.652533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.652533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.652533 (E_RNA) where: Base-Base interactions energy: -78.239 where: short stacking energy: -28.947 Base-Backbone interact. energy: -0.189 local terms energy: -32.224461 where: bonds (distance) C4'-P energy: -7.999 bonds (distance) P-C4' energy: -7.694 flat angles C4'-P-C4' energy: -7.221 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: -2.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -102.475632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.475632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.475632 (E_RNA) where: Base-Base interactions energy: -60.037 where: short stacking energy: -32.557 Base-Backbone interact. energy: -0.004 local terms energy: -42.435069 where: bonds (distance) C4'-P energy: -8.227 bonds (distance) P-C4' energy: -9.267 flat angles C4'-P-C4' energy: -10.266 flat angles P-C4'-P energy: -6.326 tors. eta vs tors. theta energy: -8.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -97.091790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.091790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.091790 (E_RNA) where: Base-Base interactions energy: -53.488 where: short stacking energy: -30.184 Base-Backbone interact. energy: -0.576 local terms energy: -43.027716 where: bonds (distance) C4'-P energy: -9.652 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -9.451 flat angles P-C4'-P energy: -6.084 tors. eta vs tors. theta energy: -7.182 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: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -69.837018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.837018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.837018 (E_RNA) where: Base-Base interactions energy: -29.249 where: short stacking energy: -28.417 Base-Backbone interact. energy: -0.027 local terms energy: -40.560986 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -8.957 flat angles C4'-P-C4' energy: -6.677 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -8.320 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: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -94.289068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.289068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.289068 (E_RNA) where: Base-Base interactions energy: -54.197 where: short stacking energy: -23.258 Base-Backbone interact. energy: 1.185 local terms energy: -41.277359 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -7.779 flat angles C4'-P-C4' energy: -9.206 flat angles P-C4'-P energy: -5.901 tors. eta vs tors. theta energy: -8.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -54.432820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.432820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.432820 (E_RNA) where: Base-Base interactions energy: -18.700 where: short stacking energy: -17.844 Base-Backbone interact. energy: 0.386 local terms energy: -36.119076 where: bonds (distance) C4'-P energy: -6.231 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -7.420 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: -3.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -47.913469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.913469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.913469 (E_RNA) where: Base-Base interactions energy: -15.657 where: short stacking energy: -15.657 Base-Backbone interact. energy: -0.120 local terms energy: -32.136709 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -6.362 flat angles C4'-P-C4' energy: -8.410 flat angles P-C4'-P energy: -2.908 tors. eta vs tors. theta energy: -3.825 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: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -58.138001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.138001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.138001 (E_RNA) where: Base-Base interactions energy: -29.345 where: short stacking energy: -18.534 Base-Backbone interact. energy: -0.214 local terms energy: -28.579020 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -8.086 flat angles P-C4'-P energy: -2.063 tors. eta vs tors. theta energy: -0.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -50.228549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.228549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.228549 (E_RNA) where: Base-Base interactions energy: -19.999 where: short stacking energy: -19.999 Base-Backbone interact. energy: -0.000 local terms energy: -30.229453 where: bonds (distance) C4'-P energy: -7.106 bonds (distance) P-C4' energy: -7.258 flat angles C4'-P-C4' energy: -7.321 flat angles P-C4'-P energy: -3.026 tors. eta vs tors. theta energy: -5.519 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: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -51.413666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.413666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.413666 (E_RNA) where: Base-Base interactions energy: -15.834 where: short stacking energy: -15.834 Base-Backbone interact. energy: -0.103 local terms energy: -35.477407 where: bonds (distance) C4'-P energy: -8.583 bonds (distance) P-C4' energy: -9.106 flat angles C4'-P-C4' energy: -8.517 flat angles P-C4'-P energy: -7.811 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: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -115.258687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.258687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.258687 (E_RNA) where: Base-Base interactions energy: -79.455 where: short stacking energy: -25.104 Base-Backbone interact. energy: -0.096 local terms energy: -35.707907 where: bonds (distance) C4'-P energy: -8.323 bonds (distance) P-C4' energy: -9.267 flat angles C4'-P-C4' energy: -7.110 flat angles P-C4'-P energy: -6.486 tors. eta vs tors. theta energy: -4.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -96.907977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.907977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.907977 (E_RNA) where: Base-Base interactions energy: -58.670 where: short stacking energy: -28.750 Base-Backbone interact. energy: -0.093 local terms energy: -38.145082 where: bonds (distance) C4'-P energy: -4.374 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -8.532 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -7.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -97.143434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.143434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.143434 (E_RNA) where: Base-Base interactions energy: -53.506 where: short stacking energy: -31.313 Base-Backbone interact. energy: -0.005 local terms energy: -43.632369 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -8.359 flat angles P-C4'-P energy: -7.130 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: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -100.558367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.558367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.558367 (E_RNA) where: Base-Base interactions energy: -59.194 where: short stacking energy: -31.585 Base-Backbone interact. energy: -0.511 local terms energy: -40.853231 where: bonds (distance) C4'-P energy: -8.216 bonds (distance) P-C4' energy: -7.749 flat angles C4'-P-C4' energy: -8.977 flat angles P-C4'-P energy: -4.495 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: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -63.701300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.701300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.701300 (E_RNA) where: Base-Base interactions energy: -29.577 where: short stacking energy: -29.577 Base-Backbone interact. energy: -0.114 local terms energy: -34.009906 where: bonds (distance) C4'-P energy: -6.248 bonds (distance) P-C4' energy: -10.226 flat angles C4'-P-C4' energy: -4.492 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -5.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -64.025192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.025192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.025192 (E_RNA) where: Base-Base interactions energy: -31.025 where: short stacking energy: -31.025 Base-Backbone interact. energy: -0.002 local terms energy: -32.998283 where: bonds (distance) C4'-P energy: -5.966 bonds (distance) P-C4' energy: -8.144 flat angles C4'-P-C4' energy: -6.632 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -4.855 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: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -59.145246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.145246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.145246 (E_RNA) where: Base-Base interactions energy: -26.808 where: short stacking energy: -26.808 Base-Backbone interact. energy: -0.000 local terms energy: -32.337239 where: bonds (distance) C4'-P energy: -3.351 bonds (distance) P-C4' energy: -7.714 flat angles C4'-P-C4' energy: -6.832 flat angles P-C4'-P energy: -6.586 tors. eta vs tors. theta energy: -7.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -49.172138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.172138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.172138 (E_RNA) where: Base-Base interactions energy: -18.095 where: short stacking energy: -12.898 Base-Backbone interact. energy: -0.014 local terms energy: -31.062990 where: bonds (distance) C4'-P energy: -6.100 bonds (distance) P-C4' energy: -10.652 flat angles C4'-P-C4' energy: -8.515 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: 0.397 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: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -52.671398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.671398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.671398 (E_RNA) where: Base-Base interactions energy: -23.053 where: short stacking energy: -20.714 Base-Backbone interact. energy: -0.358 local terms energy: -29.260719 where: bonds (distance) C4'-P energy: -6.555 bonds (distance) P-C4' energy: -7.296 flat angles C4'-P-C4' energy: -8.026 flat angles P-C4'-P energy: -2.946 tors. eta vs tors. theta energy: -4.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -56.039232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.039232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.039232 (E_RNA) where: Base-Base interactions energy: -25.308 where: short stacking energy: -10.304 Base-Backbone interact. energy: -0.568 local terms energy: -30.164123 where: bonds (distance) C4'-P energy: -7.547 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -6.357 flat angles P-C4'-P energy: -6.940 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: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -107.165631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.165631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.165631 (E_RNA) where: Base-Base interactions energy: -67.344 where: short stacking energy: -29.029 Base-Backbone interact. energy: -0.082 local terms energy: -39.740530 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -9.270 flat angles C4'-P-C4' energy: -8.152 flat angles P-C4'-P energy: -4.750 tors. eta vs tors. theta energy: -7.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -106.824342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.824342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.824342 (E_RNA) where: Base-Base interactions energy: -76.634 where: short stacking energy: -22.149 Base-Backbone interact. energy: -0.092 local terms energy: -30.098277 where: bonds (distance) C4'-P energy: -8.373 bonds (distance) P-C4' energy: -7.258 flat angles C4'-P-C4' energy: -8.922 flat angles P-C4'-P energy: -2.175 tors. eta vs tors. theta energy: -3.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -99.862885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.862885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.862885 (E_RNA) where: Base-Base interactions energy: -58.199 where: short stacking energy: -28.218 Base-Backbone interact. energy: -0.005 local terms energy: -41.659061 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -11.081 flat angles C4'-P-C4' energy: -7.024 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -6.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -91.144194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.144194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.144194 (E_RNA) where: Base-Base interactions energy: -51.295 where: short stacking energy: -27.263 Base-Backbone interact. energy: -0.000 local terms energy: -39.848845 where: bonds (distance) C4'-P energy: -8.748 bonds (distance) P-C4' energy: -10.662 flat angles C4'-P-C4' energy: -8.390 flat angles P-C4'-P energy: -4.614 tors. eta vs tors. theta energy: -7.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -53.931382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.931382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.931382 (E_RNA) where: Base-Base interactions energy: -21.235 where: short stacking energy: -18.804 Base-Backbone interact. energy: -0.303 local terms energy: -32.393305 where: bonds (distance) C4'-P energy: -8.212 bonds (distance) P-C4' energy: -9.144 flat angles C4'-P-C4' energy: -9.251 flat angles P-C4'-P energy: -5.214 tors. eta vs tors. theta energy: -0.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -62.155609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.155609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.155609 (E_RNA) where: Base-Base interactions energy: -26.273 where: short stacking energy: -23.295 Base-Backbone interact. energy: -0.108 local terms energy: -35.774640 where: bonds (distance) C4'-P energy: -8.079 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -7.378 flat angles P-C4'-P energy: -7.102 tors. eta vs tors. theta energy: -3.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -54.063209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.063209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.063209 (E_RNA) where: Base-Base interactions energy: -21.677 where: short stacking energy: -21.877 Base-Backbone interact. energy: -0.133 local terms energy: -32.252872 where: bonds (distance) C4'-P energy: -6.369 bonds (distance) P-C4' energy: -7.351 flat angles C4'-P-C4' energy: -7.138 flat angles P-C4'-P energy: -6.818 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: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -50.132744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.132744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.132744 (E_RNA) where: Base-Base interactions energy: -20.452 where: short stacking energy: -16.564 Base-Backbone interact. energy: -0.086 local terms energy: -29.594547 where: bonds (distance) C4'-P energy: -8.145 bonds (distance) P-C4' energy: -7.910 flat angles C4'-P-C4' energy: -6.250 flat angles P-C4'-P energy: -6.797 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: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -50.738177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.738177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.738177 (E_RNA) where: Base-Base interactions energy: -22.245 where: short stacking energy: -22.245 Base-Backbone interact. energy: -0.344 local terms energy: -28.148437 where: bonds (distance) C4'-P energy: -3.299 bonds (distance) P-C4' energy: -6.331 flat angles C4'-P-C4' energy: -9.228 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: -1.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -48.698891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.698891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.698891 (E_RNA) where: Base-Base interactions energy: -13.354 where: short stacking energy: -13.354 Base-Backbone interact. energy: -0.013 local terms energy: -35.331921 where: bonds (distance) C4'-P energy: -9.531 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -9.840 flat angles P-C4'-P energy: -2.400 tors. eta vs tors. theta energy: -4.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -107.906590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.906590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.906590 (E_RNA) where: Base-Base interactions energy: -60.936 where: short stacking energy: -30.640 Base-Backbone interact. energy: -0.086 local terms energy: -46.884408 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -10.122 flat angles C4'-P-C4' energy: -10.811 flat angles P-C4'-P energy: -4.471 tors. eta vs tors. theta energy: -11.320 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: 77 Temperature: 0.950000 Total energy: -96.668772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.668772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.668772 (E_RNA) where: Base-Base interactions energy: -57.638 where: short stacking energy: -26.986 Base-Backbone interact. energy: -0.029 local terms energy: -39.002105 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -8.417 flat angles C4'-P-C4' energy: -6.737 flat angles P-C4'-P energy: -7.313 tors. eta vs tors. theta energy: -6.722 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: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -97.010406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.010406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.010406 (E_RNA) where: Base-Base interactions energy: -64.704 where: short stacking energy: -23.039 Base-Backbone interact. energy: -0.161 local terms energy: -32.144923 where: bonds (distance) C4'-P energy: -8.173 bonds (distance) P-C4' energy: -9.478 flat angles C4'-P-C4' energy: -8.495 flat angles P-C4'-P energy: -4.550 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: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -90.214028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.214028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.214028 (E_RNA) where: Base-Base interactions energy: -51.107 where: short stacking energy: -24.502 Base-Backbone interact. energy: -0.211 local terms energy: -38.896283 where: bonds (distance) C4'-P energy: -8.857 bonds (distance) P-C4' energy: -9.500 flat angles C4'-P-C4' energy: -8.750 flat angles P-C4'-P energy: -2.864 tors. eta vs tors. theta energy: -8.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -72.432437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.432437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.432437 (E_RNA) where: Base-Base interactions energy: -32.152 where: short stacking energy: -27.653 Base-Backbone interact. energy: -0.000 local terms energy: -40.279520 where: bonds (distance) C4'-P energy: -9.253 bonds (distance) P-C4' energy: -9.077 flat angles C4'-P-C4' energy: -9.936 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -5.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -55.867687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.867687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.867687 (E_RNA) where: Base-Base interactions energy: -24.483 where: short stacking energy: -9.488 Base-Backbone interact. energy: -1.325 local terms energy: -30.059811 where: bonds (distance) C4'-P energy: -9.167 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -8.346 flat angles P-C4'-P energy: -4.914 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: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -72.338428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.338428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.338428 (E_RNA) where: Base-Base interactions energy: -32.988 where: short stacking energy: -21.229 Base-Backbone interact. energy: -0.686 local terms energy: -38.664398 where: bonds (distance) C4'-P energy: -7.630 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -8.687 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -6.544 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: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -50.391488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.391488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.391488 (E_RNA) where: Base-Base interactions energy: -22.505 where: short stacking energy: -17.445 Base-Backbone interact. energy: -0.041 local terms energy: -27.845382 where: bonds (distance) C4'-P energy: -5.744 bonds (distance) P-C4' energy: -9.438 flat angles C4'-P-C4' energy: -6.453 flat angles P-C4'-P energy: -3.537 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: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -51.392520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.392520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.392520 (E_RNA) where: Base-Base interactions energy: -23.887 where: short stacking energy: -11.832 Base-Backbone interact. energy: -0.607 local terms energy: -26.897979 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -9.313 flat angles C4'-P-C4' energy: -3.020 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: 1.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -47.370423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.370423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.370423 (E_RNA) where: Base-Base interactions energy: -13.758 where: short stacking energy: -13.758 Base-Backbone interact. energy: 0.912 local terms energy: -34.523977 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -5.876 flat angles P-C4'-P energy: -6.180 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: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -107.658355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.658355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.658355 (E_RNA) where: Base-Base interactions energy: -64.941 where: short stacking energy: -35.964 Base-Backbone interact. energy: -0.030 local terms energy: -42.687089 where: bonds (distance) C4'-P energy: -8.624 bonds (distance) P-C4' energy: -8.683 flat angles C4'-P-C4' energy: -9.580 flat angles P-C4'-P energy: -6.959 tors. eta vs tors. theta energy: -8.842 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: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -98.024657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.024657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.024657 (E_RNA) where: Base-Base interactions energy: -61.871 where: short stacking energy: -26.810 Base-Backbone interact. energy: -0.121 local terms energy: -36.032729 where: bonds (distance) C4'-P energy: -8.671 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -5.684 flat angles P-C4'-P energy: -3.945 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: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -100.944734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.944734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.944734 (E_RNA) where: Base-Base interactions energy: -59.638 where: short stacking energy: -32.824 Base-Backbone interact. energy: -0.022 local terms energy: -41.284880 where: bonds (distance) C4'-P energy: -6.762 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -10.764 flat angles P-C4'-P energy: -5.253 tors. eta vs tors. theta energy: -7.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -69.885711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.885711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.885711 (E_RNA) where: Base-Base interactions energy: -29.378 where: short stacking energy: -29.378 Base-Backbone interact. energy: -0.004 local terms energy: -40.504192 where: bonds (distance) C4'-P energy: -8.545 bonds (distance) P-C4' energy: -7.837 flat angles C4'-P-C4' energy: -10.211 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -6.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -59.014388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.014388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.014388 (E_RNA) where: Base-Base interactions energy: -28.679 where: short stacking energy: -20.758 Base-Backbone interact. energy: -0.475 local terms energy: -29.860379 where: bonds (distance) C4'-P energy: -2.456 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -7.046 flat angles P-C4'-P energy: -4.677 tors. eta vs tors. theta energy: -5.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -56.017438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.017438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.017438 (E_RNA) where: Base-Base interactions energy: -22.054 where: short stacking energy: -15.454 Base-Backbone interact. energy: -0.092 local terms energy: -33.872030 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -9.500 flat angles C4'-P-C4' energy: -8.857 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: 1.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -58.714347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.714347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.714347 (E_RNA) where: Base-Base interactions energy: -27.916 where: short stacking energy: -18.765 Base-Backbone interact. energy: -0.017 local terms energy: -30.781330 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -7.170 flat angles P-C4'-P energy: -3.803 tors. eta vs tors. theta energy: -1.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -55.309435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.309435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.309435 (E_RNA) where: Base-Base interactions energy: -34.878 where: short stacking energy: -13.724 Base-Backbone interact. energy: -0.210 local terms energy: -20.221852 where: bonds (distance) C4'-P energy: -4.720 bonds (distance) P-C4' energy: -9.271 flat angles C4'-P-C4' energy: -4.901 flat angles P-C4'-P energy: -1.203 tors. eta vs tors. theta energy: -0.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -47.931989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.931989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.931989 (E_RNA) where: Base-Base interactions energy: -18.577 where: short stacking energy: -18.577 Base-Backbone interact. energy: -0.080 local terms energy: -29.275637 where: bonds (distance) C4'-P energy: -8.819 bonds (distance) P-C4' energy: -6.933 flat angles C4'-P-C4' energy: -6.803 flat angles P-C4'-P energy: -4.689 tors. eta vs tors. theta energy: -2.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -52.913355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.913355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.913355 (E_RNA) where: Base-Base interactions energy: -25.281 where: short stacking energy: -25.281 Base-Backbone interact. energy: 0.432 local terms energy: -28.064625 where: bonds (distance) C4'-P energy: -6.910 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -3.172 flat angles P-C4'-P energy: -2.751 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: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -107.002656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.002656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.002656 (E_RNA) where: Base-Base interactions energy: -64.128 where: short stacking energy: -36.912 Base-Backbone interact. energy: -0.033 local terms energy: -42.841946 where: bonds (distance) C4'-P energy: -7.685 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -10.427 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -8.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -102.832631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.832631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.832631 (E_RNA) where: Base-Base interactions energy: -59.818 where: short stacking energy: -32.336 Base-Backbone interact. energy: -0.000 local terms energy: -43.014410 where: bonds (distance) C4'-P energy: -8.555 bonds (distance) P-C4' energy: -9.147 flat angles C4'-P-C4' energy: -8.967 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -7.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -93.293877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.293877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.293877 (E_RNA) where: Base-Base interactions energy: -55.930 where: short stacking energy: -25.278 Base-Backbone interact. energy: -0.658 local terms energy: -36.705777 where: bonds (distance) C4'-P energy: -8.480 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -9.023 flat angles P-C4'-P energy: -5.198 tors. eta vs tors. theta energy: -6.196 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: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -63.322846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.322846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.322846 (E_RNA) where: Base-Base interactions energy: -25.967 where: short stacking energy: -25.967 Base-Backbone interact. energy: -0.080 local terms energy: -37.275719 where: bonds (distance) C4'-P energy: -9.097 bonds (distance) P-C4' energy: -6.781 flat angles C4'-P-C4' energy: -8.997 flat angles P-C4'-P energy: -6.106 tors. eta vs tors. theta energy: -6.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -53.795202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.795202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.795202 (E_RNA) where: Base-Base interactions energy: -18.997 where: short stacking energy: -18.997 Base-Backbone interact. energy: -0.116 local terms energy: -34.681331 where: bonds (distance) C4'-P energy: -6.831 bonds (distance) P-C4' energy: -8.886 flat angles C4'-P-C4' energy: -9.496 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -3.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -59.476198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.476198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.476198 (E_RNA) where: Base-Base interactions energy: -24.153 where: short stacking energy: -24.153 Base-Backbone interact. energy: -0.088 local terms energy: -35.235749 where: bonds (distance) C4'-P energy: -9.138 bonds (distance) P-C4' energy: -8.207 flat angles C4'-P-C4' energy: -9.117 flat angles P-C4'-P energy: -5.798 tors. eta vs tors. theta energy: -2.976 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: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -54.520537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.520537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.520537 (E_RNA) where: Base-Base interactions energy: -20.292 where: short stacking energy: -20.292 Base-Backbone interact. energy: -0.000 local terms energy: -34.228359 where: bonds (distance) C4'-P energy: -9.283 bonds (distance) P-C4' energy: -9.337 flat angles C4'-P-C4' energy: -8.896 flat angles P-C4'-P energy: -4.214 tors. eta vs tors. theta energy: -2.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -50.806636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.806636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.806636 (E_RNA) where: Base-Base interactions energy: -20.376 where: short stacking energy: -20.376 Base-Backbone interact. energy: -0.056 local terms energy: -30.375012 where: bonds (distance) C4'-P energy: -5.627 bonds (distance) P-C4' energy: -7.169 flat angles C4'-P-C4' energy: -6.445 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -3.574 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: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -48.461332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.461332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.461332 (E_RNA) where: Base-Base interactions energy: -14.354 where: short stacking energy: -13.979 Base-Backbone interact. energy: -0.024 local terms energy: -34.083750 where: bonds (distance) C4'-P energy: -6.778 bonds (distance) P-C4' energy: -8.904 flat angles C4'-P-C4' energy: -8.492 flat angles P-C4'-P energy: -5.823 tors. eta vs tors. theta energy: -4.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -47.887349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.887349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.887349 (E_RNA) where: Base-Base interactions energy: -17.799 where: short stacking energy: -17.799 Base-Backbone interact. energy: -0.102 local terms energy: -29.986766 where: bonds (distance) C4'-P energy: -6.576 bonds (distance) P-C4' energy: -7.904 flat angles C4'-P-C4' energy: -9.765 flat angles P-C4'-P energy: -3.715 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: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -104.480805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.480805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.480805 (E_RNA) where: Base-Base interactions energy: -63.111 where: short stacking energy: -35.195 Base-Backbone interact. energy: -0.005 local terms energy: -41.364296 where: bonds (distance) C4'-P energy: -7.751 bonds (distance) P-C4' energy: -9.298 flat angles C4'-P-C4' energy: -8.910 flat angles P-C4'-P energy: -6.592 tors. eta vs tors. theta energy: -8.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -99.802763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.802763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.802763 (E_RNA) where: Base-Base interactions energy: -59.814 where: short stacking energy: -30.174 Base-Backbone interact. energy: -0.003 local terms energy: -39.985006 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -9.454 flat angles C4'-P-C4' energy: -7.895 flat angles P-C4'-P energy: -5.847 tors. eta vs tors. theta energy: -7.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -88.844486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.844486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.844486 (E_RNA) where: Base-Base interactions energy: -49.541 where: short stacking energy: -23.082 Base-Backbone interact. energy: -0.001 local terms energy: -39.302297 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -8.460 flat angles C4'-P-C4' energy: -9.346 flat angles P-C4'-P energy: -4.509 tors. eta vs tors. theta energy: -7.182 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: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -97.664212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.664212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.664212 (E_RNA) where: Base-Base interactions energy: -61.060 where: short stacking energy: -27.610 Base-Backbone interact. energy: -0.373 local terms energy: -36.230729 where: bonds (distance) C4'-P energy: -8.819 bonds (distance) P-C4' energy: -8.823 flat angles C4'-P-C4' energy: -8.139 flat angles P-C4'-P energy: -5.183 tors. eta vs tors. theta energy: -5.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -65.348178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.348178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.348178 (E_RNA) where: Base-Base interactions energy: -25.617 where: short stacking energy: -20.608 Base-Backbone interact. energy: -0.001 local terms energy: -39.730220 where: bonds (distance) C4'-P energy: -7.391 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -10.215 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: -3.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -48.614995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.614995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.614995 (E_RNA) where: Base-Base interactions energy: -15.876 where: short stacking energy: -15.876 Base-Backbone interact. energy: -0.088 local terms energy: -32.651404 where: bonds (distance) C4'-P energy: -7.652 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -7.878 flat angles P-C4'-P energy: -5.258 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: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -60.643146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.643146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.643146 (E_RNA) where: Base-Base interactions energy: -23.589 where: short stacking energy: -23.589 Base-Backbone interact. energy: -0.098 local terms energy: -36.956301 where: bonds (distance) C4'-P energy: -7.189 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -10.477 flat angles P-C4'-P energy: -6.144 tors. eta vs tors. theta energy: -4.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -53.891735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.891735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.891735 (E_RNA) where: Base-Base interactions energy: -21.785 where: short stacking energy: -12.030 Base-Backbone interact. energy: -0.092 local terms energy: -32.015017 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -6.223 flat angles P-C4'-P energy: -6.495 tors. eta vs tors. theta energy: 1.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -46.276860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.276860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.276860 (E_RNA) where: Base-Base interactions energy: -21.756 where: short stacking energy: -5.109 Base-Backbone interact. energy: -0.299 local terms energy: -24.221456 where: bonds (distance) C4'-P energy: -8.997 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -8.156 flat angles P-C4'-P energy: -0.366 tors. eta vs tors. theta energy: 4.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -49.696502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.696502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.696502 (E_RNA) where: Base-Base interactions energy: -19.507 where: short stacking energy: -18.723 Base-Backbone interact. energy: -0.177 local terms energy: -30.012450 where: bonds (distance) C4'-P energy: -4.302 bonds (distance) P-C4' energy: -10.355 flat angles C4'-P-C4' energy: -8.751 flat angles P-C4'-P energy: -6.674 tors. eta vs tors. theta energy: 0.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -107.927097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.927097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.927097 (E_RNA) where: Base-Base interactions energy: -66.020 where: short stacking energy: -34.074 Base-Backbone interact. energy: -0.003 local terms energy: -41.904137 where: bonds (distance) C4'-P energy: -10.098 bonds (distance) P-C4' energy: -9.538 flat angles C4'-P-C4' energy: -7.684 flat angles P-C4'-P energy: -5.379 tors. eta vs tors. theta energy: -9.204 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: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -97.503711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.503711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.503711 (E_RNA) where: Base-Base interactions energy: -55.655 where: short stacking energy: -28.576 Base-Backbone interact. energy: -0.107 local terms energy: -41.741750 where: bonds (distance) C4'-P energy: -9.688 bonds (distance) P-C4' energy: -9.580 flat angles C4'-P-C4' energy: -7.439 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: -8.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -94.892779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.892779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.892779 (E_RNA) where: Base-Base interactions energy: -55.323 where: short stacking energy: -26.831 Base-Backbone interact. energy: -0.198 local terms energy: -39.371856 where: bonds (distance) C4'-P energy: -9.167 bonds (distance) P-C4' energy: -9.513 flat angles C4'-P-C4' energy: -7.239 flat angles P-C4'-P energy: -5.999 tors. eta vs tors. theta energy: -7.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -97.528732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.528732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.528732 (E_RNA) where: Base-Base interactions energy: -65.205 where: short stacking energy: -33.573 Base-Backbone interact. energy: -0.086 local terms energy: -32.237318 where: bonds (distance) C4'-P energy: -6.807 bonds (distance) P-C4' energy: -8.006 flat angles C4'-P-C4' energy: -9.947 flat angles P-C4'-P energy: -2.896 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: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -60.973668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.973668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.973668 (E_RNA) where: Base-Base interactions energy: -27.157 where: short stacking energy: -12.508 Base-Backbone interact. energy: -0.011 local terms energy: -33.805721 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -8.310 flat angles P-C4'-P energy: -4.125 tors. eta vs tors. theta energy: -1.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -57.936386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.936386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.936386 (E_RNA) where: Base-Base interactions energy: -26.420 where: short stacking energy: -26.420 Base-Backbone interact. energy: -0.042 local terms energy: -31.475062 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -5.522 flat angles C4'-P-C4' energy: -6.596 flat angles P-C4'-P energy: -4.674 tors. eta vs tors. theta energy: -4.966 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: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -54.966305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.966305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.966305 (E_RNA) where: Base-Base interactions energy: -26.519 where: short stacking energy: -20.095 Base-Backbone interact. energy: -0.078 local terms energy: -28.369459 where: bonds (distance) C4'-P energy: -6.969 bonds (distance) P-C4' energy: -9.009 flat angles C4'-P-C4' energy: -4.199 flat angles P-C4'-P energy: -5.539 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: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -56.236638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.236638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.236638 (E_RNA) where: Base-Base interactions energy: -21.915 where: short stacking energy: -21.454 Base-Backbone interact. energy: -0.001 local terms energy: -34.320491 where: bonds (distance) C4'-P energy: -8.315 bonds (distance) P-C4' energy: -10.324 flat angles C4'-P-C4' energy: -5.986 flat angles P-C4'-P energy: -3.954 tors. eta vs tors. theta energy: -5.742 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: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -46.923532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.923532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.923532 (E_RNA) where: Base-Base interactions energy: -17.889 where: short stacking energy: -17.889 Base-Backbone interact. energy: -0.080 local terms energy: -28.955103 where: bonds (distance) C4'-P energy: -1.810 bonds (distance) P-C4' energy: -9.463 flat angles C4'-P-C4' energy: -9.597 flat angles P-C4'-P energy: -2.525 tors. eta vs tors. theta energy: -5.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -54.515882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.515882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.515882 (E_RNA) where: Base-Base interactions energy: -15.455 where: short stacking energy: -15.455 Base-Backbone interact. energy: -0.031 local terms energy: -39.030022 where: bonds (distance) C4'-P energy: -7.797 bonds (distance) P-C4' energy: -11.081 flat angles C4'-P-C4' energy: -9.457 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -3.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -106.404202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.404202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.404202 (E_RNA) where: Base-Base interactions energy: -63.099 where: short stacking energy: -33.529 Base-Backbone interact. energy: -0.103 local terms energy: -43.202269 where: bonds (distance) C4'-P energy: -8.811 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -10.688 flat angles P-C4'-P energy: -5.466 tors. eta vs tors. theta energy: -9.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -97.411271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.411271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.411271 (E_RNA) where: Base-Base interactions energy: -56.495 where: short stacking energy: -28.837 Base-Backbone interact. energy: -0.022 local terms energy: -40.894191 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -8.693 flat angles C4'-P-C4' energy: -8.520 flat angles P-C4'-P energy: -6.736 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: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -102.619575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.619575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.619575 (E_RNA) where: Base-Base interactions energy: -67.648 where: short stacking energy: -28.511 Base-Backbone interact. energy: -0.258 local terms energy: -34.713830 where: bonds (distance) C4'-P energy: -9.138 bonds (distance) P-C4' energy: -8.598 flat angles C4'-P-C4' energy: -5.760 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -3.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -77.804398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.804398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.804398 (E_RNA) where: Base-Base interactions energy: -41.595 where: short stacking energy: -21.358 Base-Backbone interact. energy: -0.065 local terms energy: -36.144309 where: bonds (distance) C4'-P energy: -8.393 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -9.756 flat angles P-C4'-P energy: -4.387 tors. eta vs tors. theta energy: -4.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -72.555552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.555552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.555552 (E_RNA) where: Base-Base interactions energy: -32.928 where: short stacking energy: -32.928 Base-Backbone interact. energy: -0.000 local terms energy: -39.627597 where: bonds (distance) C4'-P energy: -5.984 bonds (distance) P-C4' energy: -10.000 flat angles C4'-P-C4' energy: -8.450 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: -8.988 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: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -56.834304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.834304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.834304 (E_RNA) where: Base-Base interactions energy: -20.754 where: short stacking energy: -19.750 Base-Backbone interact. energy: -0.082 local terms energy: -35.998678 where: bonds (distance) C4'-P energy: -9.229 bonds (distance) P-C4' energy: -8.464 flat angles C4'-P-C4' energy: -9.140 flat angles P-C4'-P energy: -5.001 tors. eta vs tors. theta energy: -4.165 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: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -52.681550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.681550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.681550 (E_RNA) where: Base-Base interactions energy: -21.497 where: short stacking energy: -14.480 Base-Backbone interact. energy: -0.110 local terms energy: -31.074114 where: bonds (distance) C4'-P energy: -8.811 bonds (distance) P-C4' energy: -9.383 flat angles C4'-P-C4' energy: -6.974 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: 0.582 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: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -57.761124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.761124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.761124 (E_RNA) where: Base-Base interactions energy: -23.510 where: short stacking energy: -17.612 Base-Backbone interact. energy: -0.002 local terms energy: -34.249014 where: bonds (distance) C4'-P energy: -6.910 bonds (distance) P-C4' energy: -9.972 flat angles C4'-P-C4' energy: -10.119 flat angles P-C4'-P energy: -4.968 tors. eta vs tors. theta energy: -2.280 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: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -45.230097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.230097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.230097 (E_RNA) where: Base-Base interactions energy: -19.302 where: short stacking energy: -16.781 Base-Backbone interact. energy: -0.064 local terms energy: -25.864399 where: bonds (distance) C4'-P energy: -7.524 bonds (distance) P-C4' energy: -8.886 flat angles C4'-P-C4' energy: -6.810 flat angles P-C4'-P energy: -2.443 tors. eta vs tors. theta energy: -0.202 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: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -51.065540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.065540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.065540 (E_RNA) where: Base-Base interactions energy: -22.965 where: short stacking energy: -22.965 Base-Backbone interact. energy: -0.009 local terms energy: -28.091454 where: bonds (distance) C4'-P energy: -6.915 bonds (distance) P-C4' energy: -8.700 flat angles C4'-P-C4' energy: -9.221 flat angles P-C4'-P energy: 0.184 tors. eta vs tors. theta energy: -3.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -99.506603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.506603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.506603 (E_RNA) where: Base-Base interactions energy: -58.105 where: short stacking energy: -30.436 Base-Backbone interact. energy: -0.779 local terms energy: -40.622803 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -7.436 flat angles C4'-P-C4' energy: -10.002 flat angles P-C4'-P energy: -6.003 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: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -102.473929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.473929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.473929 (E_RNA) where: Base-Base interactions energy: -60.013 where: short stacking energy: -30.459 Base-Backbone interact. energy: -1.137 local terms energy: -41.323222 where: bonds (distance) C4'-P energy: -7.321 bonds (distance) P-C4' energy: -9.960 flat angles C4'-P-C4' energy: -6.753 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -9.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -88.945081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.945081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.945081 (E_RNA) where: Base-Base interactions energy: -53.758 where: short stacking energy: -27.043 Base-Backbone interact. energy: -0.006 local terms energy: -35.181069 where: bonds (distance) C4'-P energy: -8.000 bonds (distance) P-C4' energy: -9.732 flat angles C4'-P-C4' energy: -10.218 flat angles P-C4'-P energy: 1.129 tors. eta vs tors. theta energy: -8.359 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: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -64.584670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.584670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.584670 (E_RNA) where: Base-Base interactions energy: -25.374 where: short stacking energy: -25.374 Base-Backbone interact. energy: -0.023 local terms energy: -39.186783 where: bonds (distance) C4'-P energy: -9.138 bonds (distance) P-C4' energy: -8.816 flat angles C4'-P-C4' energy: -7.287 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -5.069 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: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -85.355187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.355187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.355187 (E_RNA) where: Base-Base interactions energy: -49.127 where: short stacking energy: -26.520 Base-Backbone interact. energy: -0.019 local terms energy: -36.208940 where: bonds (distance) C4'-P energy: -7.829 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -7.998 flat angles P-C4'-P energy: -5.603 tors. eta vs tors. theta energy: -4.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -72.494502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.494502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.494502 (E_RNA) where: Base-Base interactions energy: -33.925 where: short stacking energy: -31.248 Base-Backbone interact. energy: -0.092 local terms energy: -38.477540 where: bonds (distance) C4'-P energy: -8.508 bonds (distance) P-C4' energy: -9.969 flat angles C4'-P-C4' energy: -9.019 flat angles P-C4'-P energy: -3.424 tors. eta vs tors. theta energy: -7.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -53.009511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.009511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.009511 (E_RNA) where: Base-Base interactions energy: -19.523 where: short stacking energy: -18.968 Base-Backbone interact. energy: -0.213 local terms energy: -33.273842 where: bonds (distance) C4'-P energy: -7.026 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -8.959 flat angles P-C4'-P energy: -6.589 tors. eta vs tors. theta energy: -0.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -55.099909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.099909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.099909 (E_RNA) where: Base-Base interactions energy: -22.339 where: short stacking energy: -22.339 Base-Backbone interact. energy: 2.018 local terms energy: -34.777928 where: bonds (distance) C4'-P energy: -9.279 bonds (distance) P-C4' energy: -7.960 flat angles C4'-P-C4' energy: -10.168 flat angles P-C4'-P energy: -5.723 tors. eta vs tors. theta energy: -1.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -49.244711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.244711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.244711 (E_RNA) where: Base-Base interactions energy: -12.445 where: short stacking energy: -12.445 Base-Backbone interact. energy: -0.004 local terms energy: -36.795931 where: bonds (distance) C4'-P energy: -9.142 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -7.105 flat angles P-C4'-P energy: -6.191 tors. eta vs tors. theta energy: -3.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -53.541062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.541062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.541062 (E_RNA) where: Base-Base interactions energy: -27.443 where: short stacking energy: -23.196 Base-Backbone interact. energy: -0.004 local terms energy: -26.094572 where: bonds (distance) C4'-P energy: -4.485 bonds (distance) P-C4' energy: -6.319 flat angles C4'-P-C4' energy: -2.835 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -102.145618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.145618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.145618 (E_RNA) where: Base-Base interactions energy: -64.596 where: short stacking energy: -34.588 Base-Backbone interact. energy: -0.041 local terms energy: -37.508623 where: bonds (distance) C4'-P energy: -8.517 bonds (distance) P-C4' energy: -9.267 flat angles C4'-P-C4' energy: -6.901 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -4.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -95.975478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.975478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.975478 (E_RNA) where: Base-Base interactions energy: -58.952 where: short stacking energy: -26.496 Base-Backbone interact. energy: 0.235 local terms energy: -37.258494 where: bonds (distance) C4'-P energy: -7.250 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -10.351 flat angles P-C4'-P energy: -3.400 tors. eta vs tors. theta energy: -5.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -89.947214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.947214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.947214 (E_RNA) where: Base-Base interactions energy: -49.224 where: short stacking energy: -23.390 Base-Backbone interact. energy: -0.076 local terms energy: -40.646951 where: bonds (distance) C4'-P energy: -9.779 bonds (distance) P-C4' energy: -11.081 flat angles C4'-P-C4' energy: -9.899 flat angles P-C4'-P energy: -5.367 tors. eta vs tors. theta energy: -4.521 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: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -62.818029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.818029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.818029 (E_RNA) where: Base-Base interactions energy: -27.443 where: short stacking energy: -27.443 Base-Backbone interact. energy: -0.001 local terms energy: -35.373707 where: bonds (distance) C4'-P energy: -8.516 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -9.183 flat angles P-C4'-P energy: -3.250 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: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -62.099018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.099018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.099018 (E_RNA) where: Base-Base interactions energy: -29.323 where: short stacking energy: -29.323 Base-Backbone interact. energy: -0.024 local terms energy: -32.751657 where: bonds (distance) C4'-P energy: -8.691 bonds (distance) P-C4' energy: -6.544 flat angles C4'-P-C4' energy: -9.782 flat angles P-C4'-P energy: -2.843 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: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -95.868115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.868115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.868115 (E_RNA) where: Base-Base interactions energy: -57.987 where: short stacking energy: -32.384 Base-Backbone interact. energy: -0.193 local terms energy: -37.688254 where: bonds (distance) C4'-P energy: -4.585 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -9.017 flat angles P-C4'-P energy: -7.642 tors. eta vs tors. theta energy: -7.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -60.707627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.707627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.707627 (E_RNA) where: Base-Base interactions energy: -25.466 where: short stacking energy: -19.825 Base-Backbone interact. energy: -0.208 local terms energy: -35.033826 where: bonds (distance) C4'-P energy: -9.270 bonds (distance) P-C4' energy: -9.482 flat angles C4'-P-C4' energy: -4.202 flat angles P-C4'-P energy: -5.855 tors. eta vs tors. theta energy: -6.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -57.632521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.632521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.632521 (E_RNA) where: Base-Base interactions energy: -25.734 where: short stacking energy: -10.424 Base-Backbone interact. energy: -0.083 local terms energy: -31.815469 where: bonds (distance) C4'-P energy: -7.976 bonds (distance) P-C4' energy: -10.906 flat angles C4'-P-C4' energy: -5.999 flat angles P-C4'-P energy: -4.826 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: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -53.199268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.199268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.199268 (E_RNA) where: Base-Base interactions energy: -19.965 where: short stacking energy: -19.448 Base-Backbone interact. energy: -0.036 local terms energy: -33.198563 where: bonds (distance) C4'-P energy: -8.716 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -6.009 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: -2.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -45.438063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.438063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.438063 (E_RNA) where: Base-Base interactions energy: -21.726 where: short stacking energy: -14.140 Base-Backbone interact. energy: -1.032 local terms energy: -22.679598 where: bonds (distance) C4'-P energy: -6.965 bonds (distance) P-C4' energy: -7.114 flat angles C4'-P-C4' energy: -7.323 flat angles P-C4'-P energy: -3.466 tors. eta vs tors. theta energy: 2.189 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: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -104.780195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.780195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.780195 (E_RNA) where: Base-Base interactions energy: -61.816 where: short stacking energy: -32.187 Base-Backbone interact. energy: -0.868 local terms energy: -42.096134 where: bonds (distance) C4'-P energy: -6.795 bonds (distance) P-C4' energy: -7.583 flat angles C4'-P-C4' energy: -9.008 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -9.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -78.143472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.143472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.143472 (E_RNA) where: Base-Base interactions energy: -37.848 where: short stacking energy: -37.514 Base-Backbone interact. energy: -0.062 local terms energy: -40.233559 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -10.662 flat angles C4'-P-C4' energy: -6.176 flat angles P-C4'-P energy: -5.453 tors. eta vs tors. theta energy: -7.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -106.058380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.058380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.058380 (E_RNA) where: Base-Base interactions energy: -62.139 where: short stacking energy: -30.185 Base-Backbone interact. energy: -0.420 local terms energy: -43.499386 where: bonds (distance) C4'-P energy: -9.619 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -8.313 flat angles P-C4'-P energy: -5.390 tors. eta vs tors. theta energy: -9.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -62.731243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.731243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.731243 (E_RNA) where: Base-Base interactions energy: -28.679 where: short stacking energy: -25.768 Base-Backbone interact. energy: -0.078 local terms energy: -33.974065 where: bonds (distance) C4'-P energy: -7.382 bonds (distance) P-C4' energy: -9.104 flat angles C4'-P-C4' energy: -6.225 flat angles P-C4'-P energy: -6.073 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: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -65.734663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.734663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.734663 (E_RNA) where: Base-Base interactions energy: -27.442 where: short stacking energy: -26.818 Base-Backbone interact. energy: -0.088 local terms energy: -38.205078 where: bonds (distance) C4'-P energy: -9.688 bonds (distance) P-C4' energy: -10.585 flat angles C4'-P-C4' energy: -5.091 flat angles P-C4'-P energy: -4.754 tors. eta vs tors. theta energy: -8.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -91.428190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.428190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.428190 (E_RNA) where: Base-Base interactions energy: -54.129 where: short stacking energy: -26.428 Base-Backbone interact. energy: -0.101 local terms energy: -37.198849 where: bonds (distance) C4'-P energy: -5.603 bonds (distance) P-C4' energy: -9.310 flat angles C4'-P-C4' energy: -9.526 flat angles P-C4'-P energy: -4.810 tors. eta vs tors. theta energy: -7.950 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: 85 Temperature: 1.200000 Total energy: -57.313380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.313380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.313380 (E_RNA) where: Base-Base interactions energy: -19.956 where: short stacking energy: -19.956 Base-Backbone interact. energy: -0.002 local terms energy: -37.355263 where: bonds (distance) C4'-P energy: -7.097 bonds (distance) P-C4' energy: -11.597 flat angles C4'-P-C4' energy: -5.976 flat angles P-C4'-P energy: -6.299 tors. eta vs tors. theta energy: -6.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -51.296745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.296745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.296745 (E_RNA) where: Base-Base interactions energy: -20.394 where: short stacking energy: -20.394 Base-Backbone interact. energy: 0.025 local terms energy: -30.927028 where: bonds (distance) C4'-P energy: -8.190 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -6.737 flat angles P-C4'-P energy: -2.548 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: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -52.174445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.174445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.174445 (E_RNA) where: Base-Base interactions energy: -22.892 where: short stacking energy: -15.741 Base-Backbone interact. energy: -0.110 local terms energy: -29.172650 where: bonds (distance) C4'-P energy: -10.400 bonds (distance) P-C4' energy: -7.844 flat angles C4'-P-C4' energy: -4.445 flat angles P-C4'-P energy: -6.180 tors. eta vs tors. theta energy: -0.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -52.257526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.257526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.257526 (E_RNA) where: Base-Base interactions energy: -18.419 where: short stacking energy: -18.240 Base-Backbone interact. energy: -0.005 local terms energy: -33.833122 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -10.647 flat angles C4'-P-C4' energy: -7.033 flat angles P-C4'-P energy: -5.399 tors. eta vs tors. theta energy: -1.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -87.093408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.093408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.093408 (E_RNA) where: Base-Base interactions energy: -48.937 where: short stacking energy: -24.604 Base-Backbone interact. energy: -0.052 local terms energy: -38.103706 where: bonds (distance) C4'-P energy: -8.296 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -9.194 flat angles P-C4'-P energy: -7.166 tors. eta vs tors. theta energy: -4.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -101.855059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.855059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.855059 (E_RNA) where: Base-Base interactions energy: -58.327 where: short stacking energy: -31.566 Base-Backbone interact. energy: -0.002 local terms energy: -43.526246 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -10.158 flat angles C4'-P-C4' energy: -7.285 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -9.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -102.911375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.911375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.911375 (E_RNA) where: Base-Base interactions energy: -63.541 where: short stacking energy: -36.610 Base-Backbone interact. energy: -0.009 local terms energy: -39.360666 where: bonds (distance) C4'-P energy: -6.679 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -10.178 flat angles P-C4'-P energy: -5.964 tors. eta vs tors. theta energy: -5.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -65.910220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.910220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.910220 (E_RNA) where: Base-Base interactions energy: -33.409 where: short stacking energy: -25.152 Base-Backbone interact. energy: -0.047 local terms energy: -32.453822 where: bonds (distance) C4'-P energy: -9.618 bonds (distance) P-C4' energy: -9.536 flat angles C4'-P-C4' energy: -8.936 flat angles P-C4'-P energy: -2.441 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: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -92.010174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.010174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.010174 (E_RNA) where: Base-Base interactions energy: -56.642 where: short stacking energy: -24.882 Base-Backbone interact. energy: -0.040 local terms energy: -35.328451 where: bonds (distance) C4'-P energy: -8.678 bonds (distance) P-C4' energy: -8.540 flat angles C4'-P-C4' energy: -5.640 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -5.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -54.715760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.715760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.715760 (E_RNA) where: Base-Base interactions energy: -18.972 where: short stacking energy: -18.972 Base-Backbone interact. energy: -0.014 local terms energy: -35.730019 where: bonds (distance) C4'-P energy: -8.322 bonds (distance) P-C4' energy: -8.863 flat angles C4'-P-C4' energy: -9.162 flat angles P-C4'-P energy: -6.360 tors. eta vs tors. theta energy: -3.023 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: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -53.491162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.491162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.491162 (E_RNA) where: Base-Base interactions energy: -23.522 where: short stacking energy: -23.522 Base-Backbone interact. energy: -0.006 local terms energy: -29.962880 where: bonds (distance) C4'-P energy: -7.485 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -2.847 flat angles P-C4'-P energy: -4.487 tors. eta vs tors. theta energy: -4.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -54.756172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.756172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.756172 (E_RNA) where: Base-Base interactions energy: -19.894 where: short stacking energy: -19.894 Base-Backbone interact. energy: -0.034 local terms energy: -34.828187 where: bonds (distance) C4'-P energy: -8.620 bonds (distance) P-C4' energy: -9.083 flat angles C4'-P-C4' energy: -6.561 flat angles P-C4'-P energy: -6.110 tors. eta vs tors. theta energy: -4.454 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: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -45.635888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.635888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.635888 (E_RNA) where: Base-Base interactions energy: -16.455 where: short stacking energy: -15.986 Base-Backbone interact. energy: -0.025 local terms energy: -29.155469 where: bonds (distance) C4'-P energy: -4.757 bonds (distance) P-C4' energy: -9.672 flat angles C4'-P-C4' energy: -5.757 flat angles P-C4'-P energy: -5.230 tors. eta vs tors. theta energy: -3.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -48.558350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.558350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.558350 (E_RNA) where: Base-Base interactions energy: -13.647 where: short stacking energy: -13.647 Base-Backbone interact. energy: -0.118 local terms energy: -34.793540 where: bonds (distance) C4'-P energy: -9.912 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -6.905 flat angles P-C4'-P energy: -4.575 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: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -107.068684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.068684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.068684 (E_RNA) where: Base-Base interactions energy: -69.488 where: short stacking energy: -22.967 Base-Backbone interact. energy: -0.098 local terms energy: -37.482017 where: bonds (distance) C4'-P energy: -8.642 bonds (distance) P-C4' energy: -9.070 flat angles C4'-P-C4' energy: -8.330 flat angles P-C4'-P energy: -7.129 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: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -104.455072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.455072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.455072 (E_RNA) where: Base-Base interactions energy: -63.488 where: short stacking energy: -36.164 Base-Backbone interact. energy: -0.028 local terms energy: -40.938824 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -6.315 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -6.903 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: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -100.952195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.952195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.952195 (E_RNA) where: Base-Base interactions energy: -58.867 where: short stacking energy: -31.778 Base-Backbone interact. energy: -0.000 local terms energy: -42.085220 where: bonds (distance) C4'-P energy: -8.766 bonds (distance) P-C4' energy: -11.071 flat angles C4'-P-C4' energy: -5.757 flat angles P-C4'-P energy: -7.064 tors. eta vs tors. theta energy: -9.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -88.930249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.930249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.930249 (E_RNA) where: Base-Base interactions energy: -58.056 where: short stacking energy: -25.981 Base-Backbone interact. energy: -0.003 local terms energy: -30.871679 where: bonds (distance) C4'-P energy: -6.663 bonds (distance) P-C4' energy: -9.543 flat angles C4'-P-C4' energy: -4.249 flat angles P-C4'-P energy: -4.025 tors. eta vs tors. theta energy: -6.392 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: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -63.325006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.325006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.325006 (E_RNA) where: Base-Base interactions energy: -29.353 where: short stacking energy: -29.353 Base-Backbone interact. energy: -0.011 local terms energy: -33.961408 where: bonds (distance) C4'-P energy: -9.296 bonds (distance) P-C4' energy: -4.671 flat angles C4'-P-C4' energy: -6.551 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -7.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -59.801792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.801792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.801792 (E_RNA) where: Base-Base interactions energy: -20.483 where: short stacking energy: -19.944 Base-Backbone interact. energy: -0.073 local terms energy: -39.245692 where: bonds (distance) C4'-P energy: -10.177 bonds (distance) P-C4' energy: -7.056 flat angles C4'-P-C4' energy: -11.252 flat angles P-C4'-P energy: -3.641 tors. eta vs tors. theta energy: -7.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -52.230790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.230790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.230790 (E_RNA) where: Base-Base interactions energy: -21.283 where: short stacking energy: -21.283 Base-Backbone interact. energy: -0.001 local terms energy: -30.946821 where: bonds (distance) C4'-P energy: -7.354 bonds (distance) P-C4' energy: -7.063 flat angles C4'-P-C4' energy: -3.746 flat angles P-C4'-P energy: -5.650 tors. eta vs tors. theta energy: -7.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -60.700870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.700870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.700870 (E_RNA) where: Base-Base interactions energy: -22.591 where: short stacking energy: -22.591 Base-Backbone interact. energy: -0.000 local terms energy: -38.109445 where: bonds (distance) C4'-P energy: -6.819 bonds (distance) P-C4' energy: -9.724 flat angles C4'-P-C4' energy: -8.820 flat angles P-C4'-P energy: -4.421 tors. eta vs tors. theta energy: -8.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -52.526319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.526319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.526319 (E_RNA) where: Base-Base interactions energy: -20.194 where: short stacking energy: -15.138 Base-Backbone interact. energy: -0.002 local terms energy: -32.329873 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -4.067 flat angles P-C4'-P energy: -4.680 tors. eta vs tors. theta energy: -4.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -67.562618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.562618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.562618 (E_RNA) where: Base-Base interactions energy: -38.092 where: short stacking energy: -12.804 Base-Backbone interact. energy: -0.167 local terms energy: -29.304097 where: bonds (distance) C4'-P energy: -6.429 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -7.422 flat angles P-C4'-P energy: -5.720 tors. eta vs tors. theta energy: -1.354 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: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -103.210214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.210214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.210214 (E_RNA) where: Base-Base interactions energy: -60.297 where: short stacking energy: -29.078 Base-Backbone interact. energy: -0.028 local terms energy: -42.885386 where: bonds (distance) C4'-P energy: -9.779 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -8.802 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -5.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -107.510048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.510048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.510048 (E_RNA) where: Base-Base interactions energy: -72.832 where: short stacking energy: -28.919 Base-Backbone interact. energy: -0.197 local terms energy: -34.481295 where: bonds (distance) C4'-P energy: -8.803 bonds (distance) P-C4' energy: -6.013 flat angles C4'-P-C4' energy: -9.635 flat angles P-C4'-P energy: -7.330 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: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -87.619895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.619895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.619895 (E_RNA) where: Base-Base interactions energy: -52.006 where: short stacking energy: -22.555 Base-Backbone interact. energy: -0.018 local terms energy: -35.595473 where: bonds (distance) C4'-P energy: -10.541 bonds (distance) P-C4' energy: -9.199 flat angles C4'-P-C4' energy: -7.990 flat angles P-C4'-P energy: -4.463 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: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -96.138231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.138231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.138231 (E_RNA) where: Base-Base interactions energy: -57.819 where: short stacking energy: -31.135 Base-Backbone interact. energy: -0.042 local terms energy: -38.277498 where: bonds (distance) C4'-P energy: -7.572 bonds (distance) P-C4' energy: -8.002 flat angles C4'-P-C4' energy: -8.535 flat angles P-C4'-P energy: -3.474 tors. eta vs tors. theta energy: -10.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -64.914507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.914507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.914507 (E_RNA) where: Base-Base interactions energy: -32.158 where: short stacking energy: -32.158 Base-Backbone interact. energy: -0.026 local terms energy: -32.730414 where: bonds (distance) C4'-P energy: -7.117 bonds (distance) P-C4' energy: -4.082 flat angles C4'-P-C4' energy: -10.452 flat angles P-C4'-P energy: -4.177 tors. eta vs tors. theta energy: -6.901 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: 88 Temperature: 1.150000 Total energy: -63.315307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.315307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.315307 (E_RNA) where: Base-Base interactions energy: -27.188 where: short stacking energy: -27.188 Base-Backbone interact. energy: -0.007 local terms energy: -36.120509 where: bonds (distance) C4'-P energy: -9.226 bonds (distance) P-C4' energy: -8.042 flat angles C4'-P-C4' energy: -8.476 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: -4.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -58.916513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.916513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.916513 (E_RNA) where: Base-Base interactions energy: -23.533 where: short stacking energy: -22.836 Base-Backbone interact. energy: -0.025 local terms energy: -35.357714 where: bonds (distance) C4'-P energy: -7.531 bonds (distance) P-C4' energy: -9.732 flat angles C4'-P-C4' energy: -10.215 flat angles P-C4'-P energy: -5.451 tors. eta vs tors. theta energy: -2.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -55.157624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.157624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.157624 (E_RNA) where: Base-Base interactions energy: -23.634 where: short stacking energy: -20.364 Base-Backbone interact. energy: -0.063 local terms energy: -31.460135 where: bonds (distance) C4'-P energy: -9.549 bonds (distance) P-C4' energy: -5.460 flat angles C4'-P-C4' energy: -4.519 flat angles P-C4'-P energy: -5.073 tors. eta vs tors. theta energy: -6.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -51.139183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.139183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.139183 (E_RNA) where: Base-Base interactions energy: -20.421 where: short stacking energy: -19.881 Base-Backbone interact. energy: -0.148 local terms energy: -30.570122 where: bonds (distance) C4'-P energy: -5.656 bonds (distance) P-C4' energy: -9.450 flat angles C4'-P-C4' energy: -4.990 flat angles P-C4'-P energy: -3.830 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: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -52.045789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.045789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.045789 (E_RNA) where: Base-Base interactions energy: -13.524 where: short stacking energy: -13.524 Base-Backbone interact. energy: -0.002 local terms energy: -38.518970 where: bonds (distance) C4'-P energy: -8.534 bonds (distance) P-C4' energy: -10.891 flat angles C4'-P-C4' energy: -7.895 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -4.044 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: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -91.923499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.923499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.923499 (E_RNA) where: Base-Base interactions energy: -50.887 where: short stacking energy: -23.405 Base-Backbone interact. energy: -0.021 local terms energy: -41.015376 where: bonds (distance) C4'-P energy: -9.966 bonds (distance) P-C4' energy: -10.880 flat angles C4'-P-C4' energy: -9.476 flat angles P-C4'-P energy: -6.000 tors. eta vs tors. theta energy: -4.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -110.051733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.051733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.051733 (E_RNA) where: Base-Base interactions energy: -71.864 where: short stacking energy: -30.731 Base-Backbone interact. energy: -0.106 local terms energy: -38.081853 where: bonds (distance) C4'-P energy: -8.819 bonds (distance) P-C4' energy: -8.678 flat angles C4'-P-C4' energy: -9.255 flat angles P-C4'-P energy: -5.561 tors. eta vs tors. theta energy: -5.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -93.066189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.066189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.066189 (E_RNA) where: Base-Base interactions energy: -61.861 where: short stacking energy: -27.366 Base-Backbone interact. energy: -0.107 local terms energy: -31.098714 where: bonds (distance) C4'-P energy: -7.859 bonds (distance) P-C4' energy: -8.816 flat angles C4'-P-C4' energy: -6.527 flat angles P-C4'-P energy: -3.783 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: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -95.358559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.358559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.358559 (E_RNA) where: Base-Base interactions energy: -60.835 where: short stacking energy: -29.911 Base-Backbone interact. energy: -0.415 local terms energy: -34.109015 where: bonds (distance) C4'-P energy: -6.034 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -7.334 flat angles P-C4'-P energy: -4.715 tors. eta vs tors. theta energy: -5.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -62.077047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.077047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.077047 (E_RNA) where: Base-Base interactions energy: -23.505 where: short stacking energy: -18.177 Base-Backbone interact. energy: -0.000 local terms energy: -38.571933 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -10.352 flat angles C4'-P-C4' energy: -8.234 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: -3.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -62.595552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.595552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.595552 (E_RNA) where: Base-Base interactions energy: -27.334 where: short stacking energy: -25.323 Base-Backbone interact. energy: -0.088 local terms energy: -35.173856 where: bonds (distance) C4'-P energy: -9.218 bonds (distance) P-C4' energy: -9.767 flat angles C4'-P-C4' energy: -6.817 flat angles P-C4'-P energy: -3.895 tors. eta vs tors. theta energy: -5.477 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: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -62.677895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.677895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.677895 (E_RNA) where: Base-Base interactions energy: -35.013 where: short stacking energy: -20.103 Base-Backbone interact. energy: 0.052 local terms energy: -27.716825 where: bonds (distance) C4'-P energy: -4.807 bonds (distance) P-C4' energy: -7.880 flat angles C4'-P-C4' energy: -6.050 flat angles P-C4'-P energy: -5.669 tors. eta vs tors. theta energy: -3.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -52.209362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.209362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.209362 (E_RNA) where: Base-Base interactions energy: -16.646 where: short stacking energy: -15.638 Base-Backbone interact. energy: -0.003 local terms energy: -35.560580 where: bonds (distance) C4'-P energy: -9.217 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -9.245 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: 0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -49.417306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.417306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.417306 (E_RNA) where: Base-Base interactions energy: -23.632 where: short stacking energy: -14.729 Base-Backbone interact. energy: 0.044 local terms energy: -25.829335 where: bonds (distance) C4'-P energy: -7.656 bonds (distance) P-C4' energy: -5.205 flat angles C4'-P-C4' energy: -8.496 flat angles P-C4'-P energy: -3.119 tors. eta vs tors. theta energy: -1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -49.265429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.265429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.265429 (E_RNA) where: Base-Base interactions energy: -15.543 where: short stacking energy: -15.543 Base-Backbone interact. energy: -0.004 local terms energy: -33.717761 where: bonds (distance) C4'-P energy: -8.152 bonds (distance) P-C4' energy: -10.138 flat angles C4'-P-C4' energy: -7.474 flat angles P-C4'-P energy: -3.902 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: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -115.219452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.219452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.219452 (E_RNA) where: Base-Base interactions energy: -76.882 where: short stacking energy: -30.956 Base-Backbone interact. energy: -0.784 local terms energy: -37.553627 where: bonds (distance) C4'-P energy: -10.417 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -7.724 flat angles P-C4'-P energy: -4.857 tors. eta vs tors. theta energy: -5.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -98.671370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.671370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.671370 (E_RNA) where: Base-Base interactions energy: -57.672 where: short stacking energy: -28.933 Base-Backbone interact. energy: -0.051 local terms energy: -40.948526 where: bonds (distance) C4'-P energy: -7.797 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -6.829 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -7.704 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: 90 Temperature: 1.000000 Total energy: -101.561319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.561319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.561319 (E_RNA) where: Base-Base interactions energy: -59.655 where: short stacking energy: -31.526 Base-Backbone interact. energy: -0.003 local terms energy: -41.903692 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -9.300 flat angles C4'-P-C4' energy: -9.358 flat angles P-C4'-P energy: -6.270 tors. eta vs tors. theta energy: -6.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -85.646252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.646252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.646252 (E_RNA) where: Base-Base interactions energy: -47.048 where: short stacking energy: -20.028 Base-Backbone interact. energy: -0.017 local terms energy: -38.580882 where: bonds (distance) C4'-P energy: -8.231 bonds (distance) P-C4' energy: -10.905 flat angles C4'-P-C4' energy: -7.993 flat angles P-C4'-P energy: -6.197 tors. eta vs tors. theta energy: -5.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -61.810616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.810616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.810616 (E_RNA) where: Base-Base interactions energy: -29.571 where: short stacking energy: -24.231 Base-Backbone interact. energy: -0.902 local terms energy: -31.337193 where: bonds (distance) C4'-P energy: -7.371 bonds (distance) P-C4' energy: -8.561 flat angles C4'-P-C4' energy: -5.550 flat angles P-C4'-P energy: -5.407 tors. eta vs tors. theta energy: -4.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -55.105523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.105523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.105523 (E_RNA) where: Base-Base interactions energy: -18.872 where: short stacking energy: -18.872 Base-Backbone interact. energy: -0.004 local terms energy: -36.228827 where: bonds (distance) C4'-P energy: -9.030 bonds (distance) P-C4' energy: -8.972 flat angles C4'-P-C4' energy: -6.983 flat angles P-C4'-P energy: -4.048 tors. eta vs tors. theta energy: -7.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -66.667468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.667468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.667468 (E_RNA) where: Base-Base interactions energy: -28.393 where: short stacking energy: -26.925 Base-Backbone interact. energy: 0.794 local terms energy: -39.068142 where: bonds (distance) C4'-P energy: -7.569 bonds (distance) P-C4' energy: -9.806 flat angles C4'-P-C4' energy: -7.780 flat angles P-C4'-P energy: -7.351 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: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -51.998486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.998486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.998486 (E_RNA) where: Base-Base interactions energy: -21.616 where: short stacking energy: -17.444 Base-Backbone interact. energy: 0.368 local terms energy: -30.750131 where: bonds (distance) C4'-P energy: -9.050 bonds (distance) P-C4' energy: -9.840 flat angles C4'-P-C4' energy: -4.547 flat angles P-C4'-P energy: -4.183 tors. eta vs tors. theta energy: -3.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -54.772611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.772611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.772611 (E_RNA) where: Base-Base interactions energy: -26.118 where: short stacking energy: -14.941 Base-Backbone interact. energy: -0.526 local terms energy: -28.128552 where: bonds (distance) C4'-P energy: -7.126 bonds (distance) P-C4' energy: -9.528 flat angles C4'-P-C4' energy: -4.999 flat angles P-C4'-P energy: -7.677 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: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -48.338173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.338173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.338173 (E_RNA) where: Base-Base interactions energy: -13.473 where: short stacking energy: -13.473 Base-Backbone interact. energy: -0.000 local terms energy: -34.864970 where: bonds (distance) C4'-P energy: -7.300 bonds (distance) P-C4' energy: -8.570 flat angles C4'-P-C4' energy: -6.270 flat angles P-C4'-P energy: -5.695 tors. eta vs tors. theta energy: -7.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -114.557115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.557115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.557115 (E_RNA) where: Base-Base interactions energy: -76.295 where: short stacking energy: -29.457 Base-Backbone interact. energy: -0.174 local terms energy: -38.087682 where: bonds (distance) C4'-P energy: -7.577 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -7.298 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -4.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -99.417722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.417722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.417722 (E_RNA) where: Base-Base interactions energy: -60.775 where: short stacking energy: -34.129 Base-Backbone interact. energy: -0.003 local terms energy: -38.639205 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -8.568 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -6.220 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: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -95.204965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.204965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.204965 (E_RNA) where: Base-Base interactions energy: -59.451 where: short stacking energy: -35.016 Base-Backbone interact. energy: -0.002 local terms energy: -35.752586 where: bonds (distance) C4'-P energy: -5.230 bonds (distance) P-C4' energy: -9.300 flat angles C4'-P-C4' energy: -7.629 flat angles P-C4'-P energy: -6.050 tors. eta vs tors. theta energy: -7.544 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: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -90.255929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.255929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.255929 (E_RNA) where: Base-Base interactions energy: -55.354 where: short stacking energy: -24.113 Base-Backbone interact. energy: -0.058 local terms energy: -34.844063 where: bonds (distance) C4'-P energy: -9.611 bonds (distance) P-C4' energy: -6.541 flat angles C4'-P-C4' energy: -10.308 flat angles P-C4'-P energy: -4.586 tors. eta vs tors. theta energy: -3.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -60.000417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.000417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.000417 (E_RNA) where: Base-Base interactions energy: -28.629 where: short stacking energy: -28.629 Base-Backbone interact. energy: -0.001 local terms energy: -31.370190 where: bonds (distance) C4'-P energy: -8.625 bonds (distance) P-C4' energy: -5.346 flat angles C4'-P-C4' energy: -7.527 flat angles P-C4'-P energy: -1.024 tors. eta vs tors. theta energy: -8.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -60.102863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.102863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.102863 (E_RNA) where: Base-Base interactions energy: -23.679 where: short stacking energy: -23.679 Base-Backbone interact. energy: -0.001 local terms energy: -36.422489 where: bonds (distance) C4'-P energy: -6.386 bonds (distance) P-C4' energy: -7.685 flat angles C4'-P-C4' energy: -9.726 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -4.600 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: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -60.328163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.328163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.328163 (E_RNA) where: Base-Base interactions energy: -28.036 where: short stacking energy: -8.780 Base-Backbone interact. energy: -0.003 local terms energy: -32.288886 where: bonds (distance) C4'-P energy: -8.103 bonds (distance) P-C4' energy: -8.513 flat angles C4'-P-C4' energy: -7.576 flat angles P-C4'-P energy: -6.389 tors. eta vs tors. theta energy: -1.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -54.714401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.714401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.714401 (E_RNA) where: Base-Base interactions energy: -20.763 where: short stacking energy: -19.813 Base-Backbone interact. energy: -0.001 local terms energy: -33.950817 where: bonds (distance) C4'-P energy: -8.062 bonds (distance) P-C4' energy: -10.436 flat angles C4'-P-C4' energy: -6.139 flat angles P-C4'-P energy: -4.925 tors. eta vs tors. theta energy: -4.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -58.569972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.569972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.569972 (E_RNA) where: Base-Base interactions energy: -22.135 where: short stacking energy: -22.135 Base-Backbone interact. energy: -0.000 local terms energy: -36.434947 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -7.741 flat angles C4'-P-C4' energy: -10.554 flat angles P-C4'-P energy: -4.704 tors. eta vs tors. theta energy: -6.311 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: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -61.089068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.089068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.089068 (E_RNA) where: Base-Base interactions energy: -30.683 where: short stacking energy: -17.452 Base-Backbone interact. energy: -0.047 local terms energy: -30.359008 where: bonds (distance) C4'-P energy: -8.943 bonds (distance) P-C4' energy: -9.190 flat angles C4'-P-C4' energy: -6.039 flat angles P-C4'-P energy: -4.434 tors. eta vs tors. theta energy: -1.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -110.197860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.197860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.197860 (E_RNA) where: Base-Base interactions energy: -75.503 where: short stacking energy: -24.697 Base-Backbone interact. energy: -0.149 local terms energy: -34.546031 where: bonds (distance) C4'-P energy: -8.679 bonds (distance) P-C4' energy: -9.144 flat angles C4'-P-C4' energy: -8.677 flat angles P-C4'-P energy: -4.995 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: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -94.208711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.208711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.208711 (E_RNA) where: Base-Base interactions energy: -52.051 where: short stacking energy: -26.678 Base-Backbone interact. energy: -0.119 local terms energy: -42.038989 where: bonds (distance) C4'-P energy: -8.724 bonds (distance) P-C4' energy: -11.603 flat angles C4'-P-C4' energy: -7.518 flat angles P-C4'-P energy: -5.840 tors. eta vs tors. theta energy: -8.354 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: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -94.216775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.216775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.216775 (E_RNA) where: Base-Base interactions energy: -55.029 where: short stacking energy: -28.529 Base-Backbone interact. energy: -0.228 local terms energy: -38.959366 where: bonds (distance) C4'-P energy: -9.101 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -7.087 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -6.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -93.932574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.932574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.932574 (E_RNA) where: Base-Base interactions energy: -53.903 where: short stacking energy: -27.849 Base-Backbone interact. energy: -0.165 local terms energy: -39.865241 where: bonds (distance) C4'-P energy: -8.388 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -9.559 flat angles P-C4'-P energy: -6.744 tors. eta vs tors. theta energy: -6.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -63.694255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.694255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.694255 (E_RNA) where: Base-Base interactions energy: -22.131 where: short stacking energy: -22.028 Base-Backbone interact. energy: -0.009 local terms energy: -41.554202 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -10.386 flat angles C4'-P-C4' energy: -7.948 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -6.090 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: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -57.946935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.946935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.946935 (E_RNA) where: Base-Base interactions energy: -24.918 where: short stacking energy: -20.631 Base-Backbone interact. energy: -0.052 local terms energy: -32.976903 where: bonds (distance) C4'-P energy: -10.144 bonds (distance) P-C4' energy: -7.889 flat angles C4'-P-C4' energy: -4.468 flat angles P-C4'-P energy: -3.361 tors. eta vs tors. theta energy: -7.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -52.703265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.703265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.703265 (E_RNA) where: Base-Base interactions energy: -22.168 where: short stacking energy: -22.168 Base-Backbone interact. energy: -0.028 local terms energy: -30.507064 where: bonds (distance) C4'-P energy: -7.966 bonds (distance) P-C4' energy: -5.621 flat angles C4'-P-C4' energy: -5.584 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: -5.611 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: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -54.542617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.542617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.542617 (E_RNA) where: Base-Base interactions energy: -23.468 where: short stacking energy: -19.316 Base-Backbone interact. energy: 0.509 local terms energy: -31.583802 where: bonds (distance) C4'-P energy: -7.511 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -7.837 flat angles P-C4'-P energy: -3.528 tors. eta vs tors. theta energy: -2.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -50.215768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.215768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.215768 (E_RNA) where: Base-Base interactions energy: -25.467 where: short stacking energy: -15.412 Base-Backbone interact. energy: -0.081 local terms energy: -24.668441 where: bonds (distance) C4'-P energy: -6.342 bonds (distance) P-C4' energy: -5.019 flat angles C4'-P-C4' energy: -10.470 flat angles P-C4'-P energy: -1.778 tors. eta vs tors. theta energy: -1.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -49.802590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.802590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.802590 (E_RNA) where: Base-Base interactions energy: -15.831 where: short stacking energy: -15.831 Base-Backbone interact. energy: -0.009 local terms energy: -33.963074 where: bonds (distance) C4'-P energy: -5.826 bonds (distance) P-C4' energy: -8.616 flat angles C4'-P-C4' energy: -9.336 flat angles P-C4'-P energy: -6.376 tors. eta vs tors. theta energy: -3.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -106.880598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.880598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.880598 (E_RNA) where: Base-Base interactions energy: -72.241 where: short stacking energy: -23.160 Base-Backbone interact. energy: -0.129 local terms energy: -34.510658 where: bonds (distance) C4'-P energy: -9.150 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -7.513 flat angles P-C4'-P energy: -6.269 tors. eta vs tors. theta energy: -3.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -100.427106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.427106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.427106 (E_RNA) where: Base-Base interactions energy: -67.598 where: short stacking energy: -32.369 Base-Backbone interact. energy: -0.083 local terms energy: -32.745783 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -7.611 flat angles P-C4'-P energy: -2.686 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: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -95.543442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.543442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.543442 (E_RNA) where: Base-Base interactions energy: -56.920 where: short stacking energy: -27.059 Base-Backbone interact. energy: -0.000 local terms energy: -38.623355 where: bonds (distance) C4'-P energy: -8.517 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -7.684 flat angles P-C4'-P energy: -4.687 tors. eta vs tors. theta energy: -7.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -93.047531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.047531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.047531 (E_RNA) where: Base-Base interactions energy: -52.358 where: short stacking energy: -28.192 Base-Backbone interact. energy: -0.054 local terms energy: -40.635014 where: bonds (distance) C4'-P energy: -9.412 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -8.726 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -5.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -64.383269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.383269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.383269 (E_RNA) where: Base-Base interactions energy: -29.585 where: short stacking energy: -29.585 Base-Backbone interact. energy: -0.105 local terms energy: -34.693040 where: bonds (distance) C4'-P energy: -4.455 bonds (distance) P-C4' energy: -7.650 flat angles C4'-P-C4' energy: -7.181 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -7.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -65.161671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.161671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.161671 (E_RNA) where: Base-Base interactions energy: -24.416 where: short stacking energy: -24.416 Base-Backbone interact. energy: -0.023 local terms energy: -40.723002 where: bonds (distance) C4'-P energy: -9.097 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -4.333 flat angles P-C4'-P energy: -6.504 tors. eta vs tors. theta energy: -9.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -57.643984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.643984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.643984 (E_RNA) where: Base-Base interactions energy: -21.335 where: short stacking energy: -19.858 Base-Backbone interact. energy: -0.006 local terms energy: -36.303155 where: bonds (distance) C4'-P energy: -4.717 bonds (distance) P-C4' energy: -10.293 flat angles C4'-P-C4' energy: -8.157 flat angles P-C4'-P energy: -5.334 tors. eta vs tors. theta energy: -7.801 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: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -49.882151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.882151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.882151 (E_RNA) where: Base-Base interactions energy: -18.523 where: short stacking energy: -18.523 Base-Backbone interact. energy: -0.115 local terms energy: -31.243457 where: bonds (distance) C4'-P energy: -5.723 bonds (distance) P-C4' energy: -8.519 flat angles C4'-P-C4' energy: -9.084 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: 0.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -50.435686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.435686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.435686 (E_RNA) where: Base-Base interactions energy: -15.706 where: short stacking energy: -15.452 Base-Backbone interact. energy: -0.099 local terms energy: -34.630171 where: bonds (distance) C4'-P energy: -10.492 bonds (distance) P-C4' energy: -7.804 flat angles C4'-P-C4' energy: -9.834 flat angles P-C4'-P energy: -4.874 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: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -49.330201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.330201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.330201 (E_RNA) where: Base-Base interactions energy: -17.725 where: short stacking energy: -17.725 Base-Backbone interact. energy: -0.100 local terms energy: -31.505619 where: bonds (distance) C4'-P energy: -7.548 bonds (distance) P-C4' energy: -6.405 flat angles C4'-P-C4' energy: -6.796 flat angles P-C4'-P energy: -5.844 tors. eta vs tors. theta energy: -4.912 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: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -104.533050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.533050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.533050 (E_RNA) where: Base-Base interactions energy: -64.325 where: short stacking energy: -30.918 Base-Backbone interact. energy: -0.170 local terms energy: -40.038652 where: bonds (distance) C4'-P energy: -9.486 bonds (distance) P-C4' energy: -10.359 flat angles C4'-P-C4' energy: -10.247 flat angles P-C4'-P energy: -4.725 tors. eta vs tors. theta energy: -5.222 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: 94 Temperature: 0.950000 Total energy: -104.754441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.754441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.754441 (E_RNA) where: Base-Base interactions energy: -68.878 where: short stacking energy: -30.558 Base-Backbone interact. energy: -0.342 local terms energy: -35.534321 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -8.715 flat angles P-C4'-P energy: -3.988 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: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -104.958807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.958807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.958807 (E_RNA) where: Base-Base interactions energy: -58.673 where: short stacking energy: -33.257 Base-Backbone interact. energy: 0.714 local terms energy: -46.999578 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -11.075 flat angles C4'-P-C4' energy: -9.932 flat angles P-C4'-P energy: -6.438 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: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -89.702179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.702179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.702179 (E_RNA) where: Base-Base interactions energy: -56.158 where: short stacking energy: -26.581 Base-Backbone interact. energy: -0.002 local terms energy: -33.542667 where: bonds (distance) C4'-P energy: -5.428 bonds (distance) P-C4' energy: -9.270 flat angles C4'-P-C4' energy: -8.961 flat angles P-C4'-P energy: -3.399 tors. eta vs tors. theta energy: -6.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -57.794422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.794422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.794422 (E_RNA) where: Base-Base interactions energy: -24.766 where: short stacking energy: -22.798 Base-Backbone interact. energy: -0.105 local terms energy: -32.923122 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -9.215 flat angles C4'-P-C4' energy: -3.651 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -2.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -61.102793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.102793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.102793 (E_RNA) where: Base-Base interactions energy: -34.101 where: short stacking energy: -18.622 Base-Backbone interact. energy: -0.197 local terms energy: -26.805551 where: bonds (distance) C4'-P energy: -10.624 bonds (distance) P-C4' energy: -7.752 flat angles C4'-P-C4' energy: -2.543 flat angles P-C4'-P energy: -4.396 tors. eta vs tors. theta energy: -1.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -66.448472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.448472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.448472 (E_RNA) where: Base-Base interactions energy: -28.493 where: short stacking energy: -27.693 Base-Backbone interact. energy: -0.000 local terms energy: -37.955093 where: bonds (distance) C4'-P energy: -8.074 bonds (distance) P-C4' energy: -9.056 flat angles C4'-P-C4' energy: -8.427 flat angles P-C4'-P energy: -3.921 tors. eta vs tors. theta energy: -8.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -53.348564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.348564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.348564 (E_RNA) where: Base-Base interactions energy: -23.890 where: short stacking energy: -23.890 Base-Backbone interact. energy: -0.001 local terms energy: -29.457561 where: bonds (distance) C4'-P energy: -7.850 bonds (distance) P-C4' energy: -6.791 flat angles C4'-P-C4' energy: -7.969 flat angles P-C4'-P energy: -4.621 tors. eta vs tors. theta energy: -2.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -47.403616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.403616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.403616 (E_RNA) where: Base-Base interactions energy: -20.633 where: short stacking energy: -19.964 Base-Backbone interact. energy: -0.037 local terms energy: -26.734465 where: bonds (distance) C4'-P energy: -7.312 bonds (distance) P-C4' energy: -8.957 flat angles C4'-P-C4' energy: -2.951 flat angles P-C4'-P energy: -3.885 tors. eta vs tors. theta energy: -3.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -51.407833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.407833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.407833 (E_RNA) where: Base-Base interactions energy: -18.095 where: short stacking energy: -14.418 Base-Backbone interact. energy: -0.009 local terms energy: -33.303376 where: bonds (distance) C4'-P energy: -8.268 bonds (distance) P-C4' energy: -9.972 flat angles C4'-P-C4' energy: -7.252 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: -0.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -107.228959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.228959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.228959 (E_RNA) where: Base-Base interactions energy: -67.744 where: short stacking energy: -25.067 Base-Backbone interact. energy: -0.031 local terms energy: -39.454145 where: bonds (distance) C4'-P energy: -6.824 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -10.015 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -4.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -91.995295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.995295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.995295 (E_RNA) where: Base-Base interactions energy: -54.433 where: short stacking energy: -29.981 Base-Backbone interact. energy: -0.854 local terms energy: -36.707795 where: bonds (distance) C4'-P energy: -8.213 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -10.722 flat angles P-C4'-P energy: -3.538 tors. eta vs tors. theta energy: -3.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -102.721334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.721334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.721334 (E_RNA) where: Base-Base interactions energy: -61.369 where: short stacking energy: -32.332 Base-Backbone interact. energy: -0.002 local terms energy: -41.350346 where: bonds (distance) C4'-P energy: -10.363 bonds (distance) P-C4' energy: -8.495 flat angles C4'-P-C4' energy: -8.872 flat angles P-C4'-P energy: -4.847 tors. eta vs tors. theta energy: -8.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -94.841122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.841122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.841122 (E_RNA) where: Base-Base interactions energy: -55.966 where: short stacking energy: -25.096 Base-Backbone interact. energy: -0.001 local terms energy: -38.873445 where: bonds (distance) C4'-P energy: -8.410 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -7.059 flat angles P-C4'-P energy: -5.185 tors. eta vs tors. theta energy: -11.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -69.125515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.125515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.125515 (E_RNA) where: Base-Base interactions energy: -29.420 where: short stacking energy: -29.420 Base-Backbone interact. energy: -0.004 local terms energy: -39.702164 where: bonds (distance) C4'-P energy: -8.439 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -7.192 flat angles P-C4'-P energy: -3.927 tors. eta vs tors. theta energy: -12.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -61.786396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.786396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.786396 (E_RNA) where: Base-Base interactions energy: -30.535 where: short stacking energy: -21.508 Base-Backbone interact. energy: -0.019 local terms energy: -31.232605 where: bonds (distance) C4'-P energy: -6.206 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -8.012 flat angles P-C4'-P energy: -3.131 tors. eta vs tors. theta energy: -3.271 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: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -52.150718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.150718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.150718 (E_RNA) where: Base-Base interactions energy: -22.585 where: short stacking energy: -20.470 Base-Backbone interact. energy: -0.861 local terms energy: -28.705329 where: bonds (distance) C4'-P energy: -6.244 bonds (distance) P-C4' energy: -9.337 flat angles C4'-P-C4' energy: -7.920 flat angles P-C4'-P energy: -2.708 tors. eta vs tors. theta energy: -2.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -59.405826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.405826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.405826 (E_RNA) where: Base-Base interactions energy: -32.184 where: short stacking energy: -17.811 Base-Backbone interact. energy: -0.342 local terms energy: -26.879720 where: bonds (distance) C4'-P energy: -6.935 bonds (distance) P-C4' energy: -5.715 flat angles C4'-P-C4' energy: -8.829 flat angles P-C4'-P energy: -1.482 tors. eta vs tors. theta energy: -3.919 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: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -51.593344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.593344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.593344 (E_RNA) where: Base-Base interactions energy: -22.312 where: short stacking energy: -22.312 Base-Backbone interact. energy: -0.093 local terms energy: -29.188433 where: bonds (distance) C4'-P energy: -9.663 bonds (distance) P-C4' energy: -2.583 flat angles C4'-P-C4' energy: -8.105 flat angles P-C4'-P energy: -5.924 tors. eta vs tors. theta energy: -2.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -50.219612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.219612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.219612 (E_RNA) where: Base-Base interactions energy: -20.145 where: short stacking energy: -20.145 Base-Backbone interact. energy: -0.001 local terms energy: -30.073211 where: bonds (distance) C4'-P energy: -8.649 bonds (distance) P-C4' energy: -10.004 flat angles C4'-P-C4' energy: -6.663 flat angles P-C4'-P energy: -2.492 tors. eta vs tors. theta energy: -2.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -113.387573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.387573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.387573 (E_RNA) where: Base-Base interactions energy: -78.762 where: short stacking energy: -29.056 Base-Backbone interact. energy: -0.447 local terms energy: -34.178545 where: bonds (distance) C4'-P energy: -8.277 bonds (distance) P-C4' energy: -9.298 flat angles C4'-P-C4' energy: -7.219 flat angles P-C4'-P energy: -4.315 tors. eta vs tors. theta energy: -5.070 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: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -100.258450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.258450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.258450 (E_RNA) where: Base-Base interactions energy: -61.958 where: short stacking energy: -29.239 Base-Backbone interact. energy: -0.001 local terms energy: -38.299332 where: bonds (distance) C4'-P energy: -10.061 bonds (distance) P-C4' energy: -8.365 flat angles C4'-P-C4' energy: -8.527 flat angles P-C4'-P energy: -5.240 tors. eta vs tors. theta energy: -6.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -99.339101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.339101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.339101 (E_RNA) where: Base-Base interactions energy: -59.262 where: short stacking energy: -34.074 Base-Backbone interact. energy: -0.000 local terms energy: -40.077433 where: bonds (distance) C4'-P energy: -8.198 bonds (distance) P-C4' energy: -10.070 flat angles C4'-P-C4' energy: -3.357 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -10.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -92.901846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.901846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.901846 (E_RNA) where: Base-Base interactions energy: -55.000 where: short stacking energy: -28.024 Base-Backbone interact. energy: -0.018 local terms energy: -37.883487 where: bonds (distance) C4'-P energy: -7.222 bonds (distance) P-C4' energy: -10.243 flat angles C4'-P-C4' energy: -10.372 flat angles P-C4'-P energy: -6.310 tors. eta vs tors. theta energy: -3.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -63.397799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.397799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.397799 (E_RNA) where: Base-Base interactions energy: -28.975 where: short stacking energy: -16.172 Base-Backbone interact. energy: -0.049 local terms energy: -34.373934 where: bonds (distance) C4'-P energy: -8.128 bonds (distance) P-C4' energy: -7.611 flat angles C4'-P-C4' energy: -8.695 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: -3.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -64.711487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.711487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.711487 (E_RNA) where: Base-Base interactions energy: -33.973 where: short stacking energy: -25.878 Base-Backbone interact. energy: -0.482 local terms energy: -30.256376 where: bonds (distance) C4'-P energy: -1.509 bonds (distance) P-C4' energy: -5.775 flat angles C4'-P-C4' energy: -9.913 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -6.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -54.328730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.328730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.328730 (E_RNA) where: Base-Base interactions energy: -18.780 where: short stacking energy: -17.348 Base-Backbone interact. energy: -0.745 local terms energy: -34.803929 where: bonds (distance) C4'-P energy: -9.265 bonds (distance) P-C4' energy: -9.965 flat angles C4'-P-C4' energy: -5.624 flat angles P-C4'-P energy: -5.609 tors. eta vs tors. theta energy: -4.340 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: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -56.040852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.040852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.040852 (E_RNA) where: Base-Base interactions energy: -20.647 where: short stacking energy: -19.464 Base-Backbone interact. energy: -0.172 local terms energy: -35.221372 where: bonds (distance) C4'-P energy: -9.366 bonds (distance) P-C4' energy: -8.743 flat angles C4'-P-C4' energy: -9.402 flat angles P-C4'-P energy: -4.769 tors. eta vs tors. theta energy: -2.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -52.269160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.269160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.269160 (E_RNA) where: Base-Base interactions energy: -21.771 where: short stacking energy: -21.771 Base-Backbone interact. energy: -0.054 local terms energy: -30.444578 where: bonds (distance) C4'-P energy: -3.056 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -6.599 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -3.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -42.473691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.473691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.473691 (E_RNA) where: Base-Base interactions energy: -18.895 where: short stacking energy: -18.600 Base-Backbone interact. energy: 0.366 local terms energy: -23.944806 where: bonds (distance) C4'-P energy: -4.746 bonds (distance) P-C4' energy: -7.576 flat angles C4'-P-C4' energy: -6.873 flat angles P-C4'-P energy: -2.739 tors. eta vs tors. theta energy: -2.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -112.221717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.221717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.221717 (E_RNA) where: Base-Base interactions energy: -74.824 where: short stacking energy: -27.587 Base-Backbone interact. energy: -1.166 local terms energy: -36.230859 where: bonds (distance) C4'-P energy: -9.531 bonds (distance) P-C4' energy: -9.309 flat angles C4'-P-C4' energy: -6.368 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: -4.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -91.152867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.152867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.152867 (E_RNA) where: Base-Base interactions energy: -58.930 where: short stacking energy: -19.565 Base-Backbone interact. energy: -0.343 local terms energy: -31.879826 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -9.936 flat angles C4'-P-C4' energy: -5.282 flat angles P-C4'-P energy: -2.620 tors. eta vs tors. theta energy: -3.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -99.001108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.001108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.001108 (E_RNA) where: Base-Base interactions energy: -68.053 where: short stacking energy: -34.756 Base-Backbone interact. energy: -0.022 local terms energy: -30.926558 where: bonds (distance) C4'-P energy: -8.934 bonds (distance) P-C4' energy: -7.293 flat angles C4'-P-C4' energy: -4.801 flat angles P-C4'-P energy: -5.302 tors. eta vs tors. theta energy: -4.596 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: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -89.093815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.093815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.093815 (E_RNA) where: Base-Base interactions energy: -63.250 where: short stacking energy: -31.271 Base-Backbone interact. energy: -0.442 local terms energy: -25.401652 where: bonds (distance) C4'-P energy: -1.873 bonds (distance) P-C4' energy: -5.110 flat angles C4'-P-C4' energy: -8.172 flat angles P-C4'-P energy: -5.430 tors. eta vs tors. theta energy: -4.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -63.432442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.432442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.432442 (E_RNA) where: Base-Base interactions energy: -27.560 where: short stacking energy: -27.560 Base-Backbone interact. energy: -0.001 local terms energy: -35.871919 where: bonds (distance) C4'-P energy: -6.961 bonds (distance) P-C4' energy: -10.884 flat angles C4'-P-C4' energy: -6.155 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -4.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -59.924504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.924504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.924504 (E_RNA) where: Base-Base interactions energy: -21.568 where: short stacking energy: -21.568 Base-Backbone interact. energy: -0.003 local terms energy: -38.353824 where: bonds (distance) C4'-P energy: -9.655 bonds (distance) P-C4' energy: -9.500 flat angles C4'-P-C4' energy: -8.634 flat angles P-C4'-P energy: -5.757 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: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -57.025849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.025849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.025849 (E_RNA) where: Base-Base interactions energy: -30.626 where: short stacking energy: -11.962 Base-Backbone interact. energy: -0.001 local terms energy: -26.399540 where: bonds (distance) C4'-P energy: -7.756 bonds (distance) P-C4' energy: -8.006 flat angles C4'-P-C4' energy: -9.035 flat angles P-C4'-P energy: -3.105 tors. eta vs tors. theta energy: 1.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -63.301299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.301299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.301299 (E_RNA) where: Base-Base interactions energy: -33.145 where: short stacking energy: -26.701 Base-Backbone interact. energy: -0.078 local terms energy: -30.078546 where: bonds (distance) C4'-P energy: -6.836 bonds (distance) P-C4' energy: -9.267 flat angles C4'-P-C4' energy: -6.102 flat angles P-C4'-P energy: -2.171 tors. eta vs tors. theta energy: -5.703 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: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -55.640472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.640472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.640472 (E_RNA) where: Base-Base interactions energy: -25.570 where: short stacking energy: -25.570 Base-Backbone interact. energy: -0.000 local terms energy: -30.069764 where: bonds (distance) C4'-P energy: -6.957 bonds (distance) P-C4' energy: -6.414 flat angles C4'-P-C4' energy: -8.824 flat angles P-C4'-P energy: -1.987 tors. eta vs tors. theta energy: -5.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -53.898064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.898064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.898064 (E_RNA) where: Base-Base interactions energy: -18.271 where: short stacking energy: -18.271 Base-Backbone interact. energy: -0.049 local terms energy: -35.578414 where: bonds (distance) C4'-P energy: -9.092 bonds (distance) P-C4' energy: -9.411 flat angles C4'-P-C4' energy: -6.210 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -3.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -97.535455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.535455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.535455 (E_RNA) where: Base-Base interactions energy: -55.821 where: short stacking energy: -29.173 Base-Backbone interact. energy: -0.022 local terms energy: -41.691867 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -10.327 flat angles C4'-P-C4' energy: -10.423 flat angles P-C4'-P energy: -5.413 tors. eta vs tors. theta energy: -6.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -100.786576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.786576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.786576 (E_RNA) where: Base-Base interactions energy: -62.857 where: short stacking energy: -31.511 Base-Backbone interact. energy: -0.523 local terms energy: -37.406072 where: bonds (distance) C4'-P energy: -8.728 bonds (distance) P-C4' energy: -8.442 flat angles C4'-P-C4' energy: -9.020 flat angles P-C4'-P energy: -4.254 tors. eta vs tors. theta energy: -6.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -86.537812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.537812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.537812 (E_RNA) where: Base-Base interactions energy: -49.869 where: short stacking energy: -25.834 Base-Backbone interact. energy: 1.084 local terms energy: -37.753399 where: bonds (distance) C4'-P energy: -8.343 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -9.254 flat angles P-C4'-P energy: -5.105 tors. eta vs tors. theta energy: -3.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -100.020274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.020274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.020274 (E_RNA) where: Base-Base interactions energy: -60.886 where: short stacking energy: -30.086 Base-Backbone interact. energy: -1.056 local terms energy: -38.078974 where: bonds (distance) C4'-P energy: -5.698 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -7.231 flat angles P-C4'-P energy: -6.386 tors. eta vs tors. theta energy: -8.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -63.534852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.534852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.534852 (E_RNA) where: Base-Base interactions energy: -23.400 where: short stacking energy: -23.400 Base-Backbone interact. energy: -0.001 local terms energy: -40.134429 where: bonds (distance) C4'-P energy: -8.472 bonds (distance) P-C4' energy: -10.131 flat angles C4'-P-C4' energy: -10.619 flat angles P-C4'-P energy: -5.751 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: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -59.206052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.206052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.206052 (E_RNA) where: Base-Base interactions energy: -23.070 where: short stacking energy: -23.070 Base-Backbone interact. energy: -0.002 local terms energy: -36.134586 where: bonds (distance) C4'-P energy: -4.923 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -9.445 flat angles P-C4'-P energy: -6.970 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: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -56.048502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.048502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.048502 (E_RNA) where: Base-Base interactions energy: -35.781 where: short stacking energy: -17.055 Base-Backbone interact. energy: -0.105 local terms energy: -20.162439 where: bonds (distance) C4'-P energy: -6.612 bonds (distance) P-C4' energy: -9.478 flat angles C4'-P-C4' energy: -5.815 flat angles P-C4'-P energy: 0.580 tors. eta vs tors. theta energy: 1.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -55.675278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.675278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.675278 (E_RNA) where: Base-Base interactions energy: -20.016 where: short stacking energy: -20.016 Base-Backbone interact. energy: -0.064 local terms energy: -35.595470 where: bonds (distance) C4'-P energy: -8.650 bonds (distance) P-C4' energy: -7.597 flat angles C4'-P-C4' energy: -8.346 flat angles P-C4'-P energy: -6.756 tors. eta vs tors. theta energy: -4.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -45.539224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.539224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.539224 (E_RNA) where: Base-Base interactions energy: -14.920 where: short stacking energy: -12.415 Base-Backbone interact. energy: -0.103 local terms energy: -30.516918 where: bonds (distance) C4'-P energy: -7.098 bonds (distance) P-C4' energy: -10.197 flat angles C4'-P-C4' energy: -8.701 flat angles P-C4'-P energy: -5.062 tors. eta vs tors. theta energy: 0.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -73.200292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.200292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.200292 (E_RNA) where: Base-Base interactions energy: -36.721 where: short stacking energy: -13.930 Base-Backbone interact. energy: -0.010 local terms energy: -36.469262 where: bonds (distance) C4'-P energy: -7.578 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -7.967 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: -3.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -98.712809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.712809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.712809 (E_RNA) where: Base-Base interactions energy: -55.745 where: short stacking energy: -27.050 Base-Backbone interact. energy: -0.232 local terms energy: -42.735591 where: bonds (distance) C4'-P energy: -7.701 bonds (distance) P-C4' energy: -10.433 flat angles C4'-P-C4' energy: -9.616 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -8.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -91.482583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.482583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.482583 (E_RNA) where: Base-Base interactions energy: -53.615 where: short stacking energy: -27.993 Base-Backbone interact. energy: -0.107 local terms energy: -37.760958 where: bonds (distance) C4'-P energy: -7.234 bonds (distance) P-C4' energy: -10.355 flat angles C4'-P-C4' energy: -10.654 flat angles P-C4'-P energy: -2.723 tors. eta vs tors. theta energy: -6.794 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: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -74.671021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.671021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.671021 (E_RNA) where: Base-Base interactions energy: -32.368 where: short stacking energy: -31.695 Base-Backbone interact. energy: -0.051 local terms energy: -42.252156 where: bonds (distance) C4'-P energy: -8.989 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -9.832 flat angles P-C4'-P energy: -4.700 tors. eta vs tors. theta energy: -7.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -100.528975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.528975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.528975 (E_RNA) where: Base-Base interactions energy: -55.422 where: short stacking energy: -31.456 Base-Backbone interact. energy: -0.007 local terms energy: -45.100659 where: bonds (distance) C4'-P energy: -8.132 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -10.192 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -9.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -64.852974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.852974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.852974 (E_RNA) where: Base-Base interactions energy: -28.390 where: short stacking energy: -25.166 Base-Backbone interact. energy: -0.050 local terms energy: -36.413018 where: bonds (distance) C4'-P energy: -8.257 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -7.898 flat angles P-C4'-P energy: -7.638 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: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -53.975804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.975804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.975804 (E_RNA) where: Base-Base interactions energy: -23.439 where: short stacking energy: -23.439 Base-Backbone interact. energy: -0.008 local terms energy: -30.528297 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -9.619 flat angles C4'-P-C4' energy: -7.384 flat angles P-C4'-P energy: -3.140 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: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -53.750490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.750490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.750490 (E_RNA) where: Base-Base interactions energy: -24.432 where: short stacking energy: -24.432 Base-Backbone interact. energy: -0.101 local terms energy: -29.217905 where: bonds (distance) C4'-P energy: -5.776 bonds (distance) P-C4' energy: -9.379 flat angles C4'-P-C4' energy: -10.170 flat angles P-C4'-P energy: 0.702 tors. eta vs tors. theta energy: -4.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -57.012723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.012723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.012723 (E_RNA) where: Base-Base interactions energy: -15.651 where: short stacking energy: -15.651 Base-Backbone interact. energy: -0.113 local terms energy: -41.248439 where: bonds (distance) C4'-P energy: -8.862 bonds (distance) P-C4' energy: -10.630 flat angles C4'-P-C4' energy: -9.654 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: -4.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -45.740756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.740756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.740756 (E_RNA) where: Base-Base interactions energy: -14.656 where: short stacking energy: -14.656 Base-Backbone interact. energy: -0.058 local terms energy: -31.026546 where: bonds (distance) C4'-P energy: -9.324 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -8.595 flat angles P-C4'-P energy: -3.492 tors. eta vs tors. theta energy: 0.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -45.070236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.070236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.070236 (E_RNA) where: Base-Base interactions energy: -14.623 where: short stacking energy: -13.818 Base-Backbone interact. energy: -0.348 local terms energy: -30.099597 where: bonds (distance) C4'-P energy: -7.068 bonds (distance) P-C4' energy: -7.650 flat angles C4'-P-C4' energy: -6.565 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -2.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -98.231447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.231447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.231447 (E_RNA) where: Base-Base interactions energy: -57.750 where: short stacking energy: -27.920 Base-Backbone interact. energy: -0.309 local terms energy: -40.172808 where: bonds (distance) C4'-P energy: -8.446 bonds (distance) P-C4' energy: -8.809 flat angles C4'-P-C4' energy: -10.045 flat angles P-C4'-P energy: -5.058 tors. eta vs tors. theta energy: -7.816 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: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -96.514535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.514535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.514535 (E_RNA) where: Base-Base interactions energy: -64.342 where: short stacking energy: -25.588 Base-Backbone interact. energy: -0.017 local terms energy: -32.155275 where: bonds (distance) C4'-P energy: -6.795 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -7.759 flat angles P-C4'-P energy: -3.549 tors. eta vs tors. theta energy: -3.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -88.625778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.625778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.625778 (E_RNA) where: Base-Base interactions energy: -54.213 where: short stacking energy: -25.623 Base-Backbone interact. energy: -0.021 local terms energy: -34.391935 where: bonds (distance) C4'-P energy: -8.819 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -8.459 flat angles P-C4'-P energy: -4.109 tors. eta vs tors. theta energy: -2.581 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: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -65.681297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.681297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.681297 (E_RNA) where: Base-Base interactions energy: -28.638 where: short stacking energy: -26.746 Base-Backbone interact. energy: -0.090 local terms energy: -36.952947 where: bonds (distance) C4'-P energy: -5.424 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -9.072 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -4.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -67.039278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.039278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.039278 (E_RNA) where: Base-Base interactions energy: -32.964 where: short stacking energy: -21.309 Base-Backbone interact. energy: -0.043 local terms energy: -34.032752 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -7.390 flat angles C4'-P-C4' energy: -8.566 flat angles P-C4'-P energy: -6.266 tors. eta vs tors. theta energy: -2.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -82.558196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.558196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.558196 (E_RNA) where: Base-Base interactions energy: -48.659 where: short stacking energy: -24.218 Base-Backbone interact. energy: -0.033 local terms energy: -33.866402 where: bonds (distance) C4'-P energy: -4.658 bonds (distance) P-C4' energy: -8.065 flat angles C4'-P-C4' energy: -7.497 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -5.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -58.251071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.251071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.251071 (E_RNA) where: Base-Base interactions energy: -24.522 where: short stacking energy: -23.783 Base-Backbone interact. energy: -0.017 local terms energy: -33.712249 where: bonds (distance) C4'-P energy: -8.347 bonds (distance) P-C4' energy: -7.312 flat angles C4'-P-C4' energy: -6.097 flat angles P-C4'-P energy: -6.978 tors. eta vs tors. theta energy: -4.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -51.877044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.877044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.877044 (E_RNA) where: Base-Base interactions energy: -19.802 where: short stacking energy: -19.802 Base-Backbone interact. energy: -0.004 local terms energy: -32.070677 where: bonds (distance) C4'-P energy: -8.393 bonds (distance) P-C4' energy: -8.371 flat angles C4'-P-C4' energy: -8.129 flat angles P-C4'-P energy: -4.101 tors. eta vs tors. theta energy: -3.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -55.945661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.945661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.945661 (E_RNA) where: Base-Base interactions energy: -15.755 where: short stacking energy: -15.755 Base-Backbone interact. energy: -0.039 local terms energy: -40.151541 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -10.226 flat angles C4'-P-C4' energy: -10.251 flat angles P-C4'-P energy: -5.756 tors. eta vs tors. theta energy: -4.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -51.930555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.930555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.930555 (E_RNA) where: Base-Base interactions energy: -17.070 where: short stacking energy: -16.289 Base-Backbone interact. energy: -0.046 local terms energy: -34.814112 where: bonds (distance) C4'-P energy: -8.152 bonds (distance) P-C4' energy: -9.024 flat angles C4'-P-C4' energy: -8.021 flat angles P-C4'-P energy: -2.352 tors. eta vs tors. theta energy: -7.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -106.702174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.702174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.702174 (E_RNA) where: Base-Base interactions energy: -65.631 where: short stacking energy: -34.833 Base-Backbone interact. energy: -0.367 local terms energy: -40.704267 where: bonds (distance) C4'-P energy: -8.774 bonds (distance) P-C4' energy: -10.398 flat angles C4'-P-C4' energy: -8.074 flat angles P-C4'-P energy: -6.951 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: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -113.633308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.633308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.633308 (E_RNA) where: Base-Base interactions energy: -79.087 where: short stacking energy: -33.654 Base-Backbone interact. energy: 0.443 local terms energy: -34.988817 where: bonds (distance) C4'-P energy: -9.547 bonds (distance) P-C4' energy: -9.457 flat angles C4'-P-C4' energy: -7.557 flat angles P-C4'-P energy: -4.481 tors. eta vs tors. theta energy: -3.947 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: 101 Temperature: 1.000000 Total energy: -89.462047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.462047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.462047 (E_RNA) where: Base-Base interactions energy: -54.768 where: short stacking energy: -30.047 Base-Backbone interact. energy: -0.003 local terms energy: -34.691365 where: bonds (distance) C4'-P energy: -7.420 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -6.717 flat angles P-C4'-P energy: -5.254 tors. eta vs tors. theta energy: -7.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -73.566287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.566287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.566287 (E_RNA) where: Base-Base interactions energy: -37.147 where: short stacking energy: -34.147 Base-Backbone interact. energy: -0.000 local terms energy: -36.419527 where: bonds (distance) C4'-P energy: -4.543 bonds (distance) P-C4' energy: -6.695 flat angles C4'-P-C4' energy: -8.864 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: -8.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -58.459002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.459002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.459002 (E_RNA) where: Base-Base interactions energy: -24.887 where: short stacking energy: -18.484 Base-Backbone interact. energy: -0.124 local terms energy: -33.447973 where: bonds (distance) C4'-P energy: -7.772 bonds (distance) P-C4' energy: -9.377 flat angles C4'-P-C4' energy: -7.328 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -1.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -62.711147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.711147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.711147 (E_RNA) where: Base-Base interactions energy: -18.925 where: short stacking energy: -18.925 Base-Backbone interact. energy: -0.067 local terms energy: -43.719065 where: bonds (distance) C4'-P energy: -9.226 bonds (distance) P-C4' energy: -9.947 flat angles C4'-P-C4' energy: -8.081 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -7.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -62.028631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.028631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.028631 (E_RNA) where: Base-Base interactions energy: -27.505 where: short stacking energy: -12.806 Base-Backbone interact. energy: -0.285 local terms energy: -34.238668 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -8.455 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -53.316728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.316728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.316728 (E_RNA) where: Base-Base interactions energy: -32.526 where: short stacking energy: -12.318 Base-Backbone interact. energy: -0.151 local terms energy: -20.640065 where: bonds (distance) C4'-P energy: -5.197 bonds (distance) P-C4' energy: -6.401 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -4.703 tors. eta vs tors. theta energy: 3.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -50.113309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.113309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.113309 (E_RNA) where: Base-Base interactions energy: -20.078 where: short stacking energy: -20.078 Base-Backbone interact. energy: -0.004 local terms energy: -30.031514 where: bonds (distance) C4'-P energy: -6.956 bonds (distance) P-C4' energy: -6.404 flat angles C4'-P-C4' energy: -8.236 flat angles P-C4'-P energy: -4.949 tors. eta vs tors. theta energy: -3.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -49.860980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.860980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.860980 (E_RNA) where: Base-Base interactions energy: -20.339 where: short stacking energy: -9.302 Base-Backbone interact. energy: -0.003 local terms energy: -29.518732 where: bonds (distance) C4'-P energy: -6.393 bonds (distance) P-C4' energy: -10.358 flat angles C4'-P-C4' energy: -5.787 flat angles P-C4'-P energy: -6.153 tors. eta vs tors. theta energy: -0.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -116.399496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.399496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.399496 (E_RNA) where: Base-Base interactions energy: -80.889 where: short stacking energy: -22.675 Base-Backbone interact. energy: -0.009 local terms energy: -35.501886 where: bonds (distance) C4'-P energy: -7.551 bonds (distance) P-C4' energy: -10.622 flat angles C4'-P-C4' energy: -6.574 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -3.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -101.281640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.281640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.281640 (E_RNA) where: Base-Base interactions energy: -63.671 where: short stacking energy: -30.057 Base-Backbone interact. energy: -0.111 local terms energy: -37.499362 where: bonds (distance) C4'-P energy: -4.592 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -9.516 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -5.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -91.670910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.670910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.670910 (E_RNA) where: Base-Base interactions energy: -55.816 where: short stacking energy: -30.127 Base-Backbone interact. energy: -0.100 local terms energy: -35.754631 where: bonds (distance) C4'-P energy: -6.886 bonds (distance) P-C4' energy: -10.852 flat angles C4'-P-C4' energy: -6.906 flat angles P-C4'-P energy: -6.503 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: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -94.146977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.146977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.146977 (E_RNA) where: Base-Base interactions energy: -60.012 where: short stacking energy: -26.689 Base-Backbone interact. energy: -0.018 local terms energy: -34.117240 where: bonds (distance) C4'-P energy: -8.422 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -10.772 flat angles P-C4'-P energy: -0.660 tors. eta vs tors. theta energy: -5.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -58.581739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.581739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.581739 (E_RNA) where: Base-Base interactions energy: -20.077 where: short stacking energy: -20.077 Base-Backbone interact. energy: -0.094 local terms energy: -38.410738 where: bonds (distance) C4'-P energy: -10.657 bonds (distance) P-C4' energy: -9.886 flat angles C4'-P-C4' energy: -9.246 flat angles P-C4'-P energy: -5.722 tors. eta vs tors. theta energy: -2.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -60.734153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.734153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.734153 (E_RNA) where: Base-Base interactions energy: -24.263 where: short stacking energy: -19.492 Base-Backbone interact. energy: -0.121 local terms energy: -36.350570 where: bonds (distance) C4'-P energy: -8.803 bonds (distance) P-C4' energy: -9.076 flat angles C4'-P-C4' energy: -10.007 flat angles P-C4'-P energy: -5.557 tors. eta vs tors. theta energy: -2.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -58.580833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.580833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.580833 (E_RNA) where: Base-Base interactions energy: -33.997 where: short stacking energy: -24.432 Base-Backbone interact. energy: -0.100 local terms energy: -24.484292 where: bonds (distance) C4'-P energy: -7.702 bonds (distance) P-C4' energy: -4.869 flat angles C4'-P-C4' energy: -6.657 flat angles P-C4'-P energy: -0.005 tors. eta vs tors. theta energy: -5.253 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: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -50.684411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.684411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.684411 (E_RNA) where: Base-Base interactions energy: -24.284 where: short stacking energy: -13.428 Base-Backbone interact. energy: -0.023 local terms energy: -26.376987 where: bonds (distance) C4'-P energy: -7.789 bonds (distance) P-C4' energy: -4.233 flat angles C4'-P-C4' energy: -6.401 flat angles P-C4'-P energy: -1.896 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -50.056887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.056887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.056887 (E_RNA) where: Base-Base interactions energy: -19.814 where: short stacking energy: -19.814 Base-Backbone interact. energy: -0.074 local terms energy: -30.168446 where: bonds (distance) C4'-P energy: -8.542 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: 0.221 flat angles P-C4'-P energy: -5.097 tors. eta vs tors. theta energy: -5.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -51.533095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.533095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.533095 (E_RNA) where: Base-Base interactions energy: -18.513 where: short stacking energy: -12.750 Base-Backbone interact. energy: -0.163 local terms energy: -32.856907 where: bonds (distance) C4'-P energy: -8.173 bonds (distance) P-C4' energy: -10.687 flat angles C4'-P-C4' energy: -8.223 flat angles P-C4'-P energy: -4.426 tors. eta vs tors. theta energy: -1.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -116.324316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.324316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.324316 (E_RNA) where: Base-Base interactions energy: -81.533 where: short stacking energy: -25.867 Base-Backbone interact. energy: -0.392 local terms energy: -34.398616 where: bonds (distance) C4'-P energy: -6.376 bonds (distance) P-C4' energy: -9.270 flat angles C4'-P-C4' energy: -7.978 flat angles P-C4'-P energy: -7.235 tors. eta vs tors. theta energy: -3.538 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: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -100.314996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.314996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.314996 (E_RNA) where: Base-Base interactions energy: -60.441 where: short stacking energy: -31.372 Base-Backbone interact. energy: -0.024 local terms energy: -39.850007 where: bonds (distance) C4'-P energy: -9.308 bonds (distance) P-C4' energy: -10.066 flat angles C4'-P-C4' energy: -8.053 flat angles P-C4'-P energy: -4.293 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: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -95.082041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.082041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.082041 (E_RNA) where: Base-Base interactions energy: -55.627 where: short stacking energy: -21.467 Base-Backbone interact. energy: -0.510 local terms energy: -38.944584 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -6.122 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -6.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -94.019949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.019949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.019949 (E_RNA) where: Base-Base interactions energy: -54.260 where: short stacking energy: -25.466 Base-Backbone interact. energy: -0.015 local terms energy: -39.744851 where: bonds (distance) C4'-P energy: -8.881 bonds (distance) P-C4' energy: -9.383 flat angles C4'-P-C4' energy: -8.710 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: -6.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -82.955777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.955777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.955777 (E_RNA) where: Base-Base interactions energy: -41.470 where: short stacking energy: -25.009 Base-Backbone interact. energy: -0.027 local terms energy: -41.458813 where: bonds (distance) C4'-P energy: -10.492 bonds (distance) P-C4' energy: -10.905 flat angles C4'-P-C4' energy: -8.187 flat angles P-C4'-P energy: -5.966 tors. eta vs tors. theta energy: -5.909 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: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -71.405369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.405369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.405369 (E_RNA) where: Base-Base interactions energy: -40.412 where: short stacking energy: -23.531 Base-Backbone interact. energy: -0.017 local terms energy: -30.976471 where: bonds (distance) C4'-P energy: -7.705 bonds (distance) P-C4' energy: -6.742 flat angles C4'-P-C4' energy: -9.162 flat angles P-C4'-P energy: -4.155 tors. eta vs tors. theta energy: -3.211 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: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -60.591519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.591519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.591519 (E_RNA) where: Base-Base interactions energy: -32.502 where: short stacking energy: -30.868 Base-Backbone interact. energy: -0.008 local terms energy: -28.081319 where: bonds (distance) C4'-P energy: -8.824 bonds (distance) P-C4' energy: -8.499 flat angles C4'-P-C4' energy: -3.372 flat angles P-C4'-P energy: -2.316 tors. eta vs tors. theta energy: -5.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -55.409499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.409499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.409499 (E_RNA) where: Base-Base interactions energy: -20.304 where: short stacking energy: -18.930 Base-Backbone interact. energy: -0.466 local terms energy: -34.639683 where: bonds (distance) C4'-P energy: -8.439 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -8.913 flat angles P-C4'-P energy: -7.121 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: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -55.674859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.674859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.674859 (E_RNA) where: Base-Base interactions energy: -30.439 where: short stacking energy: -26.023 Base-Backbone interact. energy: 0.391 local terms energy: -25.626976 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -10.388 flat angles C4'-P-C4' energy: -2.468 flat angles P-C4'-P energy: -2.798 tors. eta vs tors. theta energy: -0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -48.641738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.641738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.641738 (E_RNA) where: Base-Base interactions energy: -16.126 where: short stacking energy: -16.126 Base-Backbone interact. energy: -0.196 local terms energy: -32.320174 where: bonds (distance) C4'-P energy: -7.701 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -7.073 flat angles P-C4'-P energy: -5.118 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: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -119.952526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.952526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.952526 (E_RNA) where: Base-Base interactions energy: -78.355 where: short stacking energy: -29.738 Base-Backbone interact. energy: -0.068 local terms energy: -41.529673 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -11.138 flat angles C4'-P-C4' energy: -8.952 flat angles P-C4'-P energy: -5.669 tors. eta vs tors. theta energy: -5.664 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: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -97.127163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.127163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.127163 (E_RNA) where: Base-Base interactions energy: -54.551 where: short stacking energy: -27.790 Base-Backbone interact. energy: -0.011 local terms energy: -42.565015 where: bonds (distance) C4'-P energy: -8.571 bonds (distance) P-C4' energy: -9.603 flat angles C4'-P-C4' energy: -9.135 flat angles P-C4'-P energy: -6.743 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: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -95.841127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.841127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.841127 (E_RNA) where: Base-Base interactions energy: -59.082 where: short stacking energy: -27.614 Base-Backbone interact. energy: -0.004 local terms energy: -36.754703 where: bonds (distance) C4'-P energy: -7.482 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -10.701 flat angles P-C4'-P energy: -4.555 tors. eta vs tors. theta energy: -4.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -96.532723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.532723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.532723 (E_RNA) where: Base-Base interactions energy: -58.250 where: short stacking energy: -29.302 Base-Backbone interact. energy: -0.037 local terms energy: -38.246462 where: bonds (distance) C4'-P energy: -6.008 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -9.867 flat angles P-C4'-P energy: -5.482 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -63.716250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.716250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.716250 (E_RNA) where: Base-Base interactions energy: -33.065 where: short stacking energy: -25.167 Base-Backbone interact. energy: 0.125 local terms energy: -30.777170 where: bonds (distance) C4'-P energy: -7.859 bonds (distance) P-C4' energy: -6.770 flat angles C4'-P-C4' energy: -9.789 flat angles P-C4'-P energy: -4.673 tors. eta vs tors. theta energy: -1.686 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: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -91.648837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.648837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.648837 (E_RNA) where: Base-Base interactions energy: -53.833 where: short stacking energy: -23.707 Base-Backbone interact. energy: -0.692 local terms energy: -37.124115 where: bonds (distance) C4'-P energy: -7.582 bonds (distance) P-C4' energy: -8.886 flat angles C4'-P-C4' energy: -8.597 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -5.079 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: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -64.179718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.179718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.179718 (E_RNA) where: Base-Base interactions energy: -25.860 where: short stacking energy: -25.860 Base-Backbone interact. energy: -0.026 local terms energy: -38.292864 where: bonds (distance) C4'-P energy: -8.746 bonds (distance) P-C4' energy: -11.336 flat angles C4'-P-C4' energy: -7.823 flat angles P-C4'-P energy: -6.145 tors. eta vs tors. theta energy: -4.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -66.155638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.155638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.155638 (E_RNA) where: Base-Base interactions energy: -30.379 where: short stacking energy: -22.632 Base-Backbone interact. energy: -0.556 local terms energy: -35.220608 where: bonds (distance) C4'-P energy: -8.107 bonds (distance) P-C4' energy: -6.773 flat angles C4'-P-C4' energy: -8.621 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -3.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -59.705198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.705198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.705198 (E_RNA) where: Base-Base interactions energy: -28.850 where: short stacking energy: -13.802 Base-Backbone interact. energy: -0.094 local terms energy: -30.761409 where: bonds (distance) C4'-P energy: -7.019 bonds (distance) P-C4' energy: -7.741 flat angles C4'-P-C4' energy: -9.667 flat angles P-C4'-P energy: -5.204 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: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -48.248841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.248841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.248841 (E_RNA) where: Base-Base interactions energy: -16.170 where: short stacking energy: -15.570 Base-Backbone interact. energy: -0.065 local terms energy: -32.013377 where: bonds (distance) C4'-P energy: -8.195 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -7.903 flat angles P-C4'-P energy: -2.285 tors. eta vs tors. theta energy: -3.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -115.624709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.624709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.624709 (E_RNA) where: Base-Base interactions energy: -80.111 where: short stacking energy: -32.612 Base-Backbone interact. energy: 1.790 local terms energy: -37.303468 where: bonds (distance) C4'-P energy: -10.069 bonds (distance) P-C4' energy: -10.101 flat angles C4'-P-C4' energy: -7.132 flat angles P-C4'-P energy: -3.718 tors. eta vs tors. theta energy: -6.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -107.478853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.478853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.478853 (E_RNA) where: Base-Base interactions energy: -64.640 where: short stacking energy: -32.025 Base-Backbone interact. energy: -0.008 local terms energy: -42.830672 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -7.460 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -8.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -94.097709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.097709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.097709 (E_RNA) where: Base-Base interactions energy: -54.930 where: short stacking energy: -28.343 Base-Backbone interact. energy: -0.117 local terms energy: -39.051345 where: bonds (distance) C4'-P energy: -8.562 bonds (distance) P-C4' energy: -7.657 flat angles C4'-P-C4' energy: -8.179 flat angles P-C4'-P energy: -6.639 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: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -92.835598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.835598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.835598 (E_RNA) where: Base-Base interactions energy: -52.352 where: short stacking energy: -19.567 Base-Backbone interact. energy: -0.145 local terms energy: -40.338155 where: bonds (distance) C4'-P energy: -9.412 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -8.289 flat angles P-C4'-P energy: -5.844 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: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -63.768744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.768744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.768744 (E_RNA) where: Base-Base interactions energy: -23.367 where: short stacking energy: -23.367 Base-Backbone interact. energy: -0.002 local terms energy: -40.400061 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -9.432 flat angles C4'-P-C4' energy: -8.284 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: -6.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -61.353414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.353414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.353414 (E_RNA) where: Base-Base interactions energy: -26.276 where: short stacking energy: -15.750 Base-Backbone interact. energy: -0.715 local terms energy: -34.362779 where: bonds (distance) C4'-P energy: -7.457 bonds (distance) P-C4' energy: -10.824 flat angles C4'-P-C4' energy: -8.947 flat angles P-C4'-P energy: -5.991 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: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -72.086635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.086635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.086635 (E_RNA) where: Base-Base interactions energy: -46.109 where: short stacking energy: -23.025 Base-Backbone interact. energy: -0.259 local terms energy: -25.719002 where: bonds (distance) C4'-P energy: -2.548 bonds (distance) P-C4' energy: -7.576 flat angles C4'-P-C4' energy: -4.938 flat angles P-C4'-P energy: -7.350 tors. eta vs tors. theta energy: -3.308 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: 105 Temperature: 1.250000 Total energy: -66.995844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.995844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.995844 (E_RNA) where: Base-Base interactions energy: -33.667 where: short stacking energy: -16.430 Base-Backbone interact. energy: -0.375 local terms energy: -32.953946 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -6.799 flat angles P-C4'-P energy: -5.644 tors. eta vs tors. theta energy: -2.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -55.687517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.687517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.687517 (E_RNA) where: Base-Base interactions energy: -27.879 where: short stacking energy: -17.062 Base-Backbone interact. energy: -0.004 local terms energy: -27.804383 where: bonds (distance) C4'-P energy: -5.591 bonds (distance) P-C4' energy: -9.865 flat angles C4'-P-C4' energy: -3.764 flat angles P-C4'-P energy: -6.191 tors. eta vs tors. theta energy: -2.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -49.555328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.555328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.555328 (E_RNA) where: Base-Base interactions energy: -19.223 where: short stacking energy: -18.807 Base-Backbone interact. energy: -0.011 local terms energy: -30.321391 where: bonds (distance) C4'-P energy: -7.478 bonds (distance) P-C4' energy: -7.722 flat angles C4'-P-C4' energy: -5.868 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -1.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -115.904548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.904548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.904548 (E_RNA) where: Base-Base interactions energy: -78.555 where: short stacking energy: -33.100 Base-Backbone interact. energy: -0.098 local terms energy: -37.252192 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -8.603 flat angles C4'-P-C4' energy: -6.897 flat angles P-C4'-P energy: -7.080 tors. eta vs tors. theta energy: -4.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -95.930570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.930570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.930570 (E_RNA) where: Base-Base interactions energy: -58.202 where: short stacking energy: -28.196 Base-Backbone interact. energy: -0.135 local terms energy: -37.594043 where: bonds (distance) C4'-P energy: -9.043 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -5.996 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -6.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -100.217932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.217932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.217932 (E_RNA) where: Base-Base interactions energy: -61.595 where: short stacking energy: -29.359 Base-Backbone interact. energy: -0.106 local terms energy: -38.517315 where: bonds (distance) C4'-P energy: -7.490 bonds (distance) P-C4' energy: -9.267 flat angles C4'-P-C4' energy: -7.266 flat angles P-C4'-P energy: -5.945 tors. eta vs tors. theta energy: -8.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -91.171418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.171418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.171418 (E_RNA) where: Base-Base interactions energy: -52.121 where: short stacking energy: -26.641 Base-Backbone interact. energy: -0.001 local terms energy: -39.049946 where: bonds (distance) C4'-P energy: -9.258 bonds (distance) P-C4' energy: -7.928 flat angles C4'-P-C4' energy: -10.291 flat angles P-C4'-P energy: -4.267 tors. eta vs tors. theta energy: -7.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -69.917415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.917415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.917415 (E_RNA) where: Base-Base interactions energy: -34.158 where: short stacking energy: -27.751 Base-Backbone interact. energy: -0.058 local terms energy: -35.701277 where: bonds (distance) C4'-P energy: -8.107 bonds (distance) P-C4' energy: -5.118 flat angles C4'-P-C4' energy: -8.735 flat angles P-C4'-P energy: -6.955 tors. eta vs tors. theta energy: -6.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -51.839586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.839586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.839586 (E_RNA) where: Base-Base interactions energy: -18.014 where: short stacking energy: -17.106 Base-Backbone interact. energy: -0.100 local terms energy: -33.724719 where: bonds (distance) C4'-P energy: -8.422 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -8.015 flat angles P-C4'-P energy: -4.966 tors. eta vs tors. theta energy: -2.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -71.666238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.666238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.666238 (E_RNA) where: Base-Base interactions energy: -35.795 where: short stacking energy: -34.961 Base-Backbone interact. energy: -0.082 local terms energy: -35.789275 where: bonds (distance) C4'-P energy: -4.695 bonds (distance) P-C4' energy: -8.886 flat angles C4'-P-C4' energy: -8.612 flat angles P-C4'-P energy: -4.027 tors. eta vs tors. theta energy: -9.569 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: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -69.774104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.774104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.774104 (E_RNA) where: Base-Base interactions energy: -41.471 where: short stacking energy: -17.843 Base-Backbone interact. energy: -0.518 local terms energy: -27.785324 where: bonds (distance) C4'-P energy: -8.045 bonds (distance) P-C4' energy: -8.699 flat angles C4'-P-C4' energy: -8.452 flat angles P-C4'-P energy: -1.658 tors. eta vs tors. theta energy: -0.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -58.387592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.387592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.387592 (E_RNA) where: Base-Base interactions energy: -27.664 where: short stacking energy: -27.664 Base-Backbone interact. energy: -0.021 local terms energy: -30.701760 where: bonds (distance) C4'-P energy: -8.604 bonds (distance) P-C4' energy: -5.116 flat angles C4'-P-C4' energy: -9.764 flat angles P-C4'-P energy: -4.225 tors. eta vs tors. theta energy: -2.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -63.449465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.449465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.449465 (E_RNA) where: Base-Base interactions energy: -34.226 where: short stacking energy: -14.590 Base-Backbone interact. energy: -0.836 local terms energy: -28.387688 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -9.517 flat angles C4'-P-C4' energy: -2.302 flat angles P-C4'-P energy: -5.606 tors. eta vs tors. theta energy: -0.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -99.397505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.397505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.397505 (E_RNA) where: Base-Base interactions energy: -63.620 where: short stacking energy: -31.550 Base-Backbone interact. energy: -0.044 local terms energy: -35.732931 where: bonds (distance) C4'-P energy: -6.997 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -5.129 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -4.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -99.600143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.600143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.600143 (E_RNA) where: Base-Base interactions energy: -60.410 where: short stacking energy: -31.680 Base-Backbone interact. energy: -0.641 local terms energy: -38.548857 where: bonds (distance) C4'-P energy: -7.825 bonds (distance) P-C4' energy: -6.935 flat angles C4'-P-C4' energy: -9.398 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -7.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -94.640916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.640916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.640916 (E_RNA) where: Base-Base interactions energy: -54.821 where: short stacking energy: -25.646 Base-Backbone interact. energy: -0.080 local terms energy: -39.740676 where: bonds (distance) C4'-P energy: -8.393 bonds (distance) P-C4' energy: -8.426 flat angles C4'-P-C4' energy: -10.104 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -5.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -100.473248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.473248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.473248 (E_RNA) where: Base-Base interactions energy: -59.154 where: short stacking energy: -31.691 Base-Backbone interact. energy: -0.038 local terms energy: -41.281505 where: bonds (distance) C4'-P energy: -8.049 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -10.724 flat angles P-C4'-P energy: -4.481 tors. eta vs tors. theta energy: -7.343 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: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -76.815073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.815073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.815073 (E_RNA) where: Base-Base interactions energy: -31.640 where: short stacking energy: -25.988 Base-Backbone interact. energy: -0.271 local terms energy: -44.904677 where: bonds (distance) C4'-P energy: -9.912 bonds (distance) P-C4' energy: -10.891 flat angles C4'-P-C4' energy: -10.299 flat angles P-C4'-P energy: -5.885 tors. eta vs tors. theta energy: -7.917 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: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -61.640396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.640396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.640396 (E_RNA) where: Base-Base interactions energy: -33.236 where: short stacking energy: -18.548 Base-Backbone interact. energy: 1.581 local terms energy: -29.986020 where: bonds (distance) C4'-P energy: -3.987 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -9.137 flat angles P-C4'-P energy: -1.768 tors. eta vs tors. theta energy: -4.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -56.547964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.547964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.547964 (E_RNA) where: Base-Base interactions energy: -24.941 where: short stacking energy: -24.941 Base-Backbone interact. energy: -0.001 local terms energy: -31.605306 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -6.581 flat angles C4'-P-C4' energy: -6.370 flat angles P-C4'-P energy: -4.947 tors. eta vs tors. theta energy: -3.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -57.359072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.359072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.359072 (E_RNA) where: Base-Base interactions energy: -25.441 where: short stacking energy: -19.708 Base-Backbone interact. energy: -0.098 local terms energy: -31.819643 where: bonds (distance) C4'-P energy: -5.855 bonds (distance) P-C4' energy: -9.227 flat angles C4'-P-C4' energy: -9.487 flat angles P-C4'-P energy: -4.028 tors. eta vs tors. theta energy: -3.223 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: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -54.952882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.952882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.952882 (E_RNA) where: Base-Base interactions energy: -21.985 where: short stacking energy: -21.985 Base-Backbone interact. energy: -0.000 local terms energy: -32.968053 where: bonds (distance) C4'-P energy: -6.166 bonds (distance) P-C4' energy: -9.510 flat angles C4'-P-C4' energy: -6.724 flat angles P-C4'-P energy: -4.764 tors. eta vs tors. theta energy: -5.803 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: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -43.656138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.656138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.656138 (E_RNA) where: Base-Base interactions energy: -12.883 where: short stacking energy: -13.283 Base-Backbone interact. energy: -0.002 local terms energy: -30.770961 where: bonds (distance) C4'-P energy: -10.127 bonds (distance) P-C4' energy: -8.135 flat angles C4'-P-C4' energy: -6.331 flat angles P-C4'-P energy: -6.159 tors. eta vs tors. theta energy: -0.020 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: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -102.996185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.996185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.996185 (E_RNA) where: Base-Base interactions energy: -59.783 where: short stacking energy: -27.976 Base-Backbone interact. energy: -0.001 local terms energy: -43.211691 where: bonds (distance) C4'-P energy: -8.997 bonds (distance) P-C4' energy: -9.358 flat angles C4'-P-C4' energy: -8.911 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -7.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -108.725386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.725386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.725386 (E_RNA) where: Base-Base interactions energy: -71.196 where: short stacking energy: -35.469 Base-Backbone interact. energy: -0.423 local terms energy: -37.106727 where: bonds (distance) C4'-P energy: -8.826 bonds (distance) P-C4' energy: -9.211 flat angles C4'-P-C4' energy: -8.446 flat angles P-C4'-P energy: -6.655 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: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -95.182636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.182636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.182636 (E_RNA) where: Base-Base interactions energy: -52.737 where: short stacking energy: -22.447 Base-Backbone interact. energy: -0.022 local terms energy: -42.424233 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -10.039 flat angles C4'-P-C4' energy: -10.370 flat angles P-C4'-P energy: -5.130 tors. eta vs tors. theta energy: -6.647 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: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -103.761239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.761239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.761239 (E_RNA) where: Base-Base interactions energy: -61.682 where: short stacking energy: -33.052 Base-Backbone interact. energy: 0.518 local terms energy: -42.597377 where: bonds (distance) C4'-P energy: -6.377 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -8.945 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -7.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -72.467870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.467870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.467870 (E_RNA) where: Base-Base interactions energy: -43.093 where: short stacking energy: -26.808 Base-Backbone interact. energy: 2.456 local terms energy: -31.831237 where: bonds (distance) C4'-P energy: -6.555 bonds (distance) P-C4' energy: -9.535 flat angles C4'-P-C4' energy: -7.006 flat angles P-C4'-P energy: -6.976 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: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -65.374895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.374895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.374895 (E_RNA) where: Base-Base interactions energy: -24.690 where: short stacking energy: -24.267 Base-Backbone interact. energy: -0.017 local terms energy: -40.668136 where: bonds (distance) C4'-P energy: -9.353 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -8.225 flat angles P-C4'-P energy: -5.925 tors. eta vs tors. theta energy: -6.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -55.415404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.415404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.415404 (E_RNA) where: Base-Base interactions energy: -26.129 where: short stacking energy: -22.370 Base-Backbone interact. energy: -0.040 local terms energy: -29.245693 where: bonds (distance) C4'-P energy: -7.441 bonds (distance) P-C4' energy: -6.393 flat angles C4'-P-C4' energy: -6.251 flat angles P-C4'-P energy: -5.221 tors. eta vs tors. theta energy: -3.940 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: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -54.595319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.595319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.595319 (E_RNA) where: Base-Base interactions energy: -19.122 where: short stacking energy: -18.913 Base-Backbone interact. energy: -0.003 local terms energy: -35.470767 where: bonds (distance) C4'-P energy: -7.859 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -7.351 flat angles P-C4'-P energy: -6.018 tors. eta vs tors. theta energy: -5.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -55.377095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.377095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.377095 (E_RNA) where: Base-Base interactions energy: -20.497 where: short stacking energy: -17.104 Base-Backbone interact. energy: -0.113 local terms energy: -34.767154 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -7.403 flat angles P-C4'-P energy: -3.341 tors. eta vs tors. theta energy: -3.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -56.786799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.786799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.786799 (E_RNA) where: Base-Base interactions energy: -22.612 where: short stacking energy: -22.267 Base-Backbone interact. energy: 0.557 local terms energy: -34.731117 where: bonds (distance) C4'-P energy: -7.995 bonds (distance) P-C4' energy: -9.171 flat angles C4'-P-C4' energy: -10.527 flat angles P-C4'-P energy: -3.999 tors. eta vs tors. theta energy: -3.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -103.292268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.292268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.292268 (E_RNA) where: Base-Base interactions energy: -61.063 where: short stacking energy: -32.140 Base-Backbone interact. energy: -0.001 local terms energy: -42.228790 where: bonds (distance) C4'-P energy: -8.537 bonds (distance) P-C4' energy: -11.336 flat angles C4'-P-C4' energy: -7.549 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -6.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -106.705856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.705856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.705856 (E_RNA) where: Base-Base interactions energy: -72.529 where: short stacking energy: -30.967 Base-Backbone interact. energy: -0.351 local terms energy: -33.825889 where: bonds (distance) C4'-P energy: -8.446 bonds (distance) P-C4' energy: -8.166 flat angles C4'-P-C4' energy: -8.281 flat angles P-C4'-P energy: -6.109 tors. eta vs tors. theta energy: -2.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -101.099649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.099649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.099649 (E_RNA) where: Base-Base interactions energy: -56.933 where: short stacking energy: -29.474 Base-Backbone interact. energy: -0.811 local terms energy: -43.355655 where: bonds (distance) C4'-P energy: -10.471 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -8.119 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -7.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -99.135203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.135203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.135203 (E_RNA) where: Base-Base interactions energy: -53.972 where: short stacking energy: -26.427 Base-Backbone interact. energy: -0.374 local terms energy: -44.788526 where: bonds (distance) C4'-P energy: -8.724 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -9.278 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -8.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -60.536731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.536731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.536731 (E_RNA) where: Base-Base interactions energy: -28.619 where: short stacking energy: -25.567 Base-Backbone interact. energy: -0.060 local terms energy: -31.857734 where: bonds (distance) C4'-P energy: -6.443 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -8.004 flat angles P-C4'-P energy: -3.354 tors. eta vs tors. theta energy: -3.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -75.301863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.301863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.301863 (E_RNA) where: Base-Base interactions energy: -43.907 where: short stacking energy: -12.435 Base-Backbone interact. energy: -0.041 local terms energy: -31.354052 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -9.217 flat angles C4'-P-C4' energy: -6.417 flat angles P-C4'-P energy: -4.542 tors. eta vs tors. theta energy: -1.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -59.370953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.370953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.370953 (E_RNA) where: Base-Base interactions energy: -27.218 where: short stacking energy: -26.515 Base-Backbone interact. energy: -0.017 local terms energy: -32.135838 where: bonds (distance) C4'-P energy: -9.502 bonds (distance) P-C4' energy: -6.403 flat angles C4'-P-C4' energy: -8.251 flat angles P-C4'-P energy: -1.332 tors. eta vs tors. theta energy: -6.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -55.074420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.074420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.074420 (E_RNA) where: Base-Base interactions energy: -25.430 where: short stacking energy: -25.430 Base-Backbone interact. energy: -0.006 local terms energy: -29.638848 where: bonds (distance) C4'-P energy: -8.881 bonds (distance) P-C4' energy: -4.251 flat angles C4'-P-C4' energy: -8.913 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -2.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -51.769889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.769889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.769889 (E_RNA) where: Base-Base interactions energy: -18.148 where: short stacking energy: -18.148 Base-Backbone interact. energy: -0.026 local terms energy: -33.595155 where: bonds (distance) C4'-P energy: -5.722 bonds (distance) P-C4' energy: -9.144 flat angles C4'-P-C4' energy: -5.905 flat angles P-C4'-P energy: -6.560 tors. eta vs tors. theta energy: -6.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -50.240008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.240008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.240008 (E_RNA) where: Base-Base interactions energy: -20.384 where: short stacking energy: -18.166 Base-Backbone interact. energy: -0.002 local terms energy: -29.854448 where: bonds (distance) C4'-P energy: -7.878 bonds (distance) P-C4' energy: -7.057 flat angles C4'-P-C4' energy: -5.646 flat angles P-C4'-P energy: -5.000 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: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -101.682997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.682997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.682997 (E_RNA) where: Base-Base interactions energy: -67.693 where: short stacking energy: -26.861 Base-Backbone interact. energy: -0.675 local terms energy: -33.315109 where: bonds (distance) C4'-P energy: -7.336 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -5.770 flat angles P-C4'-P energy: -4.147 tors. eta vs tors. theta energy: -4.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -99.786219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.786219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.786219 (E_RNA) where: Base-Base interactions energy: -63.982 where: short stacking energy: -33.975 Base-Backbone interact. energy: -0.005 local terms energy: -35.798923 where: bonds (distance) C4'-P energy: -8.728 bonds (distance) P-C4' energy: -7.964 flat angles C4'-P-C4' energy: -9.472 flat angles P-C4'-P energy: -4.872 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: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -93.676726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.676726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.676726 (E_RNA) where: Base-Base interactions energy: -49.365 where: short stacking energy: -23.484 Base-Backbone interact. energy: -0.120 local terms energy: -44.191734 where: bonds (distance) C4'-P energy: -9.830 bonds (distance) P-C4' energy: -11.121 flat angles C4'-P-C4' energy: -9.470 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -5.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -97.811580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.811580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.811580 (E_RNA) where: Base-Base interactions energy: -55.892 where: short stacking energy: -25.738 Base-Backbone interact. energy: -0.517 local terms energy: -41.402365 where: bonds (distance) C4'-P energy: -7.487 bonds (distance) P-C4' energy: -7.659 flat angles C4'-P-C4' energy: -9.577 flat angles P-C4'-P energy: -7.495 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: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -97.706329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.706329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.706329 (E_RNA) where: Base-Base interactions energy: -58.342 where: short stacking energy: -31.340 Base-Backbone interact. energy: -0.011 local terms energy: -39.353432 where: bonds (distance) C4'-P energy: -8.214 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -8.725 flat angles P-C4'-P energy: -3.983 tors. eta vs tors. theta energy: -9.336 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: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -61.251802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.251802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.251802 (E_RNA) where: Base-Base interactions energy: -28.398 where: short stacking energy: -22.548 Base-Backbone interact. energy: -0.121 local terms energy: -32.732742 where: bonds (distance) C4'-P energy: -8.020 bonds (distance) P-C4' energy: -8.082 flat angles C4'-P-C4' energy: -7.659 flat angles P-C4'-P energy: -4.051 tors. eta vs tors. theta energy: -4.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -59.960603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.960603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.960603 (E_RNA) where: Base-Base interactions energy: -22.593 where: short stacking energy: -22.593 Base-Backbone interact. energy: -0.001 local terms energy: -37.366750 where: bonds (distance) C4'-P energy: -6.898 bonds (distance) P-C4' energy: -8.328 flat angles C4'-P-C4' energy: -8.401 flat angles P-C4'-P energy: -5.361 tors. eta vs tors. theta energy: -8.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -58.494327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.494327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.494327 (E_RNA) where: Base-Base interactions energy: -24.205 where: short stacking energy: -22.498 Base-Backbone interact. energy: -0.140 local terms energy: -34.149145 where: bonds (distance) C4'-P energy: -7.059 bonds (distance) P-C4' energy: -8.650 flat angles C4'-P-C4' energy: -8.362 flat angles P-C4'-P energy: -4.259 tors. eta vs tors. theta energy: -5.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -48.494491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.494491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.494491 (E_RNA) where: Base-Base interactions energy: -16.634 where: short stacking energy: -16.634 Base-Backbone interact. energy: -0.020 local terms energy: -31.840394 where: bonds (distance) C4'-P energy: -6.526 bonds (distance) P-C4' energy: -7.413 flat angles C4'-P-C4' energy: -9.391 flat angles P-C4'-P energy: -3.206 tors. eta vs tors. theta energy: -5.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -46.535929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.535929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.535929 (E_RNA) where: Base-Base interactions energy: -17.592 where: short stacking energy: -17.592 Base-Backbone interact. energy: -0.006 local terms energy: -28.937896 where: bonds (distance) C4'-P energy: -5.061 bonds (distance) P-C4' energy: -8.784 flat angles C4'-P-C4' energy: -8.394 flat angles P-C4'-P energy: -0.632 tors. eta vs tors. theta energy: -6.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -117.552028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.552028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.552028 (E_RNA) where: Base-Base interactions energy: -81.216 where: short stacking energy: -32.038 Base-Backbone interact. energy: -0.108 local terms energy: -36.228042 where: bonds (distance) C4'-P energy: -9.050 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -5.026 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -3.102 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: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -107.161302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.161302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.161302 (E_RNA) where: Base-Base interactions energy: -61.629 where: short stacking energy: -32.201 Base-Backbone interact. energy: -0.004 local terms energy: -45.528485 where: bonds (distance) C4'-P energy: -8.620 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -8.870 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -9.224 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: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -97.147078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.147078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.147078 (E_RNA) where: Base-Base interactions energy: -55.250 where: short stacking energy: -27.890 Base-Backbone interact. energy: -0.873 local terms energy: -41.024052 where: bonds (distance) C4'-P energy: -9.358 bonds (distance) P-C4' energy: -8.042 flat angles C4'-P-C4' energy: -9.821 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -6.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -99.213257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.213257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.213257 (E_RNA) where: Base-Base interactions energy: -58.548 where: short stacking energy: -27.225 Base-Backbone interact. energy: -0.003 local terms energy: -40.662581 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -9.969 flat angles C4'-P-C4' energy: -8.319 flat angles P-C4'-P energy: -6.295 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: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -56.910465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.910465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.910465 (E_RNA) where: Base-Base interactions energy: -24.252 where: short stacking energy: -16.694 Base-Backbone interact. energy: -0.253 local terms energy: -32.405300 where: bonds (distance) C4'-P energy: -6.261 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -6.850 flat angles P-C4'-P energy: -6.472 tors. eta vs tors. theta energy: -2.207 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: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -53.136212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.136212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.136212 (E_RNA) where: Base-Base interactions energy: -21.169 where: short stacking energy: -21.815 Base-Backbone interact. energy: -0.006 local terms energy: -31.961417 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -9.125 flat angles C4'-P-C4' energy: -8.755 flat angles P-C4'-P energy: -3.692 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: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -58.748049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.748049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.748049 (E_RNA) where: Base-Base interactions energy: -25.619 where: short stacking energy: -18.739 Base-Backbone interact. energy: -0.493 local terms energy: -32.636178 where: bonds (distance) C4'-P energy: -8.426 bonds (distance) P-C4' energy: -8.650 flat angles C4'-P-C4' energy: -9.611 flat angles P-C4'-P energy: -5.167 tors. eta vs tors. theta energy: -0.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -52.052988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.052988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.052988 (E_RNA) where: Base-Base interactions energy: -14.702 where: short stacking energy: -14.702 Base-Backbone interact. energy: -0.002 local terms energy: -37.349623 where: bonds (distance) C4'-P energy: -8.960 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -9.375 flat angles P-C4'-P energy: -5.256 tors. eta vs tors. theta energy: -3.808 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: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -50.688228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.688228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.688228 (E_RNA) where: Base-Base interactions energy: -18.253 where: short stacking energy: -17.446 Base-Backbone interact. energy: -0.007 local terms energy: -32.428346 where: bonds (distance) C4'-P energy: -6.638 bonds (distance) P-C4' energy: -9.322 flat angles C4'-P-C4' energy: -5.534 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -4.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -46.484904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.484904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.484904 (E_RNA) where: Base-Base interactions energy: -20.246 where: short stacking energy: -4.213 Base-Backbone interact. energy: -0.348 local terms energy: -25.890927 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -4.857 flat angles C4'-P-C4' energy: -8.675 flat angles P-C4'-P energy: -2.649 tors. eta vs tors. theta energy: -0.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -117.652017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.652017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.652017 (E_RNA) where: Base-Base interactions energy: -78.799 where: short stacking energy: -29.737 Base-Backbone interact. energy: -0.068 local terms energy: -38.784382 where: bonds (distance) C4'-P energy: -8.393 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -8.282 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: -4.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -97.314077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.314077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.314077 (E_RNA) where: Base-Base interactions energy: -57.425 where: short stacking energy: -27.614 Base-Backbone interact. energy: -0.656 local terms energy: -39.232584 where: bonds (distance) C4'-P energy: -8.293 bonds (distance) P-C4' energy: -6.380 flat angles C4'-P-C4' energy: -8.440 flat angles P-C4'-P energy: -5.958 tors. eta vs tors. theta energy: -10.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -81.959822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.959822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.959822 (E_RNA) where: Base-Base interactions energy: -47.909 where: short stacking energy: -19.549 Base-Backbone interact. energy: -1.024 local terms energy: -33.026397 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -7.990 flat angles P-C4'-P energy: -5.925 tors. eta vs tors. theta energy: -1.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -94.935389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.935389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.935389 (E_RNA) where: Base-Base interactions energy: -57.097 where: short stacking energy: -28.803 Base-Backbone interact. energy: -0.867 local terms energy: -36.971400 where: bonds (distance) C4'-P energy: -3.892 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -8.582 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -6.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -57.182095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.182095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.182095 (E_RNA) where: Base-Base interactions energy: -26.360 where: short stacking energy: -20.256 Base-Backbone interact. energy: -0.227 local terms energy: -30.595403 where: bonds (distance) C4'-P energy: -7.636 bonds (distance) P-C4' energy: -7.101 flat angles C4'-P-C4' energy: -7.719 flat angles P-C4'-P energy: -4.576 tors. eta vs tors. theta energy: -3.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -52.131280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.131280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.131280 (E_RNA) where: Base-Base interactions energy: -22.243 where: short stacking energy: -18.299 Base-Backbone interact. energy: -0.151 local terms energy: -29.737155 where: bonds (distance) C4'-P energy: -7.547 bonds (distance) P-C4' energy: -9.513 flat angles C4'-P-C4' energy: -6.070 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: 1.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -53.451921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.451921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.451921 (E_RNA) where: Base-Base interactions energy: -19.875 where: short stacking energy: -17.295 Base-Backbone interact. energy: -0.102 local terms energy: -33.474544 where: bonds (distance) C4'-P energy: -4.211 bonds (distance) P-C4' energy: -8.908 flat angles C4'-P-C4' energy: -10.165 flat angles P-C4'-P energy: -5.708 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: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -54.365731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.365731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.365731 (E_RNA) where: Base-Base interactions energy: -23.365 where: short stacking energy: -23.365 Base-Backbone interact. energy: -0.272 local terms energy: -30.728741 where: bonds (distance) C4'-P energy: -8.712 bonds (distance) P-C4' energy: -9.020 flat angles C4'-P-C4' energy: -7.933 flat angles P-C4'-P energy: -3.846 tors. eta vs tors. theta energy: -1.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -57.563839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.563839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.563839 (E_RNA) where: Base-Base interactions energy: -24.788 where: short stacking energy: -13.882 Base-Backbone interact. energy: -0.097 local terms energy: -32.679327 where: bonds (distance) C4'-P energy: -9.113 bonds (distance) P-C4' energy: -9.122 flat angles C4'-P-C4' energy: -5.621 flat angles P-C4'-P energy: -6.000 tors. eta vs tors. theta energy: -2.823 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: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -44.933566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.933566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.933566 (E_RNA) where: Base-Base interactions energy: -11.646 where: short stacking energy: -11.646 Base-Backbone interact. energy: -0.128 local terms energy: -33.159959 where: bonds (distance) C4'-P energy: -7.929 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -5.389 flat angles P-C4'-P energy: -5.998 tors. eta vs tors. theta energy: -3.450 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: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -118.491445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.491445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.491445 (E_RNA) where: Base-Base interactions energy: -79.495 where: short stacking energy: -29.225 Base-Backbone interact. energy: -0.094 local terms energy: -38.903269 where: bonds (distance) C4'-P energy: -8.385 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -9.905 flat angles P-C4'-P energy: -5.817 tors. eta vs tors. theta energy: -3.693 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: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -100.008762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.008762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.008762 (E_RNA) where: Base-Base interactions energy: -63.102 where: short stacking energy: -31.223 Base-Backbone interact. energy: 0.366 local terms energy: -37.272773 where: bonds (distance) C4'-P energy: -5.612 bonds (distance) P-C4' energy: -10.004 flat angles C4'-P-C4' energy: -10.441 flat angles P-C4'-P energy: -5.500 tors. eta vs tors. theta energy: -5.715 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: 113 Temperature: 1.000000 Total energy: -68.058597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.058597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.058597 (E_RNA) where: Base-Base interactions energy: -30.057 where: short stacking energy: -28.266 Base-Backbone interact. energy: -0.000 local terms energy: -38.001807 where: bonds (distance) C4'-P energy: -8.296 bonds (distance) P-C4' energy: -9.309 flat angles C4'-P-C4' energy: -9.989 flat angles P-C4'-P energy: -4.903 tors. eta vs tors. theta energy: -5.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -65.641727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.641727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.641727 (E_RNA) where: Base-Base interactions energy: -21.914 where: short stacking energy: -21.914 Base-Backbone interact. energy: -0.019 local terms energy: -43.708766 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -8.866 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -5.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -95.158881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.158881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.158881 (E_RNA) where: Base-Base interactions energy: -56.281 where: short stacking energy: -26.209 Base-Backbone interact. energy: -0.001 local terms energy: -38.877826 where: bonds (distance) C4'-P energy: -6.091 bonds (distance) P-C4' energy: -9.805 flat angles C4'-P-C4' energy: -9.175 flat angles P-C4'-P energy: -6.823 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: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -57.251249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.251249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.251249 (E_RNA) where: Base-Base interactions energy: -25.080 where: short stacking energy: -23.640 Base-Backbone interact. energy: -0.061 local terms energy: -32.109977 where: bonds (distance) C4'-P energy: -3.370 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -6.380 flat angles P-C4'-P energy: -5.975 tors. eta vs tors. theta energy: -6.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -60.852012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.852012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.852012 (E_RNA) where: Base-Base interactions energy: -26.532 where: short stacking energy: -26.532 Base-Backbone interact. energy: -0.023 local terms energy: -34.297120 where: bonds (distance) C4'-P energy: -8.807 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -2.482 flat angles P-C4'-P energy: -5.490 tors. eta vs tors. theta energy: -7.758 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: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -58.208440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.208440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.208440 (E_RNA) where: Base-Base interactions energy: -25.626 where: short stacking energy: -24.923 Base-Backbone interact. energy: -0.000 local terms energy: -32.582336 where: bonds (distance) C4'-P energy: -7.462 bonds (distance) P-C4' energy: -8.390 flat angles C4'-P-C4' energy: -7.536 flat angles P-C4'-P energy: -2.363 tors. eta vs tors. theta energy: -6.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -54.824791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.824791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.824791 (E_RNA) where: Base-Base interactions energy: -20.062 where: short stacking energy: -20.062 Base-Backbone interact. energy: -0.053 local terms energy: -34.709806 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -8.002 flat angles C4'-P-C4' energy: -6.181 flat angles P-C4'-P energy: -4.226 tors. eta vs tors. theta energy: -6.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -43.305204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.305204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.305204 (E_RNA) where: Base-Base interactions energy: -16.628 where: short stacking energy: -12.092 Base-Backbone interact. energy: -0.177 local terms energy: -26.500307 where: bonds (distance) C4'-P energy: -9.345 bonds (distance) P-C4' energy: -7.815 flat angles C4'-P-C4' energy: -3.938 flat angles P-C4'-P energy: -4.842 tors. eta vs tors. theta energy: -0.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -121.803127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.803127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.803127 (E_RNA) where: Base-Base interactions energy: -82.945 where: short stacking energy: -28.853 Base-Backbone interact. energy: -0.103 local terms energy: -38.754233 where: bonds (distance) C4'-P energy: -7.763 bonds (distance) P-C4' energy: -10.588 flat angles C4'-P-C4' energy: -9.303 flat angles P-C4'-P energy: -5.797 tors. eta vs tors. theta energy: -5.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -97.074680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.074680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.074680 (E_RNA) where: Base-Base interactions energy: -62.790 where: short stacking energy: -30.116 Base-Backbone interact. energy: -0.085 local terms energy: -34.199548 where: bonds (distance) C4'-P energy: -6.109 bonds (distance) P-C4' energy: -9.309 flat angles C4'-P-C4' energy: -4.528 flat angles P-C4'-P energy: -5.945 tors. eta vs tors. theta energy: -8.309 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: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -70.742494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.742494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.742494 (E_RNA) where: Base-Base interactions energy: -31.335 where: short stacking energy: -30.463 Base-Backbone interact. energy: -0.010 local terms energy: -39.397477 where: bonds (distance) C4'-P energy: -7.640 bonds (distance) P-C4' energy: -8.813 flat angles C4'-P-C4' energy: -6.259 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -9.600 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: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -67.053250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.053250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.053250 (E_RNA) where: Base-Base interactions energy: -28.093 where: short stacking energy: -27.236 Base-Backbone interact. energy: -0.765 local terms energy: -38.195275 where: bonds (distance) C4'-P energy: -8.670 bonds (distance) P-C4' energy: -9.640 flat angles C4'-P-C4' energy: -6.932 flat angles P-C4'-P energy: -3.559 tors. eta vs tors. theta energy: -9.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -94.534862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.534862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.534862 (E_RNA) where: Base-Base interactions energy: -58.528 where: short stacking energy: -26.692 Base-Backbone interact. energy: -0.605 local terms energy: -35.402248 where: bonds (distance) C4'-P energy: -5.839 bonds (distance) P-C4' energy: -8.128 flat angles C4'-P-C4' energy: -8.823 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -4.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -52.837875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.837875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.837875 (E_RNA) where: Base-Base interactions energy: -17.741 where: short stacking energy: -15.207 Base-Backbone interact. energy: -0.127 local terms energy: -34.970165 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -9.616 flat angles C4'-P-C4' energy: -6.299 flat angles P-C4'-P energy: -7.209 tors. eta vs tors. theta energy: -1.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -49.550469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.550469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.550469 (E_RNA) where: Base-Base interactions energy: -18.723 where: short stacking energy: -18.723 Base-Backbone interact. energy: -0.002 local terms energy: -30.825587 where: bonds (distance) C4'-P energy: -8.890 bonds (distance) P-C4' energy: -7.607 flat angles C4'-P-C4' energy: -5.428 flat angles P-C4'-P energy: -5.479 tors. eta vs tors. theta energy: -3.422 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: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -56.264173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.264173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.264173 (E_RNA) where: Base-Base interactions energy: -25.862 where: short stacking energy: -20.301 Base-Backbone interact. energy: -0.027 local terms energy: -30.375738 where: bonds (distance) C4'-P energy: -6.699 bonds (distance) P-C4' energy: -9.377 flat angles C4'-P-C4' energy: -5.923 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -2.029 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: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -52.115802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.115802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.115802 (E_RNA) where: Base-Base interactions energy: -23.711 where: short stacking energy: -18.812 Base-Backbone interact. energy: -0.096 local terms energy: -28.309250 where: bonds (distance) C4'-P energy: -8.749 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -6.005 flat angles P-C4'-P energy: -4.726 tors. eta vs tors. theta energy: -1.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -44.577529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.577529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.577529 (E_RNA) where: Base-Base interactions energy: -17.959 where: short stacking energy: -11.101 Base-Backbone interact. energy: -0.674 local terms energy: -25.944138 where: bonds (distance) C4'-P energy: -9.278 bonds (distance) P-C4' energy: -8.929 flat angles C4'-P-C4' energy: -3.685 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: 2.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -108.198016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.198016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.198016 (E_RNA) where: Base-Base interactions energy: -73.745 where: short stacking energy: -25.826 Base-Backbone interact. energy: -0.841 local terms energy: -33.611850 where: bonds (distance) C4'-P energy: -5.851 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -6.251 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -6.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -88.492481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.492481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.492481 (E_RNA) where: Base-Base interactions energy: -48.639 where: short stacking energy: -16.979 Base-Backbone interact. energy: -0.038 local terms energy: -39.816156 where: bonds (distance) C4'-P energy: -10.524 bonds (distance) P-C4' energy: -9.305 flat angles C4'-P-C4' energy: -8.082 flat angles P-C4'-P energy: -6.281 tors. eta vs tors. theta energy: -5.624 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: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -70.094684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.094684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.094684 (E_RNA) where: Base-Base interactions energy: -35.500 where: short stacking energy: -17.919 Base-Backbone interact. energy: 0.523 local terms energy: -35.117905 where: bonds (distance) C4'-P energy: -8.865 bonds (distance) P-C4' energy: -9.500 flat angles C4'-P-C4' energy: -8.913 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -1.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -85.168396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.168396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.168396 (E_RNA) where: Base-Base interactions energy: -45.616 where: short stacking energy: -21.186 Base-Backbone interact. energy: -0.102 local terms energy: -39.450613 where: bonds (distance) C4'-P energy: -9.498 bonds (distance) P-C4' energy: -8.570 flat angles C4'-P-C4' energy: -5.352 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -8.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -60.156559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.156559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.156559 (E_RNA) where: Base-Base interactions energy: -22.350 where: short stacking energy: -21.747 Base-Backbone interact. energy: -0.008 local terms energy: -37.798664 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -9.558 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: -0.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -62.253718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.253718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.253718 (E_RNA) where: Base-Base interactions energy: -28.569 where: short stacking energy: -25.924 Base-Backbone interact. energy: -0.001 local terms energy: -33.683951 where: bonds (distance) C4'-P energy: -9.342 bonds (distance) P-C4' energy: -7.286 flat angles C4'-P-C4' energy: -6.738 flat angles P-C4'-P energy: -2.486 tors. eta vs tors. theta energy: -7.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -57.154329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.154329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.154329 (E_RNA) where: Base-Base interactions energy: -22.594 where: short stacking energy: -22.594 Base-Backbone interact. energy: -0.059 local terms energy: -34.501022 where: bonds (distance) C4'-P energy: -8.393 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -7.791 flat angles P-C4'-P energy: -4.669 tors. eta vs tors. theta energy: -3.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -59.756400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.756400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.756400 (E_RNA) where: Base-Base interactions energy: -29.728 where: short stacking energy: -18.089 Base-Backbone interact. energy: -0.069 local terms energy: -29.959000 where: bonds (distance) C4'-P energy: -8.392 bonds (distance) P-C4' energy: -11.600 flat angles C4'-P-C4' energy: -6.333 flat angles P-C4'-P energy: -3.611 tors. eta vs tors. theta energy: -0.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -47.933949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.933949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.933949 (E_RNA) where: Base-Base interactions energy: -17.743 where: short stacking energy: -17.743 Base-Backbone interact. energy: -0.274 local terms energy: -29.917292 where: bonds (distance) C4'-P energy: -8.632 bonds (distance) P-C4' energy: -7.935 flat angles C4'-P-C4' energy: -5.639 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -0.816 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: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -48.939947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.939947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.939947 (E_RNA) where: Base-Base interactions energy: -22.059 where: short stacking energy: -19.293 Base-Backbone interact. energy: 0.523 local terms energy: -27.403589 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -9.432 flat angles C4'-P-C4' energy: -3.218 flat angles P-C4'-P energy: -5.297 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: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -102.981534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.981534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.981534 (E_RNA) where: Base-Base interactions energy: -61.956 where: short stacking energy: -31.698 Base-Backbone interact. energy: -0.007 local terms energy: -41.018827 where: bonds (distance) C4'-P energy: -7.167 bonds (distance) P-C4' energy: -8.932 flat angles C4'-P-C4' energy: -10.377 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -6.955 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: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -105.696603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.696603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.696603 (E_RNA) where: Base-Base interactions energy: -70.473 where: short stacking energy: -22.557 Base-Backbone interact. energy: -0.043 local terms energy: -35.180592 where: bonds (distance) C4'-P energy: -8.304 bonds (distance) P-C4' energy: -9.144 flat angles C4'-P-C4' energy: -7.010 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -2.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -97.097283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.097283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.097283 (E_RNA) where: Base-Base interactions energy: -55.495 where: short stacking energy: -24.212 Base-Backbone interact. energy: -0.001 local terms energy: -41.601682 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -8.567 flat angles P-C4'-P energy: -5.176 tors. eta vs tors. theta energy: -7.278 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: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -59.729349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.729349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.729349 (E_RNA) where: Base-Base interactions energy: -29.478 where: short stacking energy: -19.504 Base-Backbone interact. energy: -0.291 local terms energy: -29.960094 where: bonds (distance) C4'-P energy: -7.958 bonds (distance) P-C4' energy: -9.049 flat angles C4'-P-C4' energy: -9.291 flat angles P-C4'-P energy: -2.904 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: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -77.710462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.710462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.710462 (E_RNA) where: Base-Base interactions energy: -35.996 where: short stacking energy: -35.996 Base-Backbone interact. energy: -0.003 local terms energy: -41.711465 where: bonds (distance) C4'-P energy: -8.810 bonds (distance) P-C4' energy: -10.380 flat angles C4'-P-C4' energy: -9.062 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -6.307 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: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -61.756550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.756550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.756550 (E_RNA) where: Base-Base interactions energy: -31.984 where: short stacking energy: -16.379 Base-Backbone interact. energy: -0.531 local terms energy: -29.241352 where: bonds (distance) C4'-P energy: -9.379 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.256 flat angles P-C4'-P energy: -3.789 tors. eta vs tors. theta energy: 0.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -55.766819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.766819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.766819 (E_RNA) where: Base-Base interactions energy: -18.598 where: short stacking energy: -15.878 Base-Backbone interact. energy: -0.001 local terms energy: -37.167722 where: bonds (distance) C4'-P energy: -8.534 bonds (distance) P-C4' energy: -8.129 flat angles C4'-P-C4' energy: -8.926 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -3.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -52.313680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.313680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.313680 (E_RNA) where: Base-Base interactions energy: -21.277 where: short stacking energy: -20.454 Base-Backbone interact. energy: -0.001 local terms energy: -31.035162 where: bonds (distance) C4'-P energy: -6.178 bonds (distance) P-C4' energy: -10.591 flat angles C4'-P-C4' energy: -8.588 flat angles P-C4'-P energy: -0.602 tors. eta vs tors. theta energy: -5.077 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: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -51.638199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.638199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.638199 (E_RNA) where: Base-Base interactions energy: -23.561 where: short stacking energy: -12.830 Base-Backbone interact. energy: -0.031 local terms energy: -28.045429 where: bonds (distance) C4'-P energy: -8.748 bonds (distance) P-C4' energy: -7.619 flat angles C4'-P-C4' energy: -9.390 flat angles P-C4'-P energy: -0.316 tors. eta vs tors. theta energy: -1.973 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: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -47.949398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.949398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.949398 (E_RNA) where: Base-Base interactions energy: -17.877 where: short stacking energy: -14.133 Base-Backbone interact. energy: -0.104 local terms energy: -29.969311 where: bonds (distance) C4'-P energy: -8.790 bonds (distance) P-C4' energy: -9.978 flat angles C4'-P-C4' energy: -4.195 flat angles P-C4'-P energy: -4.799 tors. eta vs tors. theta energy: -2.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -108.637968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.637968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.637968 (E_RNA) where: Base-Base interactions energy: -63.621 where: short stacking energy: -38.068 Base-Backbone interact. energy: 0.239 local terms energy: -45.256400 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -9.346 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -7.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -94.482108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.482108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.482108 (E_RNA) where: Base-Base interactions energy: -59.867 where: short stacking energy: -31.855 Base-Backbone interact. energy: -0.428 local terms energy: -34.187721 where: bonds (distance) C4'-P energy: -6.140 bonds (distance) P-C4' energy: -10.158 flat angles C4'-P-C4' energy: -8.104 flat angles P-C4'-P energy: -5.782 tors. eta vs tors. theta energy: -4.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -99.076440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.076440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.076440 (E_RNA) where: Base-Base interactions energy: -60.946 where: short stacking energy: -26.763 Base-Backbone interact. energy: -1.024 local terms energy: -37.107112 where: bonds (distance) C4'-P energy: -8.269 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -9.142 flat angles P-C4'-P energy: -3.991 tors. eta vs tors. theta energy: -5.521 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: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -66.870978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.870978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.870978 (E_RNA) where: Base-Base interactions energy: -37.207 where: short stacking energy: -22.427 Base-Backbone interact. energy: -0.059 local terms energy: -29.604799 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -7.574 flat angles C4'-P-C4' energy: -9.474 flat angles P-C4'-P energy: -0.941 tors. eta vs tors. theta energy: -1.918 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: 117 Temperature: 1.100000 Total energy: -70.282740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.282740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.282740 (E_RNA) where: Base-Base interactions energy: -29.508 where: short stacking energy: -27.627 Base-Backbone interact. energy: -0.111 local terms energy: -40.663715 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -5.928 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: -6.448 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: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -62.325059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.325059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.325059 (E_RNA) where: Base-Base interactions energy: -22.514 where: short stacking energy: -21.149 Base-Backbone interact. energy: -1.833 local terms energy: -37.977722 where: bonds (distance) C4'-P energy: -9.084 bonds (distance) P-C4' energy: -10.398 flat angles C4'-P-C4' energy: -8.073 flat angles P-C4'-P energy: -5.627 tors. eta vs tors. theta energy: -4.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -56.072323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.072323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.072323 (E_RNA) where: Base-Base interactions energy: -23.028 where: short stacking energy: -23.028 Base-Backbone interact. energy: -0.085 local terms energy: -32.958858 where: bonds (distance) C4'-P energy: -5.429 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -7.451 flat angles P-C4'-P energy: -6.978 tors. eta vs tors. theta energy: -5.078 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: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -50.884773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.884773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.884773 (E_RNA) where: Base-Base interactions energy: -16.433 where: short stacking energy: -16.433 Base-Backbone interact. energy: -0.007 local terms energy: -34.444575 where: bonds (distance) C4'-P energy: -9.158 bonds (distance) P-C4' energy: -7.002 flat angles C4'-P-C4' energy: -10.538 flat angles P-C4'-P energy: -4.066 tors. eta vs tors. theta energy: -3.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -47.639178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.639178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.639178 (E_RNA) where: Base-Base interactions energy: -17.449 where: short stacking energy: -15.010 Base-Backbone interact. energy: -0.028 local terms energy: -30.162170 where: bonds (distance) C4'-P energy: -7.603 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -7.517 flat angles P-C4'-P energy: -5.521 tors. eta vs tors. theta energy: 0.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -54.386571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.386571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.386571 (E_RNA) where: Base-Base interactions energy: -19.203 where: short stacking energy: -15.005 Base-Backbone interact. energy: -0.464 local terms energy: -34.719486 where: bonds (distance) C4'-P energy: -8.447 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -8.224 flat angles P-C4'-P energy: -5.059 tors. eta vs tors. theta energy: -2.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -106.080193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.080193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.080193 (E_RNA) where: Base-Base interactions energy: -66.548 where: short stacking energy: -33.482 Base-Backbone interact. energy: -0.002 local terms energy: -39.530282 where: bonds (distance) C4'-P energy: -9.673 bonds (distance) P-C4' energy: -9.796 flat angles C4'-P-C4' energy: -8.739 flat angles P-C4'-P energy: -3.127 tors. eta vs tors. theta energy: -8.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -69.133150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.133150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.133150 (E_RNA) where: Base-Base interactions energy: -29.887 where: short stacking energy: -25.199 Base-Backbone interact. energy: -0.001 local terms energy: -39.244935 where: bonds (distance) C4'-P energy: -8.041 bonds (distance) P-C4' energy: -10.349 flat angles C4'-P-C4' energy: -10.139 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -3.109 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: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -99.020688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.020688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.020688 (E_RNA) where: Base-Base interactions energy: -64.304 where: short stacking energy: -27.788 Base-Backbone interact. energy: 0.138 local terms energy: -34.854746 where: bonds (distance) C4'-P energy: -9.466 bonds (distance) P-C4' energy: -9.978 flat angles C4'-P-C4' energy: -8.118 flat angles P-C4'-P energy: -4.813 tors. eta vs tors. theta energy: -2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -65.742343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.742343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.742343 (E_RNA) where: Base-Base interactions energy: -28.111 where: short stacking energy: -27.784 Base-Backbone interact. energy: -0.003 local terms energy: -37.627652 where: bonds (distance) C4'-P energy: -9.342 bonds (distance) P-C4' energy: -9.506 flat angles C4'-P-C4' energy: -7.141 flat angles P-C4'-P energy: -5.236 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: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -61.864330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.864330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.864330 (E_RNA) where: Base-Base interactions energy: -27.707 where: short stacking energy: -27.707 Base-Backbone interact. energy: 0.831 local terms energy: -34.988405 where: bonds (distance) C4'-P energy: -8.438 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -9.648 flat angles P-C4'-P energy: -5.295 tors. eta vs tors. theta energy: -4.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -75.492991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.492991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.492991 (E_RNA) where: Base-Base interactions energy: -34.300 where: short stacking energy: -27.451 Base-Backbone interact. energy: -0.041 local terms energy: -41.152441 where: bonds (distance) C4'-P energy: -6.105 bonds (distance) P-C4' energy: -10.226 flat angles C4'-P-C4' energy: -9.330 flat angles P-C4'-P energy: -6.976 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: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -56.910228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.910228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.910228 (E_RNA) where: Base-Base interactions energy: -23.606 where: short stacking energy: -18.133 Base-Backbone interact. energy: -0.065 local terms energy: -33.239516 where: bonds (distance) C4'-P energy: -9.767 bonds (distance) P-C4' energy: -9.591 flat angles C4'-P-C4' energy: -4.012 flat angles P-C4'-P energy: -4.701 tors. eta vs tors. theta energy: -5.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -54.955752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.955752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.955752 (E_RNA) where: Base-Base interactions energy: -18.089 where: short stacking energy: -15.306 Base-Backbone interact. energy: -0.088 local terms energy: -36.778288 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -9.619 flat angles C4'-P-C4' energy: -5.366 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: -4.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -52.319715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.319715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.319715 (E_RNA) where: Base-Base interactions energy: -21.218 where: short stacking energy: -15.109 Base-Backbone interact. energy: -0.013 local terms energy: -31.088150 where: bonds (distance) C4'-P energy: -10.003 bonds (distance) P-C4' energy: -6.917 flat angles C4'-P-C4' energy: -5.598 flat angles P-C4'-P energy: -3.269 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: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -50.376600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.376600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.376600 (E_RNA) where: Base-Base interactions energy: -18.164 where: short stacking energy: -14.669 Base-Backbone interact. energy: -0.033 local terms energy: -32.179557 where: bonds (distance) C4'-P energy: -8.632 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -10.082 flat angles P-C4'-P energy: -1.394 tors. eta vs tors. theta energy: -2.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -103.492276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.492276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.492276 (E_RNA) where: Base-Base interactions energy: -65.133 where: short stacking energy: -27.897 Base-Backbone interact. energy: -0.401 local terms energy: -37.958402 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -8.991 flat angles C4'-P-C4' energy: -7.233 flat angles P-C4'-P energy: -4.720 tors. eta vs tors. theta energy: -7.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -109.362929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.362929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.362929 (E_RNA) where: Base-Base interactions energy: -70.270 where: short stacking energy: -27.165 Base-Backbone interact. energy: -0.574 local terms energy: -38.518861 where: bonds (distance) C4'-P energy: -10.562 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -5.417 flat angles P-C4'-P energy: -6.005 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: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -60.489380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.489380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.489380 (E_RNA) where: Base-Base interactions energy: -24.743 where: short stacking energy: -22.850 Base-Backbone interact. energy: -0.190 local terms energy: -35.555899 where: bonds (distance) C4'-P energy: -8.421 bonds (distance) P-C4' energy: -8.066 flat angles C4'-P-C4' energy: -6.133 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -5.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -79.143320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.143320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.143320 (E_RNA) where: Base-Base interactions energy: -41.792 where: short stacking energy: -25.944 Base-Backbone interact. energy: -0.000 local terms energy: -37.351371 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -8.111 flat angles C4'-P-C4' energy: -8.808 flat angles P-C4'-P energy: -4.349 tors. eta vs tors. theta energy: -6.154 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: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -52.277332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.277332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.277332 (E_RNA) where: Base-Base interactions energy: -22.717 where: short stacking energy: -20.116 Base-Backbone interact. energy: -0.357 local terms energy: -29.203381 where: bonds (distance) C4'-P energy: -5.800 bonds (distance) P-C4' energy: -8.495 flat angles C4'-P-C4' energy: -9.802 flat angles P-C4'-P energy: -4.762 tors. eta vs tors. theta energy: -0.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -55.476425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.476425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.476425 (E_RNA) where: Base-Base interactions energy: -25.794 where: short stacking energy: -15.438 Base-Backbone interact. energy: -0.903 local terms energy: -28.780067 where: bonds (distance) C4'-P energy: -9.457 bonds (distance) P-C4' energy: -9.211 flat angles C4'-P-C4' energy: -5.073 flat angles P-C4'-P energy: -3.801 tors. eta vs tors. theta energy: -1.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -70.242366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.242366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.242366 (E_RNA) where: Base-Base interactions energy: -28.571 where: short stacking energy: -27.936 Base-Backbone interact. energy: -0.000 local terms energy: -41.671256 where: bonds (distance) C4'-P energy: -9.287 bonds (distance) P-C4' energy: -10.221 flat angles C4'-P-C4' energy: -9.082 flat angles P-C4'-P energy: -4.365 tors. eta vs tors. theta energy: -8.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -61.954448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.954448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.954448 (E_RNA) where: Base-Base interactions energy: -30.232 where: short stacking energy: -29.647 Base-Backbone interact. energy: -0.000 local terms energy: -31.722451 where: bonds (distance) C4'-P energy: -9.449 bonds (distance) P-C4' energy: -10.057 flat angles C4'-P-C4' energy: -3.182 flat angles P-C4'-P energy: -1.858 tors. eta vs tors. theta energy: -7.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -59.497065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.497065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.497065 (E_RNA) where: Base-Base interactions energy: -30.976 where: short stacking energy: -16.703 Base-Backbone interact. energy: -0.076 local terms energy: -28.444605 where: bonds (distance) C4'-P energy: -2.257 bonds (distance) P-C4' energy: -11.081 flat angles C4'-P-C4' energy: -5.220 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -3.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -49.116510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.116510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.116510 (E_RNA) where: Base-Base interactions energy: -19.947 where: short stacking energy: -19.086 Base-Backbone interact. energy: 1.732 local terms energy: -30.901717 where: bonds (distance) C4'-P energy: -5.019 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -8.553 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: -2.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -103.878270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.878270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.878270 (E_RNA) where: Base-Base interactions energy: -60.157 where: short stacking energy: -29.215 Base-Backbone interact. energy: -0.003 local terms energy: -43.718434 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -7.337 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -10.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -105.560161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.560161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.560161 (E_RNA) where: Base-Base interactions energy: -70.723 where: short stacking energy: -20.869 Base-Backbone interact. energy: -0.140 local terms energy: -34.697475 where: bonds (distance) C4'-P energy: -7.595 bonds (distance) P-C4' energy: -8.104 flat angles C4'-P-C4' energy: -8.445 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -4.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -90.936803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.936803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.936803 (E_RNA) where: Base-Base interactions energy: -55.654 where: short stacking energy: -25.601 Base-Backbone interact. energy: -0.057 local terms energy: -35.225393 where: bonds (distance) C4'-P energy: -8.616 bonds (distance) P-C4' energy: -10.690 flat angles C4'-P-C4' energy: -4.697 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -3.815 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: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -88.848651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.848651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.848651 (E_RNA) where: Base-Base interactions energy: -56.097 where: short stacking energy: -27.311 Base-Backbone interact. energy: -0.097 local terms energy: -32.654142 where: bonds (distance) C4'-P energy: -7.337 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -9.689 flat angles P-C4'-P energy: -5.271 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: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -54.158838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.158838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.158838 (E_RNA) where: Base-Base interactions energy: -30.090 where: short stacking energy: -16.777 Base-Backbone interact. energy: -0.047 local terms energy: -24.021609 where: bonds (distance) C4'-P energy: -6.823 bonds (distance) P-C4' energy: -9.358 flat angles C4'-P-C4' energy: -7.548 flat angles P-C4'-P energy: -2.067 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: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -63.343420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.343420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.343420 (E_RNA) where: Base-Base interactions energy: -27.853 where: short stacking energy: -27.853 Base-Backbone interact. energy: 0.979 local terms energy: -36.468863 where: bonds (distance) C4'-P energy: -8.906 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -6.884 flat angles P-C4'-P energy: -7.574 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: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -66.455374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.455374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.455374 (E_RNA) where: Base-Base interactions energy: -29.857 where: short stacking energy: -24.319 Base-Backbone interact. energy: -0.038 local terms energy: -36.561083 where: bonds (distance) C4'-P energy: -8.873 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -6.892 flat angles P-C4'-P energy: -5.066 tors. eta vs tors. theta energy: -6.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -57.864929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.864929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.864929 (E_RNA) where: Base-Base interactions energy: -25.700 where: short stacking energy: -25.700 Base-Backbone interact. energy: -0.000 local terms energy: -32.165013 where: bonds (distance) C4'-P energy: -8.679 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -5.036 flat angles P-C4'-P energy: -4.543 tors. eta vs tors. theta energy: -5.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -44.561715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.561715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.561715 (E_RNA) where: Base-Base interactions energy: -11.928 where: short stacking energy: -12.628 Base-Backbone interact. energy: -0.259 local terms energy: -32.374384 where: bonds (distance) C4'-P energy: -6.501 bonds (distance) P-C4' energy: -9.729 flat angles C4'-P-C4' energy: -9.497 flat angles P-C4'-P energy: -8.400 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: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -56.205778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.205778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.205778 (E_RNA) where: Base-Base interactions energy: -23.158 where: short stacking energy: -21.470 Base-Backbone interact. energy: -0.020 local terms energy: -33.027436 where: bonds (distance) C4'-P energy: -7.905 bonds (distance) P-C4' energy: -7.085 flat angles C4'-P-C4' energy: -9.496 flat angles P-C4'-P energy: -3.178 tors. eta vs tors. theta energy: -5.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -102.585586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.585586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.585586 (E_RNA) where: Base-Base interactions energy: -61.371 where: short stacking energy: -33.044 Base-Backbone interact. energy: -0.562 local terms energy: -40.653209 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -9.337 flat angles C4'-P-C4' energy: -5.456 flat angles P-C4'-P energy: -5.448 tors. eta vs tors. theta energy: -10.695 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: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -109.386887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.386887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.386887 (E_RNA) where: Base-Base interactions energy: -73.416 where: short stacking energy: -22.844 Base-Backbone interact. energy: -0.167 local terms energy: -35.804154 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -7.968 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -2.636 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: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -103.917162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.917162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.917162 (E_RNA) where: Base-Base interactions energy: -72.373 where: short stacking energy: -27.997 Base-Backbone interact. energy: -0.778 local terms energy: -30.766550 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -7.671 flat angles C4'-P-C4' energy: -5.837 flat angles P-C4'-P energy: -3.726 tors. eta vs tors. theta energy: -4.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -66.440357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.440357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.440357 (E_RNA) where: Base-Base interactions energy: -28.213 where: short stacking energy: -24.994 Base-Backbone interact. energy: -0.003 local terms energy: -38.224467 where: bonds (distance) C4'-P energy: -10.069 bonds (distance) P-C4' energy: -7.876 flat angles C4'-P-C4' energy: -6.721 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: -5.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -78.304531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.304531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.304531 (E_RNA) where: Base-Base interactions energy: -42.403 where: short stacking energy: -15.460 Base-Backbone interact. energy: -0.169 local terms energy: -35.732935 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -8.635 flat angles P-C4'-P energy: -6.902 tors. eta vs tors. theta energy: 0.128 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: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -67.734822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.734822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.734822 (E_RNA) where: Base-Base interactions energy: -28.226 where: short stacking energy: -28.226 Base-Backbone interact. energy: -0.006 local terms energy: -39.502714 where: bonds (distance) C4'-P energy: -4.779 bonds (distance) P-C4' energy: -9.013 flat angles C4'-P-C4' energy: -10.114 flat angles P-C4'-P energy: -8.322 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: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -55.009662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.009662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.009662 (E_RNA) where: Base-Base interactions energy: -20.946 where: short stacking energy: -20.946 Base-Backbone interact. energy: -0.079 local terms energy: -33.984617 where: bonds (distance) C4'-P energy: -7.300 bonds (distance) P-C4' energy: -8.457 flat angles C4'-P-C4' energy: -8.686 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -2.144 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: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -54.051059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.051059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.051059 (E_RNA) where: Base-Base interactions energy: -14.929 where: short stacking energy: -14.929 Base-Backbone interact. energy: -1.092 local terms energy: -38.029868 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -9.030 flat angles C4'-P-C4' energy: -10.408 flat angles P-C4'-P energy: -7.301 tors. eta vs tors. theta energy: -2.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -50.557665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.557665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.557665 (E_RNA) where: Base-Base interactions energy: -21.451 where: short stacking energy: -18.185 Base-Backbone interact. energy: -0.093 local terms energy: -29.013540 where: bonds (distance) C4'-P energy: -3.516 bonds (distance) P-C4' energy: -9.803 flat angles C4'-P-C4' energy: -7.852 flat angles P-C4'-P energy: -7.113 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: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -51.863865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.863865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.863865 (E_RNA) where: Base-Base interactions energy: -22.263 where: short stacking energy: -22.263 Base-Backbone interact. energy: -0.000 local terms energy: -29.600847 where: bonds (distance) C4'-P energy: -6.479 bonds (distance) P-C4' energy: -9.882 flat angles C4'-P-C4' energy: -8.255 flat angles P-C4'-P energy: -1.787 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: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -97.805286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.805286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.805286 (E_RNA) where: Base-Base interactions energy: -60.245 where: short stacking energy: -29.484 Base-Backbone interact. energy: -0.113 local terms energy: -37.448025 where: bonds (distance) C4'-P energy: -9.155 bonds (distance) P-C4' energy: -7.644 flat angles C4'-P-C4' energy: -6.849 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: -7.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -63.111171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.111171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.111171 (E_RNA) where: Base-Base interactions energy: -26.825 where: short stacking energy: -26.011 Base-Backbone interact. energy: -0.020 local terms energy: -36.266387 where: bonds (distance) C4'-P energy: -6.940 bonds (distance) P-C4' energy: -8.312 flat angles C4'-P-C4' energy: -7.724 flat angles P-C4'-P energy: -5.712 tors. eta vs tors. theta energy: -7.580 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: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -109.754837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.754837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.754837 (E_RNA) where: Base-Base interactions energy: -74.022 where: short stacking energy: -29.894 Base-Backbone interact. energy: -0.062 local terms energy: -35.670250 where: bonds (distance) C4'-P energy: -10.148 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -4.960 flat angles P-C4'-P energy: -5.536 tors. eta vs tors. theta energy: -4.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -59.691436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.691436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.691436 (E_RNA) where: Base-Base interactions energy: -25.745 where: short stacking energy: -25.745 Base-Backbone interact. energy: -0.095 local terms energy: -33.851909 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -10.380 flat angles C4'-P-C4' energy: -9.730 flat angles P-C4'-P energy: -5.255 tors. eta vs tors. theta energy: 1.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -59.606860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.606860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.606860 (E_RNA) where: Base-Base interactions energy: -23.710 where: short stacking energy: -20.772 Base-Backbone interact. energy: -0.013 local terms energy: -35.883353 where: bonds (distance) C4'-P energy: -9.449 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -6.947 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -3.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -60.458009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.458009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.458009 (E_RNA) where: Base-Base interactions energy: -26.818 where: short stacking energy: -21.955 Base-Backbone interact. energy: -0.030 local terms energy: -33.610302 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -3.893 flat angles P-C4'-P energy: -5.027 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: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -52.707740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.707740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.707740 (E_RNA) where: Base-Base interactions energy: -25.034 where: short stacking energy: -16.190 Base-Backbone interact. energy: -0.060 local terms energy: -27.613065 where: bonds (distance) C4'-P energy: -5.536 bonds (distance) P-C4' energy: -9.034 flat angles C4'-P-C4' energy: -7.743 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: 1.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -51.571596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.571596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.571596 (E_RNA) where: Base-Base interactions energy: -17.779 where: short stacking energy: -11.657 Base-Backbone interact. energy: -0.001 local terms energy: -33.791137 where: bonds (distance) C4'-P energy: -9.325 bonds (distance) P-C4' energy: -8.484 flat angles C4'-P-C4' energy: -8.557 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: -0.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -50.074278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.074278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.074278 (E_RNA) where: Base-Base interactions energy: -16.744 where: short stacking energy: -10.330 Base-Backbone interact. energy: -0.112 local terms energy: -33.218641 where: bonds (distance) C4'-P energy: -7.221 bonds (distance) P-C4' energy: -8.811 flat angles C4'-P-C4' energy: -8.530 flat angles P-C4'-P energy: -7.441 tors. eta vs tors. theta energy: -1.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -53.116492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.116492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.116492 (E_RNA) where: Base-Base interactions energy: -23.222 where: short stacking energy: -13.114 Base-Backbone interact. energy: -0.032 local terms energy: -29.862325 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -7.002 flat angles C4'-P-C4' energy: -8.549 flat angles P-C4'-P energy: -6.111 tors. eta vs tors. theta energy: 0.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -102.522177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.522177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.522177 (E_RNA) where: Base-Base interactions energy: -60.483 where: short stacking energy: -31.659 Base-Backbone interact. energy: -0.407 local terms energy: -41.632294 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -9.699 flat angles C4'-P-C4' energy: -9.622 flat angles P-C4'-P energy: -4.995 tors. eta vs tors. theta energy: -8.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -92.440218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.440218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.440218 (E_RNA) where: Base-Base interactions energy: -58.682 where: short stacking energy: -26.057 Base-Backbone interact. energy: -0.251 local terms energy: -33.507552 where: bonds (distance) C4'-P energy: -8.073 bonds (distance) P-C4' energy: -8.590 flat angles C4'-P-C4' energy: -7.755 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: -2.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -65.292142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.292142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.292142 (E_RNA) where: Base-Base interactions energy: -25.365 where: short stacking energy: -25.365 Base-Backbone interact. energy: -0.005 local terms energy: -39.922871 where: bonds (distance) C4'-P energy: -9.146 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -8.672 flat angles P-C4'-P energy: -5.572 tors. eta vs tors. theta energy: -8.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -62.697564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.697564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.697564 (E_RNA) where: Base-Base interactions energy: -26.744 where: short stacking energy: -26.317 Base-Backbone interact. energy: -0.007 local terms energy: -35.946789 where: bonds (distance) C4'-P energy: -7.379 bonds (distance) P-C4' energy: -10.218 flat angles C4'-P-C4' energy: -7.254 flat angles P-C4'-P energy: -6.483 tors. eta vs tors. theta energy: -4.613 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: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -68.390898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.390898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.390898 (E_RNA) where: Base-Base interactions energy: -34.544 where: short stacking energy: -34.544 Base-Backbone interact. energy: -0.046 local terms energy: -33.801042 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -7.770 flat angles C4'-P-C4' energy: -7.611 flat angles P-C4'-P energy: -3.979 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: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -62.020542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.020542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.020542 (E_RNA) where: Base-Base interactions energy: -27.912 where: short stacking energy: -27.896 Base-Backbone interact. energy: -0.047 local terms energy: -34.061566 where: bonds (distance) C4'-P energy: -6.154 bonds (distance) P-C4' energy: -9.538 flat angles C4'-P-C4' energy: -8.825 flat angles P-C4'-P energy: -3.787 tors. eta vs tors. theta energy: -5.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -60.208100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.208100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.208100 (E_RNA) where: Base-Base interactions energy: -32.794 where: short stacking energy: -23.508 Base-Backbone interact. energy: -0.098 local terms energy: -27.316132 where: bonds (distance) C4'-P energy: -5.818 bonds (distance) P-C4' energy: -7.034 flat angles C4'-P-C4' energy: -6.520 flat angles P-C4'-P energy: -7.078 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: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -51.974742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.974742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.974742 (E_RNA) where: Base-Base interactions energy: -22.197 where: short stacking energy: -22.197 Base-Backbone interact. energy: -0.037 local terms energy: -29.740264 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -6.136 flat angles P-C4'-P energy: -3.490 tors. eta vs tors. theta energy: -2.179 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: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -55.583092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.583092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.583092 (E_RNA) where: Base-Base interactions energy: -20.403 where: short stacking energy: -20.103 Base-Backbone interact. energy: -0.005 local terms energy: -35.174542 where: bonds (distance) C4'-P energy: -7.903 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -7.872 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: -1.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -44.020906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.020906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.020906 (E_RNA) where: Base-Base interactions energy: -17.894 where: short stacking energy: -11.521 Base-Backbone interact. energy: 0.038 local terms energy: -26.164989 where: bonds (distance) C4'-P energy: -5.292 bonds (distance) P-C4' energy: -9.358 flat angles C4'-P-C4' energy: -4.712 flat angles P-C4'-P energy: -4.817 tors. eta vs tors. theta energy: -1.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -103.572716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.572716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.572716 (E_RNA) where: Base-Base interactions energy: -66.751 where: short stacking energy: -22.570 Base-Backbone interact. energy: -0.025 local terms energy: -36.797038 where: bonds (distance) C4'-P energy: -9.386 bonds (distance) P-C4' energy: -9.595 flat angles C4'-P-C4' energy: -8.676 flat angles P-C4'-P energy: -6.112 tors. eta vs tors. theta energy: -3.029 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: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -104.873377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.873377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.873377 (E_RNA) where: Base-Base interactions energy: -61.224 where: short stacking energy: -33.246 Base-Backbone interact. energy: -0.026 local terms energy: -43.623412 where: bonds (distance) C4'-P energy: -7.080 bonds (distance) P-C4' energy: -9.724 flat angles C4'-P-C4' energy: -8.664 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -10.816 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: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -66.781619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.781619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.781619 (E_RNA) where: Base-Base interactions energy: -27.167 where: short stacking energy: -27.167 Base-Backbone interact. energy: -0.009 local terms energy: -39.606118 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -6.746 flat angles C4'-P-C4' energy: -8.269 flat angles P-C4'-P energy: -6.685 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: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -66.049559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.049559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.049559 (E_RNA) where: Base-Base interactions energy: -26.682 where: short stacking energy: -26.682 Base-Backbone interact. energy: -0.000 local terms energy: -39.367481 where: bonds (distance) C4'-P energy: -8.810 bonds (distance) P-C4' energy: -7.233 flat angles C4'-P-C4' energy: -10.179 flat angles P-C4'-P energy: -4.011 tors. eta vs tors. theta energy: -9.135 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: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -60.326693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.326693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.326693 (E_RNA) where: Base-Base interactions energy: -24.506 where: short stacking energy: -20.849 Base-Backbone interact. energy: -0.019 local terms energy: -35.801662 where: bonds (distance) C4'-P energy: -8.545 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -8.438 flat angles P-C4'-P energy: -3.682 tors. eta vs tors. theta energy: -5.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -63.975702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.975702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.975702 (E_RNA) where: Base-Base interactions energy: -26.806 where: short stacking energy: -22.661 Base-Backbone interact. energy: -0.012 local terms energy: -37.156975 where: bonds (distance) C4'-P energy: -9.415 bonds (distance) P-C4' energy: -8.190 flat angles C4'-P-C4' energy: -8.091 flat angles P-C4'-P energy: -4.936 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: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -56.900307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.900307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.900307 (E_RNA) where: Base-Base interactions energy: -22.826 where: short stacking energy: -12.333 Base-Backbone interact. energy: -1.187 local terms energy: -32.887011 where: bonds (distance) C4'-P energy: -6.012 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -7.374 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -0.719 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: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -61.504489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.504489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.504489 (E_RNA) where: Base-Base interactions energy: -33.408 where: short stacking energy: -19.232 Base-Backbone interact. energy: -0.080 local terms energy: -28.016823 where: bonds (distance) C4'-P energy: -7.594 bonds (distance) P-C4' energy: -7.506 flat angles C4'-P-C4' energy: -8.939 flat angles P-C4'-P energy: -0.768 tors. eta vs tors. theta energy: -3.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -53.302788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.302788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.302788 (E_RNA) where: Base-Base interactions energy: -22.326 where: short stacking energy: -22.326 Base-Backbone interact. energy: 0.394 local terms energy: -31.371547 where: bonds (distance) C4'-P energy: -8.542 bonds (distance) P-C4' energy: -5.931 flat angles C4'-P-C4' energy: -6.275 flat angles P-C4'-P energy: -6.385 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: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -56.687180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.687180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.687180 (E_RNA) where: Base-Base interactions energy: -20.724 where: short stacking energy: -16.594 Base-Backbone interact. energy: -0.006 local terms energy: -35.956670 where: bonds (distance) C4'-P energy: -9.030 bonds (distance) P-C4' energy: -6.826 flat angles C4'-P-C4' energy: -8.261 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -5.022 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: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -109.555137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.555137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.555137 (E_RNA) where: Base-Base interactions energy: -70.331 where: short stacking energy: -29.346 Base-Backbone interact. energy: -0.031 local terms energy: -39.192480 where: bonds (distance) C4'-P energy: -10.144 bonds (distance) P-C4' energy: -10.461 flat angles C4'-P-C4' energy: -6.069 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -4.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -105.172419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.172419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.172419 (E_RNA) where: Base-Base interactions energy: -63.579 where: short stacking energy: -33.301 Base-Backbone interact. energy: -0.015 local terms energy: -41.578444 where: bonds (distance) C4'-P energy: -7.565 bonds (distance) P-C4' energy: -7.705 flat angles C4'-P-C4' energy: -10.906 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -8.880 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: 125 Temperature: 1.000000 Total energy: -78.441523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.441523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.441523 (E_RNA) where: Base-Base interactions energy: -43.464 where: short stacking energy: -31.976 Base-Backbone interact. energy: -0.200 local terms energy: -34.777603 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -6.505 flat angles C4'-P-C4' energy: -8.553 flat angles P-C4'-P energy: -4.401 tors. eta vs tors. theta energy: -5.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -68.056308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.056308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.056308 (E_RNA) where: Base-Base interactions energy: -26.434 where: short stacking energy: -23.098 Base-Backbone interact. energy: -0.117 local terms energy: -41.504937 where: bonds (distance) C4'-P energy: -9.395 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -9.870 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -6.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -57.605820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.605820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.605820 (E_RNA) where: Base-Base interactions energy: -21.196 where: short stacking energy: -21.196 Base-Backbone interact. energy: -0.082 local terms energy: -36.328050 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -7.654 flat angles C4'-P-C4' energy: -8.594 flat angles P-C4'-P energy: -5.110 tors. eta vs tors. theta energy: -6.143 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: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -79.784264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.784264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.784264 (E_RNA) where: Base-Base interactions energy: -44.725 where: short stacking energy: -22.495 Base-Backbone interact. energy: -0.009 local terms energy: -35.050345 where: bonds (distance) C4'-P energy: -9.725 bonds (distance) P-C4' energy: -6.836 flat angles C4'-P-C4' energy: -10.225 flat angles P-C4'-P energy: -5.720 tors. eta vs tors. theta energy: -2.544 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: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -58.770292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.770292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.770292 (E_RNA) where: Base-Base interactions energy: -25.277 where: short stacking energy: -19.458 Base-Backbone interact. energy: -0.106 local terms energy: -33.387186 where: bonds (distance) C4'-P energy: -3.459 bonds (distance) P-C4' energy: -10.358 flat angles C4'-P-C4' energy: -8.999 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -2.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -54.637375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.637375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.637375 (E_RNA) where: Base-Base interactions energy: -19.702 where: short stacking energy: -17.150 Base-Backbone interact. energy: -0.147 local terms energy: -34.788881 where: bonds (distance) C4'-P energy: -8.111 bonds (distance) P-C4' energy: -11.096 flat angles C4'-P-C4' energy: -10.332 flat angles P-C4'-P energy: -3.621 tors. eta vs tors. theta energy: -1.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -50.658258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.658258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.658258 (E_RNA) where: Base-Base interactions energy: -22.076 where: short stacking energy: -16.996 Base-Backbone interact. energy: 0.552 local terms energy: -29.134468 where: bonds (distance) C4'-P energy: -6.455 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -6.363 flat angles P-C4'-P energy: -2.398 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: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -46.638024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.638024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.638024 (E_RNA) where: Base-Base interactions energy: -23.171 where: short stacking energy: -17.534 Base-Backbone interact. energy: -0.092 local terms energy: -23.374529 where: bonds (distance) C4'-P energy: -7.664 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -2.896 flat angles P-C4'-P energy: -3.970 tors. eta vs tors. theta energy: 0.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -116.203855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.203855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.203855 (E_RNA) where: Base-Base interactions energy: -77.285 where: short stacking energy: -31.041 Base-Backbone interact. energy: -0.100 local terms energy: -38.818664 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -9.658 flat angles C4'-P-C4' energy: -8.326 flat angles P-C4'-P energy: -8.731 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: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -94.615311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.615311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.615311 (E_RNA) where: Base-Base interactions energy: -58.945 where: short stacking energy: -27.040 Base-Backbone interact. energy: -0.004 local terms energy: -35.667042 where: bonds (distance) C4'-P energy: -9.556 bonds (distance) P-C4' energy: -7.348 flat angles C4'-P-C4' energy: -8.667 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -3.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -108.321887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.321887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.321887 (E_RNA) where: Base-Base interactions energy: -70.217 where: short stacking energy: -28.676 Base-Backbone interact. energy: -0.085 local terms energy: -38.019636 where: bonds (distance) C4'-P energy: -8.881 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -9.275 flat angles P-C4'-P energy: -7.107 tors. eta vs tors. theta energy: -1.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -56.250914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.250914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.250914 (E_RNA) where: Base-Base interactions energy: -22.831 where: short stacking energy: -21.985 Base-Backbone interact. energy: -0.562 local terms energy: -32.858382 where: bonds (distance) C4'-P energy: -9.308 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -7.704 flat angles P-C4'-P energy: -5.530 tors. eta vs tors. theta energy: -1.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -92.328296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.328296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.328296 (E_RNA) where: Base-Base interactions energy: -52.232 where: short stacking energy: -24.938 Base-Backbone interact. energy: -0.089 local terms energy: -40.007269 where: bonds (distance) C4'-P energy: -7.639 bonds (distance) P-C4' energy: -10.097 flat angles C4'-P-C4' energy: -9.532 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -4.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -54.463375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.463375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.463375 (E_RNA) where: Base-Base interactions energy: -24.815 where: short stacking energy: -17.700 Base-Backbone interact. energy: -0.024 local terms energy: -29.624770 where: bonds (distance) C4'-P energy: -7.797 bonds (distance) P-C4' energy: -7.942 flat angles C4'-P-C4' energy: -4.846 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -1.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -62.681351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.681351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.681351 (E_RNA) where: Base-Base interactions energy: -26.430 where: short stacking energy: -24.144 Base-Backbone interact. energy: -0.013 local terms energy: -36.237647 where: bonds (distance) C4'-P energy: -8.092 bonds (distance) P-C4' energy: -6.843 flat angles C4'-P-C4' energy: -7.504 flat angles P-C4'-P energy: -7.220 tors. eta vs tors. theta energy: -6.579 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: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -53.246210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.246210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.246210 (E_RNA) where: Base-Base interactions energy: -28.279 where: short stacking energy: -26.706 Base-Backbone interact. energy: -0.184 local terms energy: -24.783920 where: bonds (distance) C4'-P energy: -6.314 bonds (distance) P-C4' energy: -8.908 flat angles C4'-P-C4' energy: -4.420 flat angles P-C4'-P energy: -1.325 tors. eta vs tors. theta energy: -3.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -54.911539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.911539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.911539 (E_RNA) where: Base-Base interactions energy: -20.320 where: short stacking energy: -18.910 Base-Backbone interact. energy: -0.329 local terms energy: -34.262314 where: bonds (distance) C4'-P energy: -6.439 bonds (distance) P-C4' energy: -9.373 flat angles C4'-P-C4' energy: -8.753 flat angles P-C4'-P energy: -3.350 tors. eta vs tors. theta energy: -6.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -50.286695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.286695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.286695 (E_RNA) where: Base-Base interactions energy: -16.972 where: short stacking energy: -16.972 Base-Backbone interact. energy: -0.111 local terms energy: -33.203916 where: bonds (distance) C4'-P energy: -5.065 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -7.738 flat angles P-C4'-P energy: -5.671 tors. eta vs tors. theta energy: -3.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -115.579348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.579348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.579348 (E_RNA) where: Base-Base interactions energy: -83.935 where: short stacking energy: -30.591 Base-Backbone interact. energy: -0.115 local terms energy: -31.529200 where: bonds (distance) C4'-P energy: -7.390 bonds (distance) P-C4' energy: -9.411 flat angles C4'-P-C4' energy: -4.904 flat angles P-C4'-P energy: -5.022 tors. eta vs tors. theta energy: -4.802 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: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -106.341450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.341450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.341450 (E_RNA) where: Base-Base interactions energy: -71.104 where: short stacking energy: -26.792 Base-Backbone interact. energy: -0.064 local terms energy: -35.173019 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -8.673 flat angles P-C4'-P energy: -6.103 tors. eta vs tors. theta energy: -3.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -92.569933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.569933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.569933 (E_RNA) where: Base-Base interactions energy: -54.096 where: short stacking energy: -27.522 Base-Backbone interact. energy: -0.007 local terms energy: -38.467142 where: bonds (distance) C4'-P energy: -9.386 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -8.271 flat angles P-C4'-P energy: -5.157 tors. eta vs tors. theta energy: -4.521 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: 127 Temperature: 1.050000 Total energy: -95.224266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.224266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.224266 (E_RNA) where: Base-Base interactions energy: -54.503 where: short stacking energy: -28.009 Base-Backbone interact. energy: -0.001 local terms energy: -40.720214 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -10.236 flat angles C4'-P-C4' energy: -10.106 flat angles P-C4'-P energy: -2.883 tors. eta vs tors. theta energy: -7.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -63.793836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.793836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.793836 (E_RNA) where: Base-Base interactions energy: -24.189 where: short stacking energy: -22.741 Base-Backbone interact. energy: -0.010 local terms energy: -39.594087 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -8.631 flat angles P-C4'-P energy: -6.049 tors. eta vs tors. theta energy: -4.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -56.395639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.395639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.395639 (E_RNA) where: Base-Base interactions energy: -18.674 where: short stacking energy: -11.404 Base-Backbone interact. energy: -0.184 local terms energy: -37.537459 where: bonds (distance) C4'-P energy: -10.003 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -9.460 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: 0.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -51.103741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.103741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.103741 (E_RNA) where: Base-Base interactions energy: -18.844 where: short stacking energy: -18.744 Base-Backbone interact. energy: -0.046 local terms energy: -32.213507 where: bonds (distance) C4'-P energy: -7.213 bonds (distance) P-C4' energy: -6.767 flat angles C4'-P-C4' energy: -7.065 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -4.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -62.010237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.010237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.010237 (E_RNA) where: Base-Base interactions energy: -21.855 where: short stacking energy: -17.766 Base-Backbone interact. energy: -0.088 local terms energy: -40.067085 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -9.037 flat angles C4'-P-C4' energy: -10.335 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -2.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -60.959426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.959426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.959426 (E_RNA) where: Base-Base interactions energy: -26.924 where: short stacking energy: -20.427 Base-Backbone interact. energy: -0.131 local terms energy: -33.903623 where: bonds (distance) C4'-P energy: -7.958 bonds (distance) P-C4' energy: -8.349 flat angles C4'-P-C4' energy: -9.571 flat angles P-C4'-P energy: -5.787 tors. eta vs tors. theta energy: -2.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -47.511561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.511561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.511561 (E_RNA) where: Base-Base interactions energy: -19.901 where: short stacking energy: -19.901 Base-Backbone interact. energy: -0.005 local terms energy: -27.605914 where: bonds (distance) C4'-P energy: -2.758 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -7.208 flat angles P-C4'-P energy: -2.994 tors. eta vs tors. theta energy: -4.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -113.183008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.183008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.183008 (E_RNA) where: Base-Base interactions energy: -80.687 where: short stacking energy: -31.781 Base-Backbone interact. energy: -0.479 local terms energy: -32.016633 where: bonds (distance) C4'-P energy: -7.177 bonds (distance) P-C4' energy: -6.578 flat angles C4'-P-C4' energy: -8.874 flat angles P-C4'-P energy: -6.030 tors. eta vs tors. theta energy: -3.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -104.047461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.047461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.047461 (E_RNA) where: Base-Base interactions energy: -68.282 where: short stacking energy: -32.321 Base-Backbone interact. energy: -0.021 local terms energy: -35.744240 where: bonds (distance) C4'-P energy: -8.302 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -7.968 flat angles P-C4'-P energy: -5.828 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: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -92.898741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.898741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.898741 (E_RNA) where: Base-Base interactions energy: -55.324 where: short stacking energy: -29.883 Base-Backbone interact. energy: 0.470 local terms energy: -38.044970 where: bonds (distance) C4'-P energy: -6.655 bonds (distance) P-C4' energy: -9.150 flat angles C4'-P-C4' energy: -10.226 flat angles P-C4'-P energy: -6.048 tors. eta vs tors. theta energy: -5.966 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: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -93.981002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.981002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.981002 (E_RNA) where: Base-Base interactions energy: -59.169 where: short stacking energy: -26.675 Base-Backbone interact. energy: -0.303 local terms energy: -34.508539 where: bonds (distance) C4'-P energy: -7.482 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -5.732 flat angles P-C4'-P energy: -4.619 tors. eta vs tors. theta energy: -5.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -69.109285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.109285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.109285 (E_RNA) where: Base-Base interactions energy: -34.132 where: short stacking energy: -13.742 Base-Backbone interact. energy: -0.669 local terms energy: -34.307925 where: bonds (distance) C4'-P energy: -8.030 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -8.404 flat angles P-C4'-P energy: -5.613 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: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -63.504754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.504754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.504754 (E_RNA) where: Base-Base interactions energy: -28.401 where: short stacking energy: -24.321 Base-Backbone interact. energy: -0.023 local terms energy: -35.081312 where: bonds (distance) C4'-P energy: -8.529 bonds (distance) P-C4' energy: -8.203 flat angles C4'-P-C4' energy: -7.009 flat angles P-C4'-P energy: -5.816 tors. eta vs tors. theta energy: -5.524 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: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -50.883895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.883895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.883895 (E_RNA) where: Base-Base interactions energy: -17.101 where: short stacking energy: -17.101 Base-Backbone interact. energy: -0.088 local terms energy: -33.695065 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -5.819 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -0.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -52.875951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.875951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.875951 (E_RNA) where: Base-Base interactions energy: -21.570 where: short stacking energy: -18.409 Base-Backbone interact. energy: -0.024 local terms energy: -31.282377 where: bonds (distance) C4'-P energy: -8.153 bonds (distance) P-C4' energy: -7.831 flat angles C4'-P-C4' energy: -8.220 flat angles P-C4'-P energy: -6.119 tors. eta vs tors. theta energy: -0.958 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: 128 Temperature: 1.300000 Total energy: -51.204044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.204044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.204044 (E_RNA) where: Base-Base interactions energy: -22.490 where: short stacking energy: -20.208 Base-Backbone interact. energy: -0.023 local terms energy: -28.690911 where: bonds (distance) C4'-P energy: -6.944 bonds (distance) P-C4' energy: -5.050 flat angles C4'-P-C4' energy: -8.917 flat angles P-C4'-P energy: -5.209 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: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -47.751618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.751618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.751618 (E_RNA) where: Base-Base interactions energy: -17.764 where: short stacking energy: -17.764 Base-Backbone interact. energy: -0.092 local terms energy: -29.896222 where: bonds (distance) C4'-P energy: -8.189 bonds (distance) P-C4' energy: -4.337 flat angles C4'-P-C4' energy: -9.763 flat angles P-C4'-P energy: -5.193 tors. eta vs tors. theta energy: -2.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -112.653205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.653205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.653205 (E_RNA) where: Base-Base interactions energy: -74.911 where: short stacking energy: -24.729 Base-Backbone interact. energy: -0.102 local terms energy: -37.640291 where: bonds (distance) C4'-P energy: -8.571 bonds (distance) P-C4' energy: -9.911 flat angles C4'-P-C4' energy: -6.791 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -4.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -99.833967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.833967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.833967 (E_RNA) where: Base-Base interactions energy: -62.255 where: short stacking energy: -34.625 Base-Backbone interact. energy: -0.111 local terms energy: -37.467640 where: bonds (distance) C4'-P energy: -5.134 bonds (distance) P-C4' energy: -10.178 flat angles C4'-P-C4' energy: -7.163 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: -7.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -75.753981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.753981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.753981 (E_RNA) where: Base-Base interactions energy: -40.023 where: short stacking energy: -24.820 Base-Backbone interact. energy: -0.000 local terms energy: -35.730976 where: bonds (distance) C4'-P energy: -8.446 bonds (distance) P-C4' energy: -8.358 flat angles C4'-P-C4' energy: -8.900 flat angles P-C4'-P energy: -3.486 tors. eta vs tors. theta energy: -6.541 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: 129 Temperature: 1.050000 Total energy: -75.022138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.022138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.022138 (E_RNA) where: Base-Base interactions energy: -34.722 where: short stacking energy: -25.086 Base-Backbone interact. energy: -0.056 local terms energy: -40.243842 where: bonds (distance) C4'-P energy: -8.756 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -8.453 flat angles P-C4'-P energy: -5.886 tors. eta vs tors. theta energy: -5.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -86.467639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.467639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.467639 (E_RNA) where: Base-Base interactions energy: -46.710 where: short stacking energy: -27.283 Base-Backbone interact. energy: -1.057 local terms energy: -38.700788 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -9.373 flat angles C4'-P-C4' energy: -8.080 flat angles P-C4'-P energy: -3.894 tors. eta vs tors. theta energy: -7.993 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: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -66.886298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.886298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.886298 (E_RNA) where: Base-Base interactions energy: -28.278 where: short stacking energy: -17.834 Base-Backbone interact. energy: -0.008 local terms energy: -38.599467 where: bonds (distance) C4'-P energy: -7.325 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -6.632 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: -6.834 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: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -62.038670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.038670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.038670 (E_RNA) where: Base-Base interactions energy: -29.262 where: short stacking energy: -29.262 Base-Backbone interact. energy: -0.054 local terms energy: -32.722624 where: bonds (distance) C4'-P energy: -4.935 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -6.005 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: -4.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -55.886311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.886311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.886311 (E_RNA) where: Base-Base interactions energy: -18.386 where: short stacking energy: -18.386 Base-Backbone interact. energy: -0.043 local terms energy: -37.457856 where: bonds (distance) C4'-P energy: -8.740 bonds (distance) P-C4' energy: -10.324 flat angles C4'-P-C4' energy: -8.770 flat angles P-C4'-P energy: -3.737 tors. eta vs tors. theta energy: -5.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -50.271472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.271472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.271472 (E_RNA) where: Base-Base interactions energy: -19.692 where: short stacking energy: -19.520 Base-Backbone interact. energy: -0.344 local terms energy: -30.235698 where: bonds (distance) C4'-P energy: -6.413 bonds (distance) P-C4' energy: -8.893 flat angles C4'-P-C4' energy: -9.369 flat angles P-C4'-P energy: -3.626 tors. eta vs tors. theta energy: -1.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -51.719338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.719338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.719338 (E_RNA) where: Base-Base interactions energy: -16.307 where: short stacking energy: -16.307 Base-Backbone interact. energy: -0.020 local terms energy: -35.392282 where: bonds (distance) C4'-P energy: -4.051 bonds (distance) P-C4' energy: -8.773 flat angles C4'-P-C4' energy: -7.969 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -6.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -104.871475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.871475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.871475 (E_RNA) where: Base-Base interactions energy: -66.040 where: short stacking energy: -31.685 Base-Backbone interact. energy: -0.000 local terms energy: -38.831449 where: bonds (distance) C4'-P energy: -8.741 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -8.951 flat angles P-C4'-P energy: -2.072 tors. eta vs tors. theta energy: -9.073 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: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -105.261796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.261796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.261796 (E_RNA) where: Base-Base interactions energy: -68.621 where: short stacking energy: -23.371 Base-Backbone interact. energy: 1.358 local terms energy: -37.998386 where: bonds (distance) C4'-P energy: -9.149 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -9.299 flat angles P-C4'-P energy: -4.534 tors. eta vs tors. theta energy: -5.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -68.477863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.477863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.477863 (E_RNA) where: Base-Base interactions energy: -27.537 where: short stacking energy: -28.212 Base-Backbone interact. energy: -0.003 local terms energy: -40.937553 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -9.365 flat angles P-C4'-P energy: -5.839 tors. eta vs tors. theta energy: -5.498 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: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -61.493086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.493086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.493086 (E_RNA) where: Base-Base interactions energy: -29.009 where: short stacking energy: -22.660 Base-Backbone interact. energy: 0.785 local terms energy: -33.268769 where: bonds (distance) C4'-P energy: -9.280 bonds (distance) P-C4' energy: -7.755 flat angles C4'-P-C4' energy: -8.206 flat angles P-C4'-P energy: -6.001 tors. eta vs tors. theta energy: -2.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -84.741489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.741489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.741489 (E_RNA) where: Base-Base interactions energy: -49.180 where: short stacking energy: -26.286 Base-Backbone interact. energy: -1.258 local terms energy: -34.303546 where: bonds (distance) C4'-P energy: -4.298 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -9.733 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -2.626 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: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -73.542127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.542127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.542127 (E_RNA) where: Base-Base interactions energy: -36.417 where: short stacking energy: -19.035 Base-Backbone interact. energy: -0.048 local terms energy: -37.076751 where: bonds (distance) C4'-P energy: -7.242 bonds (distance) P-C4' energy: -9.997 flat angles C4'-P-C4' energy: -9.112 flat angles P-C4'-P energy: -4.545 tors. eta vs tors. theta energy: -6.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -59.987025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.987025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.987025 (E_RNA) where: Base-Base interactions energy: -26.566 where: short stacking energy: -17.351 Base-Backbone interact. energy: -0.014 local terms energy: -33.406317 where: bonds (distance) C4'-P energy: -6.902 bonds (distance) P-C4' energy: -8.580 flat angles C4'-P-C4' energy: -10.343 flat angles P-C4'-P energy: -6.454 tors. eta vs tors. theta energy: -1.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -60.119987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.119987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.119987 (E_RNA) where: Base-Base interactions energy: -26.869 where: short stacking energy: -21.637 Base-Backbone interact. energy: -0.099 local terms energy: -33.151555 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -7.682 flat angles C4'-P-C4' energy: -3.691 flat angles P-C4'-P energy: -4.975 tors. eta vs tors. theta energy: -6.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -51.497152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.497152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.497152 (E_RNA) where: Base-Base interactions energy: -20.655 where: short stacking energy: -13.667 Base-Backbone interact. energy: -0.617 local terms energy: -30.224309 where: bonds (distance) C4'-P energy: -8.188 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -2.581 flat angles P-C4'-P energy: -5.726 tors. eta vs tors. theta energy: -3.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -51.808065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.808065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.808065 (E_RNA) where: Base-Base interactions energy: -20.314 where: short stacking energy: -20.314 Base-Backbone interact. energy: -0.558 local terms energy: -30.935630 where: bonds (distance) C4'-P energy: -7.461 bonds (distance) P-C4' energy: -10.226 flat angles C4'-P-C4' energy: -7.013 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: 0.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -108.249339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.249339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.249339 (E_RNA) where: Base-Base interactions energy: -63.112 where: short stacking energy: -35.440 Base-Backbone interact. energy: -0.002 local terms energy: -45.135448 where: bonds (distance) C4'-P energy: -10.756 bonds (distance) P-C4' energy: -8.150 flat angles C4'-P-C4' energy: -9.839 flat angles P-C4'-P energy: -7.152 tors. eta vs tors. theta energy: -9.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -107.816820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.816820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.816820 (E_RNA) where: Base-Base interactions energy: -75.629 where: short stacking energy: -25.985 Base-Backbone interact. energy: -0.309 local terms energy: -31.878800 where: bonds (distance) C4'-P energy: -8.542 bonds (distance) P-C4' energy: -7.901 flat angles C4'-P-C4' energy: -7.424 flat angles P-C4'-P energy: -3.420 tors. eta vs tors. theta energy: -4.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -74.138028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.138028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.138028 (E_RNA) where: Base-Base interactions energy: -32.575 where: short stacking energy: -32.575 Base-Backbone interact. energy: -0.001 local terms energy: -41.562147 where: bonds (distance) C4'-P energy: -6.042 bonds (distance) P-C4' energy: -9.070 flat angles C4'-P-C4' energy: -10.989 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -9.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -84.419617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.419617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.419617 (E_RNA) where: Base-Base interactions energy: -46.036 where: short stacking energy: -26.798 Base-Backbone interact. energy: -0.050 local terms energy: -38.333466 where: bonds (distance) C4'-P energy: -8.686 bonds (distance) P-C4' energy: -8.362 flat angles C4'-P-C4' energy: -7.402 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -5.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -63.294906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.294906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.294906 (E_RNA) where: Base-Base interactions energy: -29.819 where: short stacking energy: -29.819 Base-Backbone interact. energy: -0.075 local terms energy: -33.400339 where: bonds (distance) C4'-P energy: -7.362 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -5.632 flat angles P-C4'-P energy: -4.685 tors. eta vs tors. theta energy: -5.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -53.166647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.166647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.166647 (E_RNA) where: Base-Base interactions energy: -18.783 where: short stacking energy: -18.783 Base-Backbone interact. energy: -0.106 local terms energy: -34.277921 where: bonds (distance) C4'-P energy: -8.061 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -9.260 flat angles P-C4'-P energy: -1.302 tors. eta vs tors. theta energy: -4.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -58.440005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.440005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.440005 (E_RNA) where: Base-Base interactions energy: -24.303 where: short stacking energy: -15.822 Base-Backbone interact. energy: -0.645 local terms energy: -33.491803 where: bonds (distance) C4'-P energy: -7.825 bonds (distance) P-C4' energy: -9.365 flat angles C4'-P-C4' energy: -9.013 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -0.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -51.223619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.223619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.223619 (E_RNA) where: Base-Base interactions energy: -16.757 where: short stacking energy: -16.757 Base-Backbone interact. energy: -0.049 local terms energy: -34.418198 where: bonds (distance) C4'-P energy: -9.345 bonds (distance) P-C4' energy: -9.708 flat angles C4'-P-C4' energy: -4.726 flat angles P-C4'-P energy: -4.385 tors. eta vs tors. theta energy: -6.255 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: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -65.763322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.763322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.763322 (E_RNA) where: Base-Base interactions energy: -35.498 where: short stacking energy: -24.184 Base-Backbone interact. energy: -0.007 local terms energy: -30.258566 where: bonds (distance) C4'-P energy: -4.725 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -4.453 flat angles P-C4'-P energy: -5.883 tors. eta vs tors. theta energy: -6.106 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: 131 Temperature: 1.350000 Total energy: -51.182583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.182583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.182583 (E_RNA) where: Base-Base interactions energy: -30.171 where: short stacking energy: -21.073 Base-Backbone interact. energy: -0.203 local terms energy: -20.808769 where: bonds (distance) C4'-P energy: -5.535 bonds (distance) P-C4' energy: -6.675 flat angles C4'-P-C4' energy: -5.863 flat angles P-C4'-P energy: -2.204 tors. eta vs tors. theta energy: -0.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -115.033838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.033838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.033838 (E_RNA) where: Base-Base interactions energy: -79.241 where: short stacking energy: -29.235 Base-Backbone interact. energy: -0.087 local terms energy: -35.705903 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -9.566 flat angles C4'-P-C4' energy: -9.461 flat angles P-C4'-P energy: -4.269 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: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -108.784200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.784200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.784200 (E_RNA) where: Base-Base interactions energy: -63.704 where: short stacking energy: -31.415 Base-Backbone interact. energy: -0.019 local terms energy: -45.061415 where: bonds (distance) C4'-P energy: -8.782 bonds (distance) P-C4' energy: -11.353 flat angles C4'-P-C4' energy: -8.860 flat angles P-C4'-P energy: -5.516 tors. eta vs tors. theta energy: -10.551 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: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -91.178076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.178076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.178076 (E_RNA) where: Base-Base interactions energy: -50.516 where: short stacking energy: -33.656 Base-Backbone interact. energy: -0.004 local terms energy: -40.658626 where: bonds (distance) C4'-P energy: -8.521 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -7.430 flat angles P-C4'-P energy: -5.060 tors. eta vs tors. theta energy: -8.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -61.082318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.082318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.082318 (E_RNA) where: Base-Base interactions energy: -26.338 where: short stacking energy: -26.149 Base-Backbone interact. energy: -0.083 local terms energy: -34.661769 where: bonds (distance) C4'-P energy: -7.895 bonds (distance) P-C4' energy: -7.484 flat angles C4'-P-C4' energy: -5.322 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -7.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -59.930100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.930100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.930100 (E_RNA) where: Base-Base interactions energy: -25.269 where: short stacking energy: -23.642 Base-Backbone interact. energy: -0.016 local terms energy: -34.645864 where: bonds (distance) C4'-P energy: -8.137 bonds (distance) P-C4' energy: -8.454 flat angles C4'-P-C4' energy: -7.542 flat angles P-C4'-P energy: -6.475 tors. eta vs tors. theta energy: -4.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -52.590165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.590165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.590165 (E_RNA) where: Base-Base interactions energy: -24.537 where: short stacking energy: -24.537 Base-Backbone interact. energy: -0.007 local terms energy: -28.046011 where: bonds (distance) C4'-P energy: -7.163 bonds (distance) P-C4' energy: -7.464 flat angles C4'-P-C4' energy: -7.182 flat angles P-C4'-P energy: -4.189 tors. eta vs tors. theta energy: -2.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -59.229117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.229117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.229117 (E_RNA) where: Base-Base interactions energy: -34.438 where: short stacking energy: -15.573 Base-Backbone interact. energy: -0.181 local terms energy: -24.610134 where: bonds (distance) C4'-P energy: -8.746 bonds (distance) P-C4' energy: -8.635 flat angles C4'-P-C4' energy: -4.253 flat angles P-C4'-P energy: -2.196 tors. eta vs tors. theta energy: -0.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -55.663620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.663620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.663620 (E_RNA) where: Base-Base interactions energy: -22.208 where: short stacking energy: -22.208 Base-Backbone interact. energy: -0.036 local terms energy: -33.418959 where: bonds (distance) C4'-P energy: -7.772 bonds (distance) P-C4' energy: -8.178 flat angles C4'-P-C4' energy: -6.848 flat angles P-C4'-P energy: -5.240 tors. eta vs tors. theta energy: -5.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -46.994438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.994438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.994438 (E_RNA) where: Base-Base interactions energy: -17.542 where: short stacking energy: -15.374 Base-Backbone interact. energy: -0.088 local terms energy: -29.363836 where: bonds (distance) C4'-P energy: -8.438 bonds (distance) P-C4' energy: -8.462 flat angles C4'-P-C4' energy: -6.906 flat angles P-C4'-P energy: -6.547 tors. eta vs tors. theta energy: 0.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -52.723115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.723115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.723115 (E_RNA) where: Base-Base interactions energy: -20.591 where: short stacking energy: -17.001 Base-Backbone interact. energy: -0.021 local terms energy: -32.111968 where: bonds (distance) C4'-P energy: -6.626 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -9.806 flat angles P-C4'-P energy: -5.187 tors. eta vs tors. theta energy: -1.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -109.806446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.806446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.806446 (E_RNA) where: Base-Base interactions energy: -73.861 where: short stacking energy: -23.277 Base-Backbone interact. energy: -0.137 local terms energy: -35.808233 where: bonds (distance) C4'-P energy: -8.640 bonds (distance) P-C4' energy: -9.936 flat angles C4'-P-C4' energy: -7.184 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -1.925 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: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -101.739980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.739980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.739980 (E_RNA) where: Base-Base interactions energy: -67.508 where: short stacking energy: -27.775 Base-Backbone interact. energy: -0.024 local terms energy: -34.207723 where: bonds (distance) C4'-P energy: -8.454 bonds (distance) P-C4' energy: -8.558 flat angles C4'-P-C4' energy: -9.172 flat angles P-C4'-P energy: -4.236 tors. eta vs tors. theta energy: -3.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -99.523924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.523924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.523924 (E_RNA) where: Base-Base interactions energy: -61.220 where: short stacking energy: -28.917 Base-Backbone interact. energy: -0.003 local terms energy: -38.300630 where: bonds (distance) C4'-P energy: -8.782 bonds (distance) P-C4' energy: -7.765 flat angles C4'-P-C4' energy: -6.953 flat angles P-C4'-P energy: -5.182 tors. eta vs tors. theta energy: -9.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -62.503506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.503506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.503506 (E_RNA) where: Base-Base interactions energy: -23.297 where: short stacking energy: -23.297 Base-Backbone interact. energy: -0.016 local terms energy: -39.190273 where: bonds (distance) C4'-P energy: -4.936 bonds (distance) P-C4' energy: -9.576 flat angles C4'-P-C4' energy: -10.530 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -6.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -65.903055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.903055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.903055 (E_RNA) where: Base-Base interactions energy: -26.188 where: short stacking energy: -26.188 Base-Backbone interact. energy: -0.094 local terms energy: -39.621367 where: bonds (distance) C4'-P energy: -9.135 bonds (distance) P-C4' energy: -9.051 flat angles C4'-P-C4' energy: -8.266 flat angles P-C4'-P energy: -5.839 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: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -62.632181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.632181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.632181 (E_RNA) where: Base-Base interactions energy: -28.589 where: short stacking energy: -23.573 Base-Backbone interact. energy: -0.088 local terms energy: -33.955600 where: bonds (distance) C4'-P energy: -7.033 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -8.690 flat angles P-C4'-P energy: -4.406 tors. eta vs tors. theta energy: -6.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -58.200312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.200312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.200312 (E_RNA) where: Base-Base interactions energy: -25.439 where: short stacking energy: -25.439 Base-Backbone interact. energy: 0.210 local terms energy: -32.971259 where: bonds (distance) C4'-P energy: -5.556 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -8.768 flat angles P-C4'-P energy: -5.643 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: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -59.474655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.474655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.474655 (E_RNA) where: Base-Base interactions energy: -21.593 where: short stacking energy: -17.952 Base-Backbone interact. energy: -0.034 local terms energy: -37.847771 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -9.637 flat angles P-C4'-P energy: -4.898 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: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -52.419314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.419314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.419314 (E_RNA) where: Base-Base interactions energy: -19.444 where: short stacking energy: -17.433 Base-Backbone interact. energy: -0.015 local terms energy: -32.960833 where: bonds (distance) C4'-P energy: -8.757 bonds (distance) P-C4' energy: -6.864 flat angles C4'-P-C4' energy: -8.991 flat angles P-C4'-P energy: -2.799 tors. eta vs tors. theta energy: -5.550 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: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -54.441675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.441675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.441675 (E_RNA) where: Base-Base interactions energy: -25.274 where: short stacking energy: -15.809 Base-Backbone interact. energy: -0.118 local terms energy: -29.050319 where: bonds (distance) C4'-P energy: -5.437 bonds (distance) P-C4' energy: -9.389 flat angles C4'-P-C4' energy: -6.177 flat angles P-C4'-P energy: -5.109 tors. eta vs tors. theta energy: -2.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -109.629205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.629205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.629205 (E_RNA) where: Base-Base interactions energy: -74.680 where: short stacking energy: -28.492 Base-Backbone interact. energy: -0.396 local terms energy: -34.553086 where: bonds (distance) C4'-P energy: -8.613 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -6.291 flat angles P-C4'-P energy: -5.997 tors. eta vs tors. theta energy: -3.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -108.725898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.725898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.725898 (E_RNA) where: Base-Base interactions energy: -75.500 where: short stacking energy: -27.170 Base-Backbone interact. energy: 0.962 local terms energy: -34.187227 where: bonds (distance) C4'-P energy: -8.903 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -2.493 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -4.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -71.957945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.957945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.957945 (E_RNA) where: Base-Base interactions energy: -40.906 where: short stacking energy: -21.947 Base-Backbone interact. energy: -0.091 local terms energy: -30.961149 where: bonds (distance) C4'-P energy: -8.343 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -7.768 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: 1.295 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: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -95.911003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.911003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.911003 (E_RNA) where: Base-Base interactions energy: -55.433 where: short stacking energy: -28.809 Base-Backbone interact. energy: -0.414 local terms energy: -40.063589 where: bonds (distance) C4'-P energy: -8.840 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -7.717 flat angles P-C4'-P energy: -3.607 tors. eta vs tors. theta energy: -9.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -77.725894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.725894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.725894 (E_RNA) where: Base-Base interactions energy: -46.403 where: short stacking energy: -23.132 Base-Backbone interact. energy: -0.076 local terms energy: -31.246619 where: bonds (distance) C4'-P energy: -9.374 bonds (distance) P-C4' energy: -9.052 flat angles C4'-P-C4' energy: -4.666 flat angles P-C4'-P energy: -4.683 tors. eta vs tors. theta energy: -3.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -65.812007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.812007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.812007 (E_RNA) where: Base-Base interactions energy: -25.778 where: short stacking energy: -23.302 Base-Backbone interact. energy: -0.000 local terms energy: -40.033870 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -9.084 flat angles P-C4'-P energy: -5.568 tors. eta vs tors. theta energy: -5.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -69.270740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.270740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.270740 (E_RNA) where: Base-Base interactions energy: -27.978 where: short stacking energy: -27.978 Base-Backbone interact. energy: -0.023 local terms energy: -41.270319 where: bonds (distance) C4'-P energy: -9.903 bonds (distance) P-C4' energy: -10.000 flat angles C4'-P-C4' energy: -9.578 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: -6.039 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: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -54.548455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.548455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.548455 (E_RNA) where: Base-Base interactions energy: -24.580 where: short stacking energy: -23.077 Base-Backbone interact. energy: -0.014 local terms energy: -29.954636 where: bonds (distance) C4'-P energy: -9.226 bonds (distance) P-C4' energy: -7.294 flat angles C4'-P-C4' energy: -7.758 flat angles P-C4'-P energy: -2.377 tors. eta vs tors. theta energy: -3.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -57.479550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.479550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.479550 (E_RNA) where: Base-Base interactions energy: -25.196 where: short stacking energy: -15.512 Base-Backbone interact. energy: -0.065 local terms energy: -32.218069 where: bonds (distance) C4'-P energy: -8.794 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -7.211 flat angles P-C4'-P energy: -3.052 tors. eta vs tors. theta energy: -4.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -50.618148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.618148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.618148 (E_RNA) where: Base-Base interactions energy: -18.907 where: short stacking energy: -11.561 Base-Backbone interact. energy: -0.045 local terms energy: -31.666032 where: bonds (distance) C4'-P energy: -9.218 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -7.928 flat angles P-C4'-P energy: -2.837 tors. eta vs tors. theta energy: -2.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -120.461365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.461365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.461365 (E_RNA) where: Base-Base interactions energy: -90.753 where: short stacking energy: -32.338 Base-Backbone interact. energy: -0.120 local terms energy: -29.588047 where: bonds (distance) C4'-P energy: -6.405 bonds (distance) P-C4' energy: -7.512 flat angles C4'-P-C4' energy: -7.910 flat angles P-C4'-P energy: -4.043 tors. eta vs tors. theta energy: -3.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -111.527608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.527608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.527608 (E_RNA) where: Base-Base interactions energy: -72.706 where: short stacking energy: -27.508 Base-Backbone interact. energy: -0.535 local terms energy: -38.286476 where: bonds (distance) C4'-P energy: -8.633 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -7.143 flat angles P-C4'-P energy: -8.224 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: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -65.627527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.627527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.627527 (E_RNA) where: Base-Base interactions energy: -30.574 where: short stacking energy: -17.419 Base-Backbone interact. energy: -0.339 local terms energy: -34.714839 where: bonds (distance) C4'-P energy: -8.410 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -8.528 flat angles P-C4'-P energy: -6.311 tors. eta vs tors. theta energy: -3.040 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: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -95.980834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.980834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.980834 (E_RNA) where: Base-Base interactions energy: -66.709 where: short stacking energy: -34.816 Base-Backbone interact. energy: -0.234 local terms energy: -29.038309 where: bonds (distance) C4'-P energy: -6.104 bonds (distance) P-C4' energy: -7.815 flat angles C4'-P-C4' energy: -9.742 flat angles P-C4'-P energy: 1.616 tors. eta vs tors. theta energy: -6.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -65.955863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.955863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.955863 (E_RNA) where: Base-Base interactions energy: -26.462 where: short stacking energy: -26.342 Base-Backbone interact. energy: -0.072 local terms energy: -39.421184 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -10.116 flat angles C4'-P-C4' energy: -9.025 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -3.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -61.061657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.061657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.061657 (E_RNA) where: Base-Base interactions energy: -27.756 where: short stacking energy: -16.877 Base-Backbone interact. energy: -0.002 local terms energy: -33.304268 where: bonds (distance) C4'-P energy: -9.179 bonds (distance) P-C4' energy: -7.512 flat angles C4'-P-C4' energy: -9.040 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: -0.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -55.399152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.399152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.399152 (E_RNA) where: Base-Base interactions energy: -20.965 where: short stacking energy: -15.335 Base-Backbone interact. energy: -0.028 local terms energy: -34.405856 where: bonds (distance) C4'-P energy: -8.227 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -5.549 flat angles P-C4'-P energy: -5.844 tors. eta vs tors. theta energy: -4.112 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: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -57.974189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.974189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.974189 (E_RNA) where: Base-Base interactions energy: -19.166 where: short stacking energy: -19.166 Base-Backbone interact. energy: -0.011 local terms energy: -38.797099 where: bonds (distance) C4'-P energy: -8.587 bonds (distance) P-C4' energy: -10.647 flat angles C4'-P-C4' energy: -8.776 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -4.063 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: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -58.275056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.275056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.275056 (E_RNA) where: Base-Base interactions energy: -21.285 where: short stacking energy: -20.268 Base-Backbone interact. energy: -0.004 local terms energy: -36.985257 where: bonds (distance) C4'-P energy: -8.935 bonds (distance) P-C4' energy: -9.482 flat angles C4'-P-C4' energy: -7.930 flat angles P-C4'-P energy: -4.517 tors. eta vs tors. theta energy: -6.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -51.469413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.469413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.469413 (E_RNA) where: Base-Base interactions energy: -24.699 where: short stacking energy: -10.898 Base-Backbone interact. energy: -0.181 local terms energy: -26.589365 where: bonds (distance) C4'-P energy: -9.254 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -8.854 flat angles P-C4'-P energy: 0.431 tors. eta vs tors. theta energy: 1.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -115.226200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.226200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.226200 (E_RNA) where: Base-Base interactions energy: -78.689 where: short stacking energy: -27.584 Base-Backbone interact. energy: -0.151 local terms energy: -36.386920 where: bonds (distance) C4'-P energy: -8.401 bonds (distance) P-C4' energy: -8.890 flat angles C4'-P-C4' energy: -7.624 flat angles P-C4'-P energy: -7.243 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: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -110.212356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.212356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.212356 (E_RNA) where: Base-Base interactions energy: -69.056 where: short stacking energy: -29.991 Base-Backbone interact. energy: -0.742 local terms energy: -40.414539 where: bonds (distance) C4'-P energy: -9.370 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -9.977 flat angles P-C4'-P energy: -4.211 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: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -95.695024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.695024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.695024 (E_RNA) where: Base-Base interactions energy: -52.553 where: short stacking energy: -30.589 Base-Backbone interact. energy: -0.005 local terms energy: -43.136274 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -10.451 flat angles P-C4'-P energy: -3.318 tors. eta vs tors. theta energy: -8.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -76.729284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.729284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.729284 (E_RNA) where: Base-Base interactions energy: -37.629 where: short stacking energy: -31.311 Base-Backbone interact. energy: -0.014 local terms energy: -39.085948 where: bonds (distance) C4'-P energy: -6.662 bonds (distance) P-C4' energy: -9.911 flat angles C4'-P-C4' energy: -10.074 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -5.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -65.993347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.993347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.993347 (E_RNA) where: Base-Base interactions energy: -27.355 where: short stacking energy: -19.623 Base-Backbone interact. energy: -0.006 local terms energy: -38.632146 where: bonds (distance) C4'-P energy: -8.702 bonds (distance) P-C4' energy: -9.049 flat angles C4'-P-C4' energy: -7.995 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -5.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -59.125772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.125772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.125772 (E_RNA) where: Base-Base interactions energy: -20.082 where: short stacking energy: -16.427 Base-Backbone interact. energy: -0.028 local terms energy: -39.014997 where: bonds (distance) C4'-P energy: -9.999 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -9.122 flat angles P-C4'-P energy: -5.179 tors. eta vs tors. theta energy: -4.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -60.446700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.446700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.446700 (E_RNA) where: Base-Base interactions energy: -25.670 where: short stacking energy: -24.567 Base-Backbone interact. energy: -0.096 local terms energy: -34.679883 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -6.625 flat angles C4'-P-C4' energy: -8.479 flat angles P-C4'-P energy: -5.288 tors. eta vs tors. theta energy: -4.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -60.737031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.737031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.737031 (E_RNA) where: Base-Base interactions energy: -26.734 where: short stacking energy: -16.431 Base-Backbone interact. energy: 0.248 local terms energy: -34.250586 where: bonds (distance) C4'-P energy: -7.929 bonds (distance) P-C4' energy: -8.652 flat angles C4'-P-C4' energy: -8.472 flat angles P-C4'-P energy: -4.458 tors. eta vs tors. theta energy: -4.741 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: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -50.577173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.577173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.577173 (E_RNA) where: Base-Base interactions energy: -24.914 where: short stacking energy: -24.796 Base-Backbone interact. energy: -0.002 local terms energy: -25.661419 where: bonds (distance) C4'-P energy: -5.105 bonds (distance) P-C4' energy: -8.809 flat angles C4'-P-C4' energy: -7.677 flat angles P-C4'-P energy: -3.369 tors. eta vs tors. theta energy: -0.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -50.018433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.018433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.018433 (E_RNA) where: Base-Base interactions energy: -13.915 where: short stacking energy: -13.915 Base-Backbone interact. energy: -0.123 local terms energy: -35.979685 where: bonds (distance) C4'-P energy: -10.624 bonds (distance) P-C4' energy: -9.140 flat angles C4'-P-C4' energy: -9.594 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -1.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -107.971462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.971462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.971462 (E_RNA) where: Base-Base interactions energy: -71.225 where: short stacking energy: -25.949 Base-Backbone interact. energy: -0.641 local terms energy: -36.105331 where: bonds (distance) C4'-P energy: -9.262 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -6.316 flat angles P-C4'-P energy: -6.557 tors. eta vs tors. theta energy: -4.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -96.981745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.981745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.981745 (E_RNA) where: Base-Base interactions energy: -53.714 where: short stacking energy: -29.827 Base-Backbone interact. energy: -0.033 local terms energy: -43.235024 where: bonds (distance) C4'-P energy: -9.291 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -9.154 flat angles P-C4'-P energy: -4.644 tors. eta vs tors. theta energy: -9.702 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: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -95.091127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.091127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.091127 (E_RNA) where: Base-Base interactions energy: -61.923 where: short stacking energy: -21.540 Base-Backbone interact. energy: -0.838 local terms energy: -32.330418 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -8.138 flat angles C4'-P-C4' energy: -7.666 flat angles P-C4'-P energy: -7.243 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: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -63.865040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.865040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.865040 (E_RNA) where: Base-Base interactions energy: -31.144 where: short stacking energy: -23.009 Base-Backbone interact. energy: -0.001 local terms energy: -32.719901 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -8.886 flat angles C4'-P-C4' energy: -5.040 flat angles P-C4'-P energy: -5.615 tors. eta vs tors. theta energy: -3.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -56.724836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.724836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.724836 (E_RNA) where: Base-Base interactions energy: -22.994 where: short stacking energy: -22.869 Base-Backbone interact. energy: -0.004 local terms energy: -33.727004 where: bonds (distance) C4'-P energy: -8.980 bonds (distance) P-C4' energy: -10.101 flat angles C4'-P-C4' energy: -7.930 flat angles P-C4'-P energy: -2.674 tors. eta vs tors. theta energy: -4.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -81.550777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.550777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.550777 (E_RNA) where: Base-Base interactions energy: -48.539 where: short stacking energy: -24.278 Base-Backbone interact. energy: -0.003 local terms energy: -33.009626 where: bonds (distance) C4'-P energy: -6.545 bonds (distance) P-C4' energy: -9.784 flat angles C4'-P-C4' energy: -5.257 flat angles P-C4'-P energy: -3.491 tors. eta vs tors. theta energy: -7.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -52.925624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.925624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.925624 (E_RNA) where: Base-Base interactions energy: -18.204 where: short stacking energy: -18.204 Base-Backbone interact. energy: -0.000 local terms energy: -34.721839 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -10.652 flat angles C4'-P-C4' energy: -9.464 flat angles P-C4'-P energy: -3.462 tors. eta vs tors. theta energy: -1.169 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: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -57.256943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.256943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.256943 (E_RNA) where: Base-Base interactions energy: -26.917 where: short stacking energy: -25.352 Base-Backbone interact. energy: -0.000 local terms energy: -30.339622 where: bonds (distance) C4'-P energy: -8.037 bonds (distance) P-C4' energy: -6.444 flat angles C4'-P-C4' energy: -3.991 flat angles P-C4'-P energy: -5.811 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: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -51.610215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.610215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.610215 (E_RNA) where: Base-Base interactions energy: -20.378 where: short stacking energy: -18.330 Base-Backbone interact. energy: -0.025 local terms energy: -31.207672 where: bonds (distance) C4'-P energy: -7.709 bonds (distance) P-C4' energy: -8.653 flat angles C4'-P-C4' energy: -8.467 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: 1.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -45.113894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.113894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.113894 (E_RNA) where: Base-Base interactions energy: -17.873 where: short stacking energy: -15.583 Base-Backbone interact. energy: -0.137 local terms energy: -27.104339 where: bonds (distance) C4'-P energy: -8.811 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -6.554 flat angles P-C4'-P energy: -2.057 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: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -108.248032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.248032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.248032 (E_RNA) where: Base-Base interactions energy: -69.701 where: short stacking energy: -31.033 Base-Backbone interact. energy: -0.068 local terms energy: -38.478672 where: bonds (distance) C4'-P energy: -7.735 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -6.321 flat angles P-C4'-P energy: -6.115 tors. eta vs tors. theta energy: -7.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -96.584078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.584078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.584078 (E_RNA) where: Base-Base interactions energy: -57.976 where: short stacking energy: -28.975 Base-Backbone interact. energy: -0.521 local terms energy: -38.087542 where: bonds (distance) C4'-P energy: -7.506 bonds (distance) P-C4' energy: -8.209 flat angles C4'-P-C4' energy: -9.966 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -5.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -81.427105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.427105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.427105 (E_RNA) where: Base-Base interactions energy: -46.254 where: short stacking energy: -20.977 Base-Backbone interact. energy: -1.227 local terms energy: -33.946097 where: bonds (distance) C4'-P energy: -7.919 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -6.373 flat angles P-C4'-P energy: -5.750 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: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -71.931207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.931207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.931207 (E_RNA) where: Base-Base interactions energy: -33.712 where: short stacking energy: -29.297 Base-Backbone interact. energy: -0.004 local terms energy: -38.215539 where: bonds (distance) C4'-P energy: -5.064 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -8.440 flat angles P-C4'-P energy: -6.998 tors. eta vs tors. theta energy: -7.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -89.601900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.601900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.601900 (E_RNA) where: Base-Base interactions energy: -52.675 where: short stacking energy: -22.827 Base-Backbone interact. energy: -0.909 local terms energy: -36.017437 where: bonds (distance) C4'-P energy: -7.420 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -8.288 flat angles P-C4'-P energy: -5.231 tors. eta vs tors. theta energy: -7.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -62.222794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.222794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.222794 (E_RNA) where: Base-Base interactions energy: -22.474 where: short stacking energy: -22.474 Base-Backbone interact. energy: -0.063 local terms energy: -39.685844 where: bonds (distance) C4'-P energy: -6.650 bonds (distance) P-C4' energy: -10.125 flat angles C4'-P-C4' energy: -9.387 flat angles P-C4'-P energy: -6.890 tors. eta vs tors. theta energy: -6.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -59.557410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.557410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.557410 (E_RNA) where: Base-Base interactions energy: -27.110 where: short stacking energy: -23.290 Base-Backbone interact. energy: -0.000 local terms energy: -32.447064 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -9.475 flat angles P-C4'-P energy: -1.895 tors. eta vs tors. theta energy: -3.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -64.584840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.584840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.584840 (E_RNA) where: Base-Base interactions energy: -31.443 where: short stacking energy: -22.619 Base-Backbone interact. energy: -0.001 local terms energy: -33.140280 where: bonds (distance) C4'-P energy: -4.841 bonds (distance) P-C4' energy: -9.640 flat angles C4'-P-C4' energy: -7.925 flat angles P-C4'-P energy: -5.097 tors. eta vs tors. theta energy: -5.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -53.086573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.086573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.086573 (E_RNA) where: Base-Base interactions energy: -20.237 where: short stacking energy: -20.237 Base-Backbone interact. energy: -0.167 local terms energy: -32.682624 where: bonds (distance) C4'-P energy: -7.284 bonds (distance) P-C4' energy: -8.852 flat angles C4'-P-C4' energy: -6.030 flat angles P-C4'-P energy: -5.607 tors. eta vs tors. theta energy: -4.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -49.326488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.326488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.326488 (E_RNA) where: Base-Base interactions energy: -25.001 where: short stacking energy: -18.219 Base-Backbone interact. energy: -0.043 local terms energy: -24.282914 where: bonds (distance) C4'-P energy: -7.573 bonds (distance) P-C4' energy: -10.070 flat angles C4'-P-C4' energy: -5.034 flat angles P-C4'-P energy: -4.941 tors. eta vs tors. theta energy: 3.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -108.335345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.335345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.335345 (E_RNA) where: Base-Base interactions energy: -73.783 where: short stacking energy: -25.065 Base-Backbone interact. energy: -0.065 local terms energy: -34.488208 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -7.721 flat angles C4'-P-C4' energy: -5.360 flat angles P-C4'-P energy: -4.052 tors. eta vs tors. theta energy: -7.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -105.877206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.877206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.877206 (E_RNA) where: Base-Base interactions energy: -61.921 where: short stacking energy: -32.675 Base-Backbone interact. energy: -0.552 local terms energy: -43.403444 where: bonds (distance) C4'-P energy: -8.902 bonds (distance) P-C4' energy: -9.104 flat angles C4'-P-C4' energy: -9.092 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -8.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -67.270643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.270643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.270643 (E_RNA) where: Base-Base interactions energy: -31.189 where: short stacking energy: -24.598 Base-Backbone interact. energy: -0.168 local terms energy: -35.912885 where: bonds (distance) C4'-P energy: -5.373 bonds (distance) P-C4' energy: -9.972 flat angles C4'-P-C4' energy: -7.347 flat angles P-C4'-P energy: -4.738 tors. eta vs tors. theta energy: -8.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -97.456979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.456979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.456979 (E_RNA) where: Base-Base interactions energy: -58.282 where: short stacking energy: -28.257 Base-Backbone interact. energy: -0.004 local terms energy: -39.170985 where: bonds (distance) C4'-P energy: -7.027 bonds (distance) P-C4' energy: -8.234 flat angles C4'-P-C4' energy: -8.860 flat angles P-C4'-P energy: -4.873 tors. eta vs tors. theta energy: -10.176 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: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -73.002086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.002086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.002086 (E_RNA) where: Base-Base interactions energy: -31.797 where: short stacking energy: -30.118 Base-Backbone interact. energy: -0.087 local terms energy: -41.117622 where: bonds (distance) C4'-P energy: -8.666 bonds (distance) P-C4' energy: -10.000 flat angles C4'-P-C4' energy: -10.279 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: -5.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -62.626998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.626998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.626998 (E_RNA) where: Base-Base interactions energy: -19.305 where: short stacking energy: -19.305 Base-Backbone interact. energy: -0.085 local terms energy: -43.236297 where: bonds (distance) C4'-P energy: -7.283 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -10.680 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -6.478 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: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -57.438190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.438190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.438190 (E_RNA) where: Base-Base interactions energy: -24.092 where: short stacking energy: -22.976 Base-Backbone interact. energy: -0.785 local terms energy: -32.561449 where: bonds (distance) C4'-P energy: -8.774 bonds (distance) P-C4' energy: -7.677 flat angles C4'-P-C4' energy: -8.895 flat angles P-C4'-P energy: -6.213 tors. eta vs tors. theta energy: -1.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -56.950622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.950622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.950622 (E_RNA) where: Base-Base interactions energy: -28.093 where: short stacking energy: -22.197 Base-Backbone interact. energy: -0.095 local terms energy: -28.762926 where: bonds (distance) C4'-P energy: -6.654 bonds (distance) P-C4' energy: -8.686 flat angles C4'-P-C4' energy: -8.668 flat angles P-C4'-P energy: -1.518 tors. eta vs tors. theta energy: -3.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -60.326507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.326507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.326507 (E_RNA) where: Base-Base interactions energy: -28.120 where: short stacking energy: -20.945 Base-Backbone interact. energy: 0.006 local terms energy: -32.212448 where: bonds (distance) C4'-P energy: -7.017 bonds (distance) P-C4' energy: -9.732 flat angles C4'-P-C4' energy: -6.984 flat angles P-C4'-P energy: -5.934 tors. eta vs tors. theta energy: -2.546 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: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -46.601702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.601702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.601702 (E_RNA) where: Base-Base interactions energy: -10.462 where: short stacking energy: -8.586 Base-Backbone interact. energy: -0.738 local terms energy: -35.401841 where: bonds (distance) C4'-P energy: -10.678 bonds (distance) P-C4' energy: -8.464 flat angles C4'-P-C4' energy: -7.596 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -1.076 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: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -106.175389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.175389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.175389 (E_RNA) where: Base-Base interactions energy: -65.592 where: short stacking energy: -33.403 Base-Backbone interact. energy: -0.002 local terms energy: -40.580911 where: bonds (distance) C4'-P energy: -5.834 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -8.749 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -7.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -107.451442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.451442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.451442 (E_RNA) where: Base-Base interactions energy: -68.230 where: short stacking energy: -26.781 Base-Backbone interact. energy: -0.110 local terms energy: -39.110793 where: bonds (distance) C4'-P energy: -10.198 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -9.457 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -1.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -78.417640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.417640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.417640 (E_RNA) where: Base-Base interactions energy: -45.633 where: short stacking energy: -15.943 Base-Backbone interact. energy: -0.018 local terms energy: -32.766132 where: bonds (distance) C4'-P energy: -8.910 bonds (distance) P-C4' energy: -7.833 flat angles C4'-P-C4' energy: -10.177 flat angles P-C4'-P energy: -3.681 tors. eta vs tors. theta energy: -2.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -73.017788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.017788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.017788 (E_RNA) where: Base-Base interactions energy: -41.961 where: short stacking energy: -23.811 Base-Backbone interact. energy: -0.105 local terms energy: -30.952373 where: bonds (distance) C4'-P energy: -4.021 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -8.117 flat angles P-C4'-P energy: -7.154 tors. eta vs tors. theta energy: -2.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -59.058258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.058258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.058258 (E_RNA) where: Base-Base interactions energy: -31.175 where: short stacking energy: -17.059 Base-Backbone interact. energy: -0.039 local terms energy: -27.844620 where: bonds (distance) C4'-P energy: -5.640 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -6.420 flat angles P-C4'-P energy: -5.946 tors. eta vs tors. theta energy: -1.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -62.719826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.719826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.719826 (E_RNA) where: Base-Base interactions energy: -22.738 where: short stacking energy: -22.266 Base-Backbone interact. energy: -0.000 local terms energy: -39.981744 where: bonds (distance) C4'-P energy: -8.045 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -8.178 flat angles P-C4'-P energy: -6.386 tors. eta vs tors. theta energy: -9.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -57.867772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.867772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.867772 (E_RNA) where: Base-Base interactions energy: -21.654 where: short stacking energy: -18.141 Base-Backbone interact. energy: -0.454 local terms energy: -35.760363 where: bonds (distance) C4'-P energy: -8.170 bonds (distance) P-C4' energy: -8.671 flat angles C4'-P-C4' energy: -6.438 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -5.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -50.650819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.650819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.650819 (E_RNA) where: Base-Base interactions energy: -23.336 where: short stacking energy: -22.249 Base-Backbone interact. energy: -0.251 local terms energy: -27.064098 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -7.155 flat angles P-C4'-P energy: 2.022 tors. eta vs tors. theta energy: -1.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -56.697729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.697729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.697729 (E_RNA) where: Base-Base interactions energy: -23.604 where: short stacking energy: -23.604 Base-Backbone interact. energy: -0.029 local terms energy: -33.064671 where: bonds (distance) C4'-P energy: -9.245 bonds (distance) P-C4' energy: -6.437 flat angles C4'-P-C4' energy: -10.575 flat angles P-C4'-P energy: -5.854 tors. eta vs tors. theta energy: -0.954 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: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -48.714041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.714041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.714041 (E_RNA) where: Base-Base interactions energy: -19.794 where: short stacking energy: -19.794 Base-Backbone interact. energy: -0.066 local terms energy: -28.854132 where: bonds (distance) C4'-P energy: -6.687 bonds (distance) P-C4' energy: -7.218 flat angles C4'-P-C4' energy: -9.648 flat angles P-C4'-P energy: -5.109 tors. eta vs tors. theta energy: -0.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -105.731917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.731917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.731917 (E_RNA) where: Base-Base interactions energy: -58.968 where: short stacking energy: -30.320 Base-Backbone interact. energy: -0.001 local terms energy: -46.763203 where: bonds (distance) C4'-P energy: -9.102 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -9.769 flat angles P-C4'-P energy: -6.994 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: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -98.182979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.182979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.182979 (E_RNA) where: Base-Base interactions energy: -63.022 where: short stacking energy: -20.417 Base-Backbone interact. energy: -0.079 local terms energy: -35.081886 where: bonds (distance) C4'-P energy: -9.324 bonds (distance) P-C4' energy: -10.458 flat angles C4'-P-C4' energy: -8.562 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: -0.342 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: 141 Temperature: 1.000000 Total energy: -90.727097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.727097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.727097 (E_RNA) where: Base-Base interactions energy: -49.617 where: short stacking energy: -27.306 Base-Backbone interact. energy: -0.005 local terms energy: -41.105577 where: bonds (distance) C4'-P energy: -8.769 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -10.915 flat angles P-C4'-P energy: -6.313 tors. eta vs tors. theta energy: -4.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -63.850061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.850061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.850061 (E_RNA) where: Base-Base interactions energy: -28.723 where: short stacking energy: -26.647 Base-Backbone interact. energy: -0.293 local terms energy: -34.833806 where: bonds (distance) C4'-P energy: -7.088 bonds (distance) P-C4' energy: -9.496 flat angles C4'-P-C4' energy: -8.956 flat angles P-C4'-P energy: -4.791 tors. eta vs tors. theta energy: -4.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -82.528718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.528718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.528718 (E_RNA) where: Base-Base interactions energy: -38.517 where: short stacking energy: -38.517 Base-Backbone interact. energy: -0.000 local terms energy: -44.011529 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.518 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -11.406 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: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -56.393775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.393775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.393775 (E_RNA) where: Base-Base interactions energy: -27.905 where: short stacking energy: -23.291 Base-Backbone interact. energy: -2.690 local terms energy: -25.798608 where: bonds (distance) C4'-P energy: -4.803 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -8.115 flat angles P-C4'-P energy: -0.860 tors. eta vs tors. theta energy: -1.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -49.974125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.974125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.974125 (E_RNA) where: Base-Base interactions energy: -21.820 where: short stacking energy: -15.273 Base-Backbone interact. energy: -0.010 local terms energy: -28.143879 where: bonds (distance) C4'-P energy: -8.472 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -6.480 flat angles P-C4'-P energy: -4.147 tors. eta vs tors. theta energy: 2.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -56.959769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.959769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.959769 (E_RNA) where: Base-Base interactions energy: -25.112 where: short stacking energy: -19.357 Base-Backbone interact. energy: -0.001 local terms energy: -31.847181 where: bonds (distance) C4'-P energy: -5.355 bonds (distance) P-C4' energy: -7.256 flat angles C4'-P-C4' energy: -9.696 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -3.093 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: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -55.756365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.756365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.756365 (E_RNA) where: Base-Base interactions energy: -19.780 where: short stacking energy: -14.487 Base-Backbone interact. energy: -0.114 local terms energy: -35.862728 where: bonds (distance) C4'-P energy: -7.338 bonds (distance) P-C4' energy: -10.000 flat angles C4'-P-C4' energy: -8.722 flat angles P-C4'-P energy: -6.304 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: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -45.640820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.640820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.640820 (E_RNA) where: Base-Base interactions energy: -15.149 where: short stacking energy: -10.246 Base-Backbone interact. energy: -0.010 local terms energy: -30.481900 where: bonds (distance) C4'-P energy: -8.562 bonds (distance) P-C4' energy: -5.455 flat angles C4'-P-C4' energy: -7.433 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -0.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -105.720056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.720056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.720056 (E_RNA) where: Base-Base interactions energy: -59.099 where: short stacking energy: -35.196 Base-Backbone interact. energy: -0.000 local terms energy: -46.621135 where: bonds (distance) C4'-P energy: -9.722 bonds (distance) P-C4' energy: -9.901 flat angles C4'-P-C4' energy: -8.215 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -10.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -100.117930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.117930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.117930 (E_RNA) where: Base-Base interactions energy: -65.712 where: short stacking energy: -27.444 Base-Backbone interact. energy: -0.117 local terms energy: -34.289013 where: bonds (distance) C4'-P energy: -8.864 bonds (distance) P-C4' energy: -10.066 flat angles C4'-P-C4' energy: -6.354 flat angles P-C4'-P energy: -6.208 tors. eta vs tors. theta energy: -2.797 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: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -96.911877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.911877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.911877 (E_RNA) where: Base-Base interactions energy: -57.637 where: short stacking energy: -30.418 Base-Backbone interact. energy: -0.004 local terms energy: -39.270780 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -8.877 flat angles C4'-P-C4' energy: -10.240 flat angles P-C4'-P energy: -1.624 tors. eta vs tors. theta energy: -8.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -69.259101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.259101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.259101 (E_RNA) where: Base-Base interactions energy: -30.010 where: short stacking energy: -26.243 Base-Backbone interact. energy: -0.365 local terms energy: -38.883921 where: bonds (distance) C4'-P energy: -8.508 bonds (distance) P-C4' energy: -9.746 flat angles C4'-P-C4' energy: -9.582 flat angles P-C4'-P energy: -4.882 tors. eta vs tors. theta energy: -6.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -71.172846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.172846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.172846 (E_RNA) where: Base-Base interactions energy: -31.524 where: short stacking energy: -28.047 Base-Backbone interact. energy: -0.001 local terms energy: -39.647942 where: bonds (distance) C4'-P energy: -10.003 bonds (distance) P-C4' energy: -10.416 flat angles C4'-P-C4' energy: -6.801 flat angles P-C4'-P energy: -4.646 tors. eta vs tors. theta energy: -7.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -53.548464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.548464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.548464 (E_RNA) where: Base-Base interactions energy: -18.877 where: short stacking energy: -13.749 Base-Backbone interact. energy: -0.002 local terms energy: -34.669857 where: bonds (distance) C4'-P energy: -7.242 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -7.101 flat angles P-C4'-P energy: -6.479 tors. eta vs tors. theta energy: -2.742 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: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -56.392804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.392804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.392804 (E_RNA) where: Base-Base interactions energy: -20.440 where: short stacking energy: -20.440 Base-Backbone interact. energy: -0.077 local terms energy: -35.875976 where: bonds (distance) C4'-P energy: -9.395 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -9.332 flat angles P-C4'-P energy: -4.225 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: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -61.497181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.497181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.497181 (E_RNA) where: Base-Base interactions energy: -27.300 where: short stacking energy: -27.300 Base-Backbone interact. energy: -0.035 local terms energy: -34.162724 where: bonds (distance) C4'-P energy: -8.384 bonds (distance) P-C4' energy: -6.867 flat angles C4'-P-C4' energy: -7.975 flat angles P-C4'-P energy: -3.604 tors. eta vs tors. theta energy: -7.333 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: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -54.494932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.494932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.494932 (E_RNA) where: Base-Base interactions energy: -24.354 where: short stacking energy: -20.080 Base-Backbone interact. energy: -0.310 local terms energy: -29.831181 where: bonds (distance) C4'-P energy: -5.266 bonds (distance) P-C4' energy: -8.816 flat angles C4'-P-C4' energy: -6.917 flat angles P-C4'-P energy: -6.196 tors. eta vs tors. theta energy: -2.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -50.165158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.165158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.165158 (E_RNA) where: Base-Base interactions energy: -21.767 where: short stacking energy: -21.767 Base-Backbone interact. energy: -0.076 local terms energy: -28.322201 where: bonds (distance) C4'-P energy: -7.390 bonds (distance) P-C4' energy: -7.206 flat angles C4'-P-C4' energy: -6.933 flat angles P-C4'-P energy: -0.391 tors. eta vs tors. theta energy: -6.401 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: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -104.542962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.542962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.542962 (E_RNA) where: Base-Base interactions energy: -59.213 where: short stacking energy: -28.268 Base-Backbone interact. energy: -0.666 local terms energy: -44.663735 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -10.398 flat angles C4'-P-C4' energy: -8.309 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -9.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -100.646468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.646468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.646468 (E_RNA) where: Base-Base interactions energy: -65.083 where: short stacking energy: -30.859 Base-Backbone interact. energy: -0.002 local terms energy: -35.561811 where: bonds (distance) C4'-P energy: -8.265 bonds (distance) P-C4' energy: -7.451 flat angles C4'-P-C4' energy: -9.176 flat angles P-C4'-P energy: -4.791 tors. eta vs tors. theta energy: -5.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -95.640976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.640976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.640976 (E_RNA) where: Base-Base interactions energy: -57.976 where: short stacking energy: -29.499 Base-Backbone interact. energy: -0.377 local terms energy: -37.287934 where: bonds (distance) C4'-P energy: -6.264 bonds (distance) P-C4' energy: -8.895 flat angles C4'-P-C4' energy: -9.086 flat angles P-C4'-P energy: -5.492 tors. eta vs tors. theta energy: -7.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -65.806012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.806012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.806012 (E_RNA) where: Base-Base interactions energy: -26.846 where: short stacking energy: -26.846 Base-Backbone interact. energy: -0.003 local terms energy: -38.957355 where: bonds (distance) C4'-P energy: -10.678 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -5.899 flat angles P-C4'-P energy: -5.873 tors. eta vs tors. theta energy: -6.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -71.889365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.889365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.889365 (E_RNA) where: Base-Base interactions energy: -44.627 where: short stacking energy: -20.441 Base-Backbone interact. energy: -0.093 local terms energy: -27.169157 where: bonds (distance) C4'-P energy: -8.849 bonds (distance) P-C4' energy: -8.985 flat angles C4'-P-C4' energy: -3.529 flat angles P-C4'-P energy: -4.373 tors. eta vs tors. theta energy: -1.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -69.819926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.819926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.819926 (E_RNA) where: Base-Base interactions energy: -29.164 where: short stacking energy: -27.255 Base-Backbone interact. energy: -0.084 local terms energy: -40.571468 where: bonds (distance) C4'-P energy: -7.949 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -7.298 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -7.072 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: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -53.747256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.747256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.747256 (E_RNA) where: Base-Base interactions energy: -17.794 where: short stacking energy: -13.617 Base-Backbone interact. energy: -0.028 local terms energy: -35.924591 where: bonds (distance) C4'-P energy: -8.749 bonds (distance) P-C4' energy: -9.106 flat angles C4'-P-C4' energy: -7.992 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -53.728973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.728973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.728973 (E_RNA) where: Base-Base interactions energy: -27.052 where: short stacking energy: -27.052 Base-Backbone interact. energy: 1.020 local terms energy: -27.696186 where: bonds (distance) C4'-P energy: -6.249 bonds (distance) P-C4' energy: -5.597 flat angles C4'-P-C4' energy: -8.276 flat angles P-C4'-P energy: -3.074 tors. eta vs tors. theta energy: -4.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -49.822019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.822019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.822019 (E_RNA) where: Base-Base interactions energy: -22.701 where: short stacking energy: -20.618 Base-Backbone interact. energy: -0.004 local terms energy: -27.116924 where: bonds (distance) C4'-P energy: -4.695 bonds (distance) P-C4' energy: -6.787 flat angles C4'-P-C4' energy: -3.079 flat angles P-C4'-P energy: -6.701 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: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -45.575370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.575370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.575370 (E_RNA) where: Base-Base interactions energy: -13.590 where: short stacking energy: -10.029 Base-Backbone interact. energy: -0.031 local terms energy: -31.954074 where: bonds (distance) C4'-P energy: -8.927 bonds (distance) P-C4' energy: -9.539 flat angles C4'-P-C4' energy: -4.719 flat angles P-C4'-P energy: -5.251 tors. eta vs tors. theta energy: -3.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -109.887587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.887587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.887587 (E_RNA) where: Base-Base interactions energy: -71.813 where: short stacking energy: -38.706 Base-Backbone interact. energy: -0.002 local terms energy: -38.072469 where: bonds (distance) C4'-P energy: -7.127 bonds (distance) P-C4' energy: -8.766 flat angles C4'-P-C4' energy: -7.063 flat angles P-C4'-P energy: -6.768 tors. eta vs tors. theta energy: -8.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -107.980531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.980531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.980531 (E_RNA) where: Base-Base interactions energy: -69.573 where: short stacking energy: -19.858 Base-Backbone interact. energy: -0.665 local terms energy: -37.742477 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -10.644 flat angles C4'-P-C4' energy: -7.398 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -2.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -97.453545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.453545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.453545 (E_RNA) where: Base-Base interactions energy: -55.697 where: short stacking energy: -28.651 Base-Backbone interact. energy: -0.035 local terms energy: -41.721504 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -8.044 flat angles C4'-P-C4' energy: -10.241 flat angles P-C4'-P energy: -2.111 tors. eta vs tors. theta energy: -11.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -69.769982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.769982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.769982 (E_RNA) where: Base-Base interactions energy: -42.530 where: short stacking energy: -34.295 Base-Backbone interact. energy: -0.012 local terms energy: -27.228419 where: bonds (distance) C4'-P energy: -4.364 bonds (distance) P-C4' energy: -6.837 flat angles C4'-P-C4' energy: -8.315 flat angles P-C4'-P energy: -2.440 tors. eta vs tors. theta energy: -5.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -62.890916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.890916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.890916 (E_RNA) where: Base-Base interactions energy: -28.813 where: short stacking energy: -28.813 Base-Backbone interact. energy: -0.000 local terms energy: -34.077657 where: bonds (distance) C4'-P energy: -8.173 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -6.485 flat angles P-C4'-P energy: -3.956 tors. eta vs tors. theta energy: -5.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -55.337526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.337526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.337526 (E_RNA) where: Base-Base interactions energy: -20.121 where: short stacking energy: -20.121 Base-Backbone interact. energy: -0.431 local terms energy: -34.785163 where: bonds (distance) C4'-P energy: -8.240 bonds (distance) P-C4' energy: -10.218 flat angles C4'-P-C4' energy: -7.506 flat angles P-C4'-P energy: -5.512 tors. eta vs tors. theta energy: -3.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -56.256091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.256091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.256091 (E_RNA) where: Base-Base interactions energy: -17.641 where: short stacking energy: -16.533 Base-Backbone interact. energy: -0.505 local terms energy: -38.110863 where: bonds (distance) C4'-P energy: -9.714 bonds (distance) P-C4' energy: -8.562 flat angles C4'-P-C4' energy: -9.535 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: -4.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -61.977370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.977370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.977370 (E_RNA) where: Base-Base interactions energy: -27.915 where: short stacking energy: -25.354 Base-Backbone interact. energy: -0.120 local terms energy: -33.942520 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -7.265 flat angles P-C4'-P energy: -2.111 tors. eta vs tors. theta energy: -6.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -52.745670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.745670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.745670 (E_RNA) where: Base-Base interactions energy: -21.740 where: short stacking energy: -21.740 Base-Backbone interact. energy: -0.001 local terms energy: -31.004445 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -6.302 flat angles C4'-P-C4' energy: -6.737 flat angles P-C4'-P energy: -5.113 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: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -57.844966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.844966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.844966 (E_RNA) where: Base-Base interactions energy: -21.687 where: short stacking energy: -18.330 Base-Backbone interact. energy: -0.000 local terms energy: -36.157441 where: bonds (distance) C4'-P energy: -7.628 bonds (distance) P-C4' energy: -7.396 flat angles C4'-P-C4' energy: -9.820 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -3.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -106.568888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.568888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.568888 (E_RNA) where: Base-Base interactions energy: -61.657 where: short stacking energy: -31.629 Base-Backbone interact. energy: -0.851 local terms energy: -44.061246 where: bonds (distance) C4'-P energy: -9.795 bonds (distance) P-C4' energy: -10.560 flat angles C4'-P-C4' energy: -7.823 flat angles P-C4'-P energy: -6.506 tors. eta vs tors. theta energy: -9.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -100.945719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.945719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.945719 (E_RNA) where: Base-Base interactions energy: -60.362 where: short stacking energy: -35.111 Base-Backbone interact. energy: -0.000 local terms energy: -40.583465 where: bonds (distance) C4'-P energy: -5.590 bonds (distance) P-C4' energy: -10.200 flat angles C4'-P-C4' energy: -9.431 flat angles P-C4'-P energy: -6.317 tors. eta vs tors. theta energy: -9.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -98.331842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.331842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.331842 (E_RNA) where: Base-Base interactions energy: -58.488 where: short stacking energy: -31.355 Base-Backbone interact. energy: -0.003 local terms energy: -39.841676 where: bonds (distance) C4'-P energy: -9.158 bonds (distance) P-C4' energy: -10.391 flat angles C4'-P-C4' energy: -10.178 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: -3.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -63.171836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.171836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.171836 (E_RNA) where: Base-Base interactions energy: -24.117 where: short stacking energy: -24.117 Base-Backbone interact. energy: -0.081 local terms energy: -38.973928 where: bonds (distance) C4'-P energy: -9.705 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -8.973 flat angles P-C4'-P energy: -3.303 tors. eta vs tors. theta energy: -6.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -64.965398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.965398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.965398 (E_RNA) where: Base-Base interactions energy: -30.635 where: short stacking energy: -25.540 Base-Backbone interact. energy: -0.098 local terms energy: -34.232347 where: bonds (distance) C4'-P energy: -8.091 bonds (distance) P-C4' energy: -8.339 flat angles C4'-P-C4' energy: -7.894 flat angles P-C4'-P energy: -4.892 tors. eta vs tors. theta energy: -5.016 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: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -58.422128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.422128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.422128 (E_RNA) where: Base-Base interactions energy: -26.828 where: short stacking energy: -14.699 Base-Backbone interact. energy: -0.299 local terms energy: -31.294486 where: bonds (distance) C4'-P energy: -9.155 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -5.674 flat angles P-C4'-P energy: -5.667 tors. eta vs tors. theta energy: 0.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -60.962441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.962441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.962441 (E_RNA) where: Base-Base interactions energy: -33.020 where: short stacking energy: -19.912 Base-Backbone interact. energy: -0.004 local terms energy: -27.938331 where: bonds (distance) C4'-P energy: -7.171 bonds (distance) P-C4' energy: -5.359 flat angles C4'-P-C4' energy: -9.932 flat angles P-C4'-P energy: -3.802 tors. eta vs tors. theta energy: -1.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -57.850112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.850112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.850112 (E_RNA) where: Base-Base interactions energy: -21.901 where: short stacking energy: -21.901 Base-Backbone interact. energy: -0.097 local terms energy: -35.851661 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -9.743 flat angles C4'-P-C4' energy: -7.680 flat angles P-C4'-P energy: -4.370 tors. eta vs tors. theta energy: -4.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -62.747296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.747296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.747296 (E_RNA) where: Base-Base interactions energy: -35.101 where: short stacking energy: -18.889 Base-Backbone interact. energy: -0.088 local terms energy: -27.557819 where: bonds (distance) C4'-P energy: -8.567 bonds (distance) P-C4' energy: -9.013 flat angles C4'-P-C4' energy: -5.960 flat angles P-C4'-P energy: -3.846 tors. eta vs tors. theta energy: -0.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -56.968947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.968947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.968947 (E_RNA) where: Base-Base interactions energy: -25.479 where: short stacking energy: -16.418 Base-Backbone interact. energy: -0.495 local terms energy: -30.995141 where: bonds (distance) C4'-P energy: -2.924 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -9.207 flat angles P-C4'-P energy: -5.490 tors. eta vs tors. theta energy: -2.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -103.539977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.539977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.539977 (E_RNA) where: Base-Base interactions energy: -62.000 where: short stacking energy: -28.400 Base-Backbone interact. energy: -0.102 local terms energy: -41.437545 where: bonds (distance) C4'-P energy: -10.640 bonds (distance) P-C4' energy: -9.905 flat angles C4'-P-C4' energy: -7.913 flat angles P-C4'-P energy: -6.417 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: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -101.792437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.792437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.792437 (E_RNA) where: Base-Base interactions energy: -60.771 where: short stacking energy: -29.921 Base-Backbone interact. energy: -0.003 local terms energy: -41.019158 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -5.175 flat angles C4'-P-C4' energy: -8.836 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -9.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -101.027004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.027004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.027004 (E_RNA) where: Base-Base interactions energy: -64.455 where: short stacking energy: -31.298 Base-Backbone interact. energy: -0.004 local terms energy: -36.568031 where: bonds (distance) C4'-P energy: -7.702 bonds (distance) P-C4' energy: -8.375 flat angles C4'-P-C4' energy: -5.180 flat angles P-C4'-P energy: -6.320 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: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -68.375260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.375260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.375260 (E_RNA) where: Base-Base interactions energy: -30.455 where: short stacking energy: -30.348 Base-Backbone interact. energy: -0.001 local terms energy: -37.919633 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -5.485 flat angles C4'-P-C4' energy: -10.748 flat angles P-C4'-P energy: -5.838 tors. eta vs tors. theta energy: -6.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -64.164061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.164061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.164061 (E_RNA) where: Base-Base interactions energy: -27.944 where: short stacking energy: -19.740 Base-Backbone interact. energy: -0.043 local terms energy: -36.176809 where: bonds (distance) C4'-P energy: -8.826 bonds (distance) P-C4' energy: -11.138 flat angles C4'-P-C4' energy: -7.519 flat angles P-C4'-P energy: -3.395 tors. eta vs tors. theta energy: -5.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -59.829139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.829139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.829139 (E_RNA) where: Base-Base interactions energy: -22.477 where: short stacking energy: -22.477 Base-Backbone interact. energy: -0.000 local terms energy: -37.351898 where: bonds (distance) C4'-P energy: -9.431 bonds (distance) P-C4' energy: -8.134 flat angles C4'-P-C4' energy: -7.578 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: -6.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -79.546467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.546467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.546467 (E_RNA) where: Base-Base interactions energy: -47.738 where: short stacking energy: -27.115 Base-Backbone interact. energy: -0.005 local terms energy: -31.804296 where: bonds (distance) C4'-P energy: -7.671 bonds (distance) P-C4' energy: -4.321 flat angles C4'-P-C4' energy: -9.900 flat angles P-C4'-P energy: -4.149 tors. eta vs tors. theta energy: -5.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -50.022872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.022872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.022872 (E_RNA) where: Base-Base interactions energy: -14.740 where: short stacking energy: -14.740 Base-Backbone interact. energy: -0.007 local terms energy: -35.275436 where: bonds (distance) C4'-P energy: -6.183 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -8.473 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -5.521 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: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -80.101431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.101431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.101431 (E_RNA) where: Base-Base interactions energy: -49.570 where: short stacking energy: -21.952 Base-Backbone interact. energy: -0.781 local terms energy: -29.749756 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -6.636 flat angles C4'-P-C4' energy: -7.287 flat angles P-C4'-P energy: -5.023 tors. eta vs tors. theta energy: -2.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -51.714856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.714856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.714856 (E_RNA) where: Base-Base interactions energy: -20.048 where: short stacking energy: -16.113 Base-Backbone interact. energy: -0.579 local terms energy: -31.087955 where: bonds (distance) C4'-P energy: -8.103 bonds (distance) P-C4' energy: -5.327 flat angles C4'-P-C4' energy: -6.574 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -3.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -96.738879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.738879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.738879 (E_RNA) where: Base-Base interactions energy: -62.336 where: short stacking energy: -28.794 Base-Backbone interact. energy: -0.777 local terms energy: -33.625469 where: bonds (distance) C4'-P energy: -9.226 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -7.158 flat angles P-C4'-P energy: -0.977 tors. eta vs tors. theta energy: -6.307 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: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -102.879050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.879050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.879050 (E_RNA) where: Base-Base interactions energy: -65.500 where: short stacking energy: -32.178 Base-Backbone interact. energy: -0.001 local terms energy: -37.377949 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -8.760 flat angles C4'-P-C4' energy: -5.903 flat angles P-C4'-P energy: -3.360 tors. eta vs tors. theta energy: -9.533 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: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -95.630447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.630447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.630447 (E_RNA) where: Base-Base interactions energy: -57.913 where: short stacking energy: -29.874 Base-Backbone interact. energy: -0.495 local terms energy: -37.222826 where: bonds (distance) C4'-P energy: -7.577 bonds (distance) P-C4' energy: -9.607 flat angles C4'-P-C4' energy: -9.122 flat angles P-C4'-P energy: -4.902 tors. eta vs tors. theta energy: -6.014 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: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -73.000640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.000640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.000640 (E_RNA) where: Base-Base interactions energy: -37.315 where: short stacking energy: -14.754 Base-Backbone interact. energy: -0.564 local terms energy: -35.121742 where: bonds (distance) C4'-P energy: -8.455 bonds (distance) P-C4' energy: -11.593 flat angles C4'-P-C4' energy: -7.239 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: -0.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -63.715162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.715162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.715162 (E_RNA) where: Base-Base interactions energy: -29.260 where: short stacking energy: -29.260 Base-Backbone interact. energy: -0.001 local terms energy: -34.454385 where: bonds (distance) C4'-P energy: -8.753 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -4.852 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -5.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -90.925509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.925509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.925509 (E_RNA) where: Base-Base interactions energy: -51.774 where: short stacking energy: -24.008 Base-Backbone interact. energy: -0.343 local terms energy: -38.808206 where: bonds (distance) C4'-P energy: -4.762 bonds (distance) P-C4' energy: -10.917 flat angles C4'-P-C4' energy: -9.209 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -6.990 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: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -62.126888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.126888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.126888 (E_RNA) where: Base-Base interactions energy: -25.317 where: short stacking energy: -23.709 Base-Backbone interact. energy: -0.034 local terms energy: -36.775172 where: bonds (distance) C4'-P energy: -7.817 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -10.211 flat angles P-C4'-P energy: -5.167 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: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -58.935271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.935271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.935271 (E_RNA) where: Base-Base interactions energy: -28.542 where: short stacking energy: -20.117 Base-Backbone interact. energy: -0.226 local terms energy: -30.167939 where: bonds (distance) C4'-P energy: -8.762 bonds (distance) P-C4' energy: -6.212 flat angles C4'-P-C4' energy: -6.527 flat angles P-C4'-P energy: -4.859 tors. eta vs tors. theta energy: -3.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -66.328417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.328417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.328417 (E_RNA) where: Base-Base interactions energy: -38.631 where: short stacking energy: -17.994 Base-Backbone interact. energy: -0.809 local terms energy: -26.888072 where: bonds (distance) C4'-P energy: -6.020 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -4.434 flat angles P-C4'-P energy: -3.407 tors. eta vs tors. theta energy: -3.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -52.715015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.715015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.715015 (E_RNA) where: Base-Base interactions energy: -19.795 where: short stacking energy: -19.120 Base-Backbone interact. energy: -0.060 local terms energy: -32.859712 where: bonds (distance) C4'-P energy: -8.802 bonds (distance) P-C4' energy: -10.060 flat angles C4'-P-C4' energy: -7.683 flat angles P-C4'-P energy: -5.147 tors. eta vs tors. theta energy: -1.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -102.969175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.969175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.969175 (E_RNA) where: Base-Base interactions energy: -67.349 where: short stacking energy: -36.520 Base-Backbone interact. energy: -0.880 local terms energy: -34.739597 where: bonds (distance) C4'-P energy: -8.857 bonds (distance) P-C4' energy: -5.919 flat angles C4'-P-C4' energy: -6.161 flat angles P-C4'-P energy: -6.422 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: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -105.461273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.461273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.461273 (E_RNA) where: Base-Base interactions energy: -65.936 where: short stacking energy: -31.884 Base-Backbone interact. energy: -0.206 local terms energy: -39.319757 where: bonds (distance) C4'-P energy: -9.503 bonds (distance) P-C4' energy: -7.247 flat angles C4'-P-C4' energy: -9.552 flat angles P-C4'-P energy: -6.042 tors. eta vs tors. theta energy: -6.975 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: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -105.305640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.305640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.305640 (E_RNA) where: Base-Base interactions energy: -65.500 where: short stacking energy: -29.280 Base-Backbone interact. energy: -1.381 local terms energy: -38.424207 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -9.566 flat angles C4'-P-C4' energy: -6.394 flat angles P-C4'-P energy: -4.378 tors. eta vs tors. theta energy: -8.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -61.449380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.449380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.449380 (E_RNA) where: Base-Base interactions energy: -25.477 where: short stacking energy: -25.477 Base-Backbone interact. energy: -0.002 local terms energy: -35.970331 where: bonds (distance) C4'-P energy: -5.714 bonds (distance) P-C4' energy: -8.821 flat angles C4'-P-C4' energy: -9.403 flat angles P-C4'-P energy: -5.757 tors. eta vs tors. theta energy: -6.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -94.198698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.198698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.198698 (E_RNA) where: Base-Base interactions energy: -56.837 where: short stacking energy: -23.334 Base-Backbone interact. energy: -1.180 local terms energy: -36.181181 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -8.782 flat angles P-C4'-P energy: -3.276 tors. eta vs tors. theta energy: -5.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -67.479012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.479012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.479012 (E_RNA) where: Base-Base interactions energy: -31.864 where: short stacking energy: -20.466 Base-Backbone interact. energy: -0.024 local terms energy: -35.590698 where: bonds (distance) C4'-P energy: -7.817 bonds (distance) P-C4' energy: -10.035 flat angles C4'-P-C4' energy: -9.137 flat angles P-C4'-P energy: -5.699 tors. eta vs tors. theta energy: -2.902 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: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -60.005089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.005089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.005089 (E_RNA) where: Base-Base interactions energy: -23.708 where: short stacking energy: -23.708 Base-Backbone interact. energy: -0.000 local terms energy: -36.296657 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -6.868 flat angles C4'-P-C4' energy: -8.238 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: -5.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -54.238267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.238267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.238267 (E_RNA) where: Base-Base interactions energy: -21.459 where: short stacking energy: -12.230 Base-Backbone interact. energy: -0.054 local terms energy: -32.725130 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -8.643 flat angles P-C4'-P energy: -2.046 tors. eta vs tors. theta energy: -1.340 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: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -53.649421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.649421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.649421 (E_RNA) where: Base-Base interactions energy: -19.155 where: short stacking energy: -10.297 Base-Backbone interact. energy: 1.741 local terms energy: -36.235658 where: bonds (distance) C4'-P energy: -7.462 bonds (distance) P-C4' energy: -7.065 flat angles C4'-P-C4' energy: -8.452 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -4.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -51.689667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.689667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.689667 (E_RNA) where: Base-Base interactions energy: -26.520 where: short stacking energy: -16.189 Base-Backbone interact. energy: -0.910 local terms energy: -24.259211 where: bonds (distance) C4'-P energy: -7.328 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -2.040 flat angles P-C4'-P energy: -3.865 tors. eta vs tors. theta energy: -2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -97.220643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.220643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.220643 (E_RNA) where: Base-Base interactions energy: -61.776 where: short stacking energy: -25.094 Base-Backbone interact. energy: -0.046 local terms energy: -35.398820 where: bonds (distance) C4'-P energy: -8.881 bonds (distance) P-C4' energy: -11.332 flat angles C4'-P-C4' energy: -9.051 flat angles P-C4'-P energy: -5.437 tors. eta vs tors. theta energy: -0.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -98.401759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.401759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.401759 (E_RNA) where: Base-Base interactions energy: -54.540 where: short stacking energy: -30.882 Base-Backbone interact. energy: -0.001 local terms energy: -43.860333 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -9.486 flat angles P-C4'-P energy: -5.061 tors. eta vs tors. theta energy: -9.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -94.290941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.290941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.290941 (E_RNA) where: Base-Base interactions energy: -58.128 where: short stacking energy: -32.091 Base-Backbone interact. energy: 0.989 local terms energy: -37.151940 where: bonds (distance) C4'-P energy: -7.764 bonds (distance) P-C4' energy: -8.650 flat angles C4'-P-C4' energy: -6.928 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -7.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -70.369940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.369940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.369940 (E_RNA) where: Base-Base interactions energy: -29.408 where: short stacking energy: -23.402 Base-Backbone interact. energy: -0.010 local terms energy: -40.952782 where: bonds (distance) C4'-P energy: -9.088 bonds (distance) P-C4' energy: -9.147 flat angles C4'-P-C4' energy: -10.458 flat angles P-C4'-P energy: -4.844 tors. eta vs tors. theta energy: -7.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -64.388088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.388088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.388088 (E_RNA) where: Base-Base interactions energy: -29.083 where: short stacking energy: -29.083 Base-Backbone interact. energy: -0.067 local terms energy: -35.238583 where: bonds (distance) C4'-P energy: -7.974 bonds (distance) P-C4' energy: -9.488 flat angles C4'-P-C4' energy: -6.857 flat angles P-C4'-P energy: -4.376 tors. eta vs tors. theta energy: -6.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -49.860449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.860449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.860449 (E_RNA) where: Base-Base interactions energy: -19.667 where: short stacking energy: -19.667 Base-Backbone interact. energy: -0.476 local terms energy: -29.717440 where: bonds (distance) C4'-P energy: -5.416 bonds (distance) P-C4' energy: -10.920 flat angles C4'-P-C4' energy: -4.595 flat angles P-C4'-P energy: -4.568 tors. eta vs tors. theta energy: -4.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -55.534623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.534623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.534623 (E_RNA) where: Base-Base interactions energy: -27.029 where: short stacking energy: -19.677 Base-Backbone interact. energy: -0.102 local terms energy: -28.403872 where: bonds (distance) C4'-P energy: -6.600 bonds (distance) P-C4' energy: -10.094 flat angles C4'-P-C4' energy: -6.697 flat angles P-C4'-P energy: -3.377 tors. eta vs tors. theta energy: -1.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -48.389946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.389946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.389946 (E_RNA) where: Base-Base interactions energy: -14.015 where: short stacking energy: -13.210 Base-Backbone interact. energy: -1.166 local terms energy: -33.209361 where: bonds (distance) C4'-P energy: -6.911 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -8.077 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -1.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -47.665935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.665935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.665935 (E_RNA) where: Base-Base interactions energy: -14.833 where: short stacking energy: -14.833 Base-Backbone interact. energy: -0.043 local terms energy: -32.790263 where: bonds (distance) C4'-P energy: -7.638 bonds (distance) P-C4' energy: -10.094 flat angles C4'-P-C4' energy: -9.716 flat angles P-C4'-P energy: -5.954 tors. eta vs tors. theta energy: 0.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -51.682873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.682873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.682873 (E_RNA) where: Base-Base interactions energy: -20.586 where: short stacking energy: -13.251 Base-Backbone interact. energy: -0.007 local terms energy: -31.089905 where: bonds (distance) C4'-P energy: -6.617 bonds (distance) P-C4' energy: -10.413 flat angles C4'-P-C4' energy: -8.398 flat angles P-C4'-P energy: -3.535 tors. eta vs tors. theta energy: -2.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -103.922273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.922273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.922273 (E_RNA) where: Base-Base interactions energy: -63.630 where: short stacking energy: -30.828 Base-Backbone interact. energy: -0.087 local terms energy: -40.204966 where: bonds (distance) C4'-P energy: -8.596 bonds (distance) P-C4' energy: -9.414 flat angles C4'-P-C4' energy: -9.214 flat angles P-C4'-P energy: -5.305 tors. eta vs tors. theta energy: -7.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -92.880348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.880348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.880348 (E_RNA) where: Base-Base interactions energy: -53.841 where: short stacking energy: -22.866 Base-Backbone interact. energy: -0.200 local terms energy: -38.839273 where: bonds (distance) C4'-P energy: -8.500 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -9.407 flat angles P-C4'-P energy: -4.063 tors. eta vs tors. theta energy: -6.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -70.697047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.697047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.697047 (E_RNA) where: Base-Base interactions energy: -32.096 where: short stacking energy: -31.114 Base-Backbone interact. energy: -0.000 local terms energy: -38.600859 where: bonds (distance) C4'-P energy: -4.476 bonds (distance) P-C4' energy: -10.076 flat angles C4'-P-C4' energy: -8.944 flat angles P-C4'-P energy: -5.698 tors. eta vs tors. theta energy: -9.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -93.807203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.807203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.807203 (E_RNA) where: Base-Base interactions energy: -51.460 where: short stacking energy: -26.417 Base-Backbone interact. energy: -0.502 local terms energy: -41.845605 where: bonds (distance) C4'-P energy: -8.463 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -10.584 flat angles P-C4'-P energy: -7.641 tors. eta vs tors. theta energy: -6.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -64.742319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.742319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.742319 (E_RNA) where: Base-Base interactions energy: -28.308 where: short stacking energy: -23.351 Base-Backbone interact. energy: 0.249 local terms energy: -36.683388 where: bonds (distance) C4'-P energy: -9.042 bonds (distance) P-C4' energy: -11.116 flat angles C4'-P-C4' energy: -7.859 flat angles P-C4'-P energy: -4.078 tors. eta vs tors. theta energy: -4.588 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: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -56.165595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.165595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.165595 (E_RNA) where: Base-Base interactions energy: -23.834 where: short stacking energy: -23.303 Base-Backbone interact. energy: -0.079 local terms energy: -32.252581 where: bonds (distance) C4'-P energy: -6.119 bonds (distance) P-C4' energy: -8.993 flat angles C4'-P-C4' energy: -6.528 flat angles P-C4'-P energy: -5.592 tors. eta vs tors. theta energy: -5.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -57.314744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.314744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.314744 (E_RNA) where: Base-Base interactions energy: -24.553 where: short stacking energy: -15.462 Base-Backbone interact. energy: -0.141 local terms energy: -32.620266 where: bonds (distance) C4'-P energy: -8.524 bonds (distance) P-C4' energy: -7.287 flat angles C4'-P-C4' energy: -10.285 flat angles P-C4'-P energy: -3.198 tors. eta vs tors. theta energy: -3.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -61.797903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.797903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.797903 (E_RNA) where: Base-Base interactions energy: -23.521 where: short stacking energy: -23.521 Base-Backbone interact. energy: -0.007 local terms energy: -38.269937 where: bonds (distance) C4'-P energy: -9.274 bonds (distance) P-C4' energy: -8.031 flat angles C4'-P-C4' energy: -7.885 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -6.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -49.827543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.827543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.827543 (E_RNA) where: Base-Base interactions energy: -24.495 where: short stacking energy: -12.365 Base-Backbone interact. energy: 0.101 local terms energy: -25.433527 where: bonds (distance) C4'-P energy: -6.842 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -9.175 flat angles P-C4'-P energy: -0.657 tors. eta vs tors. theta energy: -0.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -50.511349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.511349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.511349 (E_RNA) where: Base-Base interactions energy: -22.097 where: short stacking energy: -15.412 Base-Backbone interact. energy: -0.001 local terms energy: -28.413334 where: bonds (distance) C4'-P energy: -9.270 bonds (distance) P-C4' energy: -8.044 flat angles C4'-P-C4' energy: -7.284 flat angles P-C4'-P energy: -1.982 tors. eta vs tors. theta energy: -1.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -102.106359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.106359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.106359 (E_RNA) where: Base-Base interactions energy: -61.679 where: short stacking energy: -29.273 Base-Backbone interact. energy: -0.090 local terms energy: -40.338104 where: bonds (distance) C4'-P energy: -6.778 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -9.682 flat angles P-C4'-P energy: -4.983 tors. eta vs tors. theta energy: -8.684 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: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -106.886839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.886839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.886839 (E_RNA) where: Base-Base interactions energy: -71.990 where: short stacking energy: -32.186 Base-Backbone interact. energy: -0.024 local terms energy: -34.873012 where: bonds (distance) C4'-P energy: -9.084 bonds (distance) P-C4' energy: -10.830 flat angles C4'-P-C4' energy: -7.985 flat angles P-C4'-P energy: -3.187 tors. eta vs tors. theta energy: -3.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -68.464309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.464309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.464309 (E_RNA) where: Base-Base interactions energy: -26.573 where: short stacking energy: -26.573 Base-Backbone interact. energy: -0.002 local terms energy: -41.888809 where: bonds (distance) C4'-P energy: -8.289 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -9.289 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: -7.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -69.199713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.199713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.199713 (E_RNA) where: Base-Base interactions energy: -24.654 where: short stacking energy: -24.654 Base-Backbone interact. energy: -0.064 local terms energy: -44.481705 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -9.211 flat angles P-C4'-P energy: -7.640 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: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -75.517871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.517871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.517871 (E_RNA) where: Base-Base interactions energy: -42.309 where: short stacking energy: -24.778 Base-Backbone interact. energy: -0.002 local terms energy: -33.207014 where: bonds (distance) C4'-P energy: -5.850 bonds (distance) P-C4' energy: -5.170 flat angles C4'-P-C4' energy: -10.619 flat angles P-C4'-P energy: -4.461 tors. eta vs tors. theta energy: -7.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -64.470809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.470809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.470809 (E_RNA) where: Base-Base interactions energy: -26.839 where: short stacking energy: -26.471 Base-Backbone interact. energy: -0.027 local terms energy: -37.605184 where: bonds (distance) C4'-P energy: -6.443 bonds (distance) P-C4' energy: -8.396 flat angles C4'-P-C4' energy: -7.756 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: -7.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -56.913538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.913538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.913538 (E_RNA) where: Base-Base interactions energy: -24.164 where: short stacking energy: -11.896 Base-Backbone interact. energy: 0.116 local terms energy: -32.865460 where: bonds (distance) C4'-P energy: -9.060 bonds (distance) P-C4' energy: -7.698 flat angles C4'-P-C4' energy: -8.874 flat angles P-C4'-P energy: -4.316 tors. eta vs tors. theta energy: -2.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -47.939862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.939862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.939862 (E_RNA) where: Base-Base interactions energy: -13.494 where: short stacking energy: -9.902 Base-Backbone interact. energy: -0.195 local terms energy: -34.250933 where: bonds (distance) C4'-P energy: -7.543 bonds (distance) P-C4' energy: -8.886 flat angles C4'-P-C4' energy: -9.323 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: -2.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -62.878872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.878872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.878872 (E_RNA) where: Base-Base interactions energy: -31.456 where: short stacking energy: -31.456 Base-Backbone interact. energy: -0.001 local terms energy: -31.421098 where: bonds (distance) C4'-P energy: -5.171 bonds (distance) P-C4' energy: -8.460 flat angles C4'-P-C4' energy: -7.500 flat angles P-C4'-P energy: -3.749 tors. eta vs tors. theta energy: -6.541 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: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -48.725425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.725425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.725425 (E_RNA) where: Base-Base interactions energy: -20.893 where: short stacking energy: -13.984 Base-Backbone interact. energy: 0.469 local terms energy: -28.301456 where: bonds (distance) C4'-P energy: -4.834 bonds (distance) P-C4' energy: -6.868 flat angles C4'-P-C4' energy: -9.003 flat angles P-C4'-P energy: -5.190 tors. eta vs tors. theta energy: -2.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -104.454406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.454406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.454406 (E_RNA) where: Base-Base interactions energy: -63.854 where: short stacking energy: -34.583 Base-Backbone interact. energy: -0.787 local terms energy: -39.812982 where: bonds (distance) C4'-P energy: -8.926 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -8.447 flat angles P-C4'-P energy: -7.447 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: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -97.732416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.732416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.732416 (E_RNA) where: Base-Base interactions energy: -56.615 where: short stacking energy: -29.415 Base-Backbone interact. energy: -0.112 local terms energy: -41.005260 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -8.760 flat angles C4'-P-C4' energy: -8.107 flat angles P-C4'-P energy: -6.442 tors. eta vs tors. theta energy: -7.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -64.937322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.937322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.937322 (E_RNA) where: Base-Base interactions energy: -22.278 where: short stacking energy: -22.278 Base-Backbone interact. energy: -0.002 local terms energy: -42.656752 where: bonds (distance) C4'-P energy: -7.921 bonds (distance) P-C4' energy: -10.920 flat angles C4'-P-C4' energy: -9.932 flat angles P-C4'-P energy: -5.793 tors. eta vs tors. theta energy: -8.091 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: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -69.937770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.937770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.937770 (E_RNA) where: Base-Base interactions energy: -30.515 where: short stacking energy: -23.025 Base-Backbone interact. energy: -0.003 local terms energy: -39.419920 where: bonds (distance) C4'-P energy: -9.557 bonds (distance) P-C4' energy: -11.336 flat angles C4'-P-C4' energy: -7.086 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -4.944 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: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -59.133621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.133621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.133621 (E_RNA) where: Base-Base interactions energy: -25.400 where: short stacking energy: -21.294 Base-Backbone interact. energy: -0.180 local terms energy: -33.553926 where: bonds (distance) C4'-P energy: -9.585 bonds (distance) P-C4' energy: -8.450 flat angles C4'-P-C4' energy: -8.957 flat angles P-C4'-P energy: -3.477 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: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -64.150470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.150470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.150470 (E_RNA) where: Base-Base interactions energy: -27.365 where: short stacking energy: -24.778 Base-Backbone interact. energy: -0.003 local terms energy: -36.782233 where: bonds (distance) C4'-P energy: -8.074 bonds (distance) P-C4' energy: -6.764 flat angles C4'-P-C4' energy: -9.252 flat angles P-C4'-P energy: -6.257 tors. eta vs tors. theta energy: -6.436 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: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -65.882036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.882036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.882036 (E_RNA) where: Base-Base interactions energy: -36.658 where: short stacking energy: -16.768 Base-Backbone interact. energy: -0.138 local terms energy: -29.086112 where: bonds (distance) C4'-P energy: -8.207 bonds (distance) P-C4' energy: -5.067 flat angles C4'-P-C4' energy: -10.099 flat angles P-C4'-P energy: -1.118 tors. eta vs tors. theta energy: -4.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -51.267989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.267989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.267989 (E_RNA) where: Base-Base interactions energy: -23.873 where: short stacking energy: -15.753 Base-Backbone interact. energy: -0.072 local terms energy: -27.323607 where: bonds (distance) C4'-P energy: -9.068 bonds (distance) P-C4' energy: -5.457 flat angles C4'-P-C4' energy: -6.254 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: 1.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -56.994787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.994787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.994787 (E_RNA) where: Base-Base interactions energy: -21.345 where: short stacking energy: -16.798 Base-Backbone interact. energy: -0.254 local terms energy: -35.395526 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -8.877 flat angles C4'-P-C4' energy: -7.132 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -2.925 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: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -49.960429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.960429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.960429 (E_RNA) where: Base-Base interactions energy: -15.068 where: short stacking energy: -10.293 Base-Backbone interact. energy: -0.095 local terms energy: -34.797593 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -10.852 flat angles C4'-P-C4' energy: -4.098 flat angles P-C4'-P energy: -4.213 tors. eta vs tors. theta energy: -8.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -105.808846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.808846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.808846 (E_RNA) where: Base-Base interactions energy: -65.195 where: short stacking energy: -35.369 Base-Backbone interact. energy: -0.000 local terms energy: -40.613965 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -7.745 flat angles P-C4'-P energy: -5.912 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: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -73.896432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.896432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.896432 (E_RNA) where: Base-Base interactions energy: -36.222 where: short stacking energy: -30.895 Base-Backbone interact. energy: -0.100 local terms energy: -37.574789 where: bonds (distance) C4'-P energy: -10.061 bonds (distance) P-C4' energy: -8.919 flat angles C4'-P-C4' energy: -9.921 flat angles P-C4'-P energy: -4.014 tors. eta vs tors. theta energy: -4.659 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: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -101.806906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.806906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.806906 (E_RNA) where: Base-Base interactions energy: -63.058 where: short stacking energy: -25.201 Base-Backbone interact. energy: -0.086 local terms energy: -38.662740 where: bonds (distance) C4'-P energy: -7.722 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -11.114 flat angles P-C4'-P energy: -3.228 tors. eta vs tors. theta energy: -7.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -68.372321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.372321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.372321 (E_RNA) where: Base-Base interactions energy: -27.707 where: short stacking energy: -27.707 Base-Backbone interact. energy: -0.022 local terms energy: -40.643825 where: bonds (distance) C4'-P energy: -9.394 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -8.717 flat angles P-C4'-P energy: -7.295 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: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -67.208779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.208779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.208779 (E_RNA) where: Base-Base interactions energy: -31.130 where: short stacking energy: -22.791 Base-Backbone interact. energy: -0.272 local terms energy: -35.806826 where: bonds (distance) C4'-P energy: -9.067 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -4.869 flat angles P-C4'-P energy: -5.081 tors. eta vs tors. theta energy: -6.134 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: 153 Temperature: 1.150000 Total energy: -54.921969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.921969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.921969 (E_RNA) where: Base-Base interactions energy: -23.107 where: short stacking energy: -17.797 Base-Backbone interact. energy: -0.163 local terms energy: -31.652838 where: bonds (distance) C4'-P energy: -7.416 bonds (distance) P-C4' energy: -6.397 flat angles C4'-P-C4' energy: -7.688 flat angles P-C4'-P energy: -6.602 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: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -63.015363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.015363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.015363 (E_RNA) where: Base-Base interactions energy: -29.910 where: short stacking energy: -23.962 Base-Backbone interact. energy: -0.016 local terms energy: -33.089596 where: bonds (distance) C4'-P energy: -5.577 bonds (distance) P-C4' energy: -9.541 flat angles C4'-P-C4' energy: -3.919 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: -8.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -52.417285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.417285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.417285 (E_RNA) where: Base-Base interactions energy: -20.450 where: short stacking energy: -18.927 Base-Backbone interact. energy: -0.080 local terms energy: -31.886826 where: bonds (distance) C4'-P energy: -7.630 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -7.049 flat angles P-C4'-P energy: -3.081 tors. eta vs tors. theta energy: -3.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -65.302755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.302755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.302755 (E_RNA) where: Base-Base interactions energy: -35.313 where: short stacking energy: -17.586 Base-Backbone interact. energy: -0.572 local terms energy: -29.417730 where: bonds (distance) C4'-P energy: -7.917 bonds (distance) P-C4' energy: -5.810 flat angles C4'-P-C4' energy: -7.096 flat angles P-C4'-P energy: -5.179 tors. eta vs tors. theta energy: -3.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -50.341967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.341967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.341967 (E_RNA) where: Base-Base interactions energy: -27.008 where: short stacking energy: -16.053 Base-Backbone interact. energy: 0.624 local terms energy: -23.957146 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -7.368 flat angles C4'-P-C4' energy: -6.071 flat angles P-C4'-P energy: -0.029 tors. eta vs tors. theta energy: -0.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -105.671470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.671470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.671470 (E_RNA) where: Base-Base interactions energy: -64.600 where: short stacking energy: -33.358 Base-Backbone interact. energy: -0.000 local terms energy: -41.070944 where: bonds (distance) C4'-P energy: -7.905 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -8.661 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -7.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -79.330256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.330256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.330256 (E_RNA) where: Base-Base interactions energy: -38.444 where: short stacking energy: -33.681 Base-Backbone interact. energy: -0.099 local terms energy: -40.787210 where: bonds (distance) C4'-P energy: -8.649 bonds (distance) P-C4' energy: -9.669 flat angles C4'-P-C4' energy: -7.239 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -7.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -102.178387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.178387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.178387 (E_RNA) where: Base-Base interactions energy: -56.006 where: short stacking energy: -28.848 Base-Backbone interact. energy: -0.044 local terms energy: -46.129017 where: bonds (distance) C4'-P energy: -9.709 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -9.679 flat angles P-C4'-P energy: -6.663 tors. eta vs tors. theta energy: -9.658 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: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -72.711942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.711942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.711942 (E_RNA) where: Base-Base interactions energy: -34.622 where: short stacking energy: -27.379 Base-Backbone interact. energy: -0.173 local terms energy: -37.917055 where: bonds (distance) C4'-P energy: -9.059 bonds (distance) P-C4' energy: -8.154 flat angles C4'-P-C4' energy: -9.146 flat angles P-C4'-P energy: -1.829 tors. eta vs tors. theta energy: -9.729 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: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -68.951430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.951430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.951430 (E_RNA) where: Base-Base interactions energy: -34.471 where: short stacking energy: -22.210 Base-Backbone interact. energy: -0.198 local terms energy: -34.282198 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -6.420 flat angles C4'-P-C4' energy: -7.646 flat angles P-C4'-P energy: -5.970 tors. eta vs tors. theta energy: -4.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -53.166630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.166630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.166630 (E_RNA) where: Base-Base interactions energy: -15.481 where: short stacking energy: -15.481 Base-Backbone interact. energy: -0.047 local terms energy: -37.638258 where: bonds (distance) C4'-P energy: -9.787 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -7.722 flat angles P-C4'-P energy: -5.346 tors. eta vs tors. theta energy: -3.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -64.029066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.029066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.029066 (E_RNA) where: Base-Base interactions energy: -27.740 where: short stacking energy: -23.239 Base-Backbone interact. energy: -0.156 local terms energy: -36.132728 where: bonds (distance) C4'-P energy: -9.158 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -7.692 flat angles P-C4'-P energy: -5.650 tors. eta vs tors. theta energy: -3.809 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: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -48.333976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.333976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.333976 (E_RNA) where: Base-Base interactions energy: -17.050 where: short stacking energy: -8.909 Base-Backbone interact. energy: -0.115 local terms energy: -31.168682 where: bonds (distance) C4'-P energy: -8.595 bonds (distance) P-C4' energy: -7.287 flat angles C4'-P-C4' energy: -7.810 flat angles P-C4'-P energy: -4.988 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: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -59.996468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.996468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.996468 (E_RNA) where: Base-Base interactions energy: -28.058 where: short stacking energy: -19.832 Base-Backbone interact. energy: -0.081 local terms energy: -31.858082 where: bonds (distance) C4'-P energy: -9.672 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -7.272 flat angles P-C4'-P energy: -4.710 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: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -50.201040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.201040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.201040 (E_RNA) where: Base-Base interactions energy: -19.764 where: short stacking energy: -19.764 Base-Backbone interact. energy: -0.001 local terms energy: -30.436009 where: bonds (distance) C4'-P energy: -7.524 bonds (distance) P-C4' energy: -6.703 flat angles C4'-P-C4' energy: -8.406 flat angles P-C4'-P energy: -3.241 tors. eta vs tors. theta energy: -4.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -101.452575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.452575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.452575 (E_RNA) where: Base-Base interactions energy: -60.748 where: short stacking energy: -32.112 Base-Backbone interact. energy: -0.002 local terms energy: -40.702090 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -8.134 flat angles C4'-P-C4' energy: -9.289 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -5.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -91.829041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.829041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.829041 (E_RNA) where: Base-Base interactions energy: -52.510 where: short stacking energy: -23.801 Base-Backbone interact. energy: -0.004 local terms energy: -39.314862 where: bonds (distance) C4'-P energy: -8.818 bonds (distance) P-C4' energy: -10.004 flat angles C4'-P-C4' energy: -9.593 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -4.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -70.492170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.492170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.492170 (E_RNA) where: Base-Base interactions energy: -28.637 where: short stacking energy: -28.637 Base-Backbone interact. energy: -0.003 local terms energy: -41.852646 where: bonds (distance) C4'-P energy: -9.386 bonds (distance) P-C4' energy: -10.221 flat angles C4'-P-C4' energy: -7.743 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -8.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -71.707739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.707739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.707739 (E_RNA) where: Base-Base interactions energy: -35.094 where: short stacking energy: -17.695 Base-Backbone interact. energy: -0.017 local terms energy: -36.596890 where: bonds (distance) C4'-P energy: -7.531 bonds (distance) P-C4' energy: -9.527 flat angles C4'-P-C4' energy: -10.320 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -0.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -59.176469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.176469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.176469 (E_RNA) where: Base-Base interactions energy: -22.762 where: short stacking energy: -22.626 Base-Backbone interact. energy: -0.015 local terms energy: -36.399515 where: bonds (distance) C4'-P energy: -7.698 bonds (distance) P-C4' energy: -11.349 flat angles C4'-P-C4' energy: -6.620 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -3.303 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: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -68.886634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.886634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.886634 (E_RNA) where: Base-Base interactions energy: -31.749 where: short stacking energy: -21.315 Base-Backbone interact. energy: -0.068 local terms energy: -37.069662 where: bonds (distance) C4'-P energy: -8.935 bonds (distance) P-C4' energy: -10.917 flat angles C4'-P-C4' energy: -8.374 flat angles P-C4'-P energy: -4.910 tors. eta vs tors. theta energy: -3.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -58.403727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.403727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.403727 (E_RNA) where: Base-Base interactions energy: -23.766 where: short stacking energy: -23.135 Base-Backbone interact. energy: -0.014 local terms energy: -34.623592 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -8.604 flat angles C4'-P-C4' energy: -5.768 flat angles P-C4'-P energy: -4.370 tors. eta vs tors. theta energy: -6.583 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: 155 Temperature: 1.250000 Total energy: -49.476315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.476315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.476315 (E_RNA) where: Base-Base interactions energy: -11.876 where: short stacking energy: -11.233 Base-Backbone interact. energy: -0.097 local terms energy: -37.503199 where: bonds (distance) C4'-P energy: -9.502 bonds (distance) P-C4' energy: -9.616 flat angles C4'-P-C4' energy: -10.364 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -0.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -51.765955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.765955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.765955 (E_RNA) where: Base-Base interactions energy: -15.489 where: short stacking energy: -15.344 Base-Backbone interact. energy: 1.925 local terms energy: -38.201482 where: bonds (distance) C4'-P energy: -7.922 bonds (distance) P-C4' energy: -10.223 flat angles C4'-P-C4' energy: -8.906 flat angles P-C4'-P energy: -7.328 tors. eta vs tors. theta energy: -3.822 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: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -56.878444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.878444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.878444 (E_RNA) where: Base-Base interactions energy: -28.664 where: short stacking energy: -19.158 Base-Backbone interact. energy: -0.003 local terms energy: -28.211541 where: bonds (distance) C4'-P energy: -9.560 bonds (distance) P-C4' energy: -7.491 flat angles C4'-P-C4' energy: -4.999 flat angles P-C4'-P energy: -3.365 tors. eta vs tors. theta energy: -2.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -105.516434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.516434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.516434 (E_RNA) where: Base-Base interactions energy: -68.992 where: short stacking energy: -34.111 Base-Backbone interact. energy: -0.999 local terms energy: -35.525946 where: bonds (distance) C4'-P energy: -10.524 bonds (distance) P-C4' energy: -6.728 flat angles C4'-P-C4' energy: -3.343 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -6.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -101.873441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.873441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.873441 (E_RNA) where: Base-Base interactions energy: -62.278 where: short stacking energy: -24.427 Base-Backbone interact. energy: -1.145 local terms energy: -38.450204 where: bonds (distance) C4'-P energy: -7.784 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -7.439 flat angles P-C4'-P energy: -3.529 tors. eta vs tors. theta energy: -9.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -65.791814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.791814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.791814 (E_RNA) where: Base-Base interactions energy: -29.012 where: short stacking energy: -29.012 Base-Backbone interact. energy: -0.008 local terms energy: -36.771375 where: bonds (distance) C4'-P energy: -8.517 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -6.207 flat angles P-C4'-P energy: -5.692 tors. eta vs tors. theta energy: -6.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -72.236039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.236039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.236039 (E_RNA) where: Base-Base interactions energy: -31.223 where: short stacking energy: -30.856 Base-Backbone interact. energy: -0.000 local terms energy: -41.012545 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -9.895 flat angles C4'-P-C4' energy: -8.239 flat angles P-C4'-P energy: -4.048 tors. eta vs tors. theta energy: -8.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -62.573163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.573163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.573163 (E_RNA) where: Base-Base interactions energy: -30.940 where: short stacking energy: -20.976 Base-Backbone interact. energy: -0.030 local terms energy: -31.603411 where: bonds (distance) C4'-P energy: -5.831 bonds (distance) P-C4' energy: -7.533 flat angles C4'-P-C4' energy: -9.157 flat angles P-C4'-P energy: -4.642 tors. eta vs tors. theta energy: -4.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -63.100716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.100716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.100716 (E_RNA) where: Base-Base interactions energy: -24.546 where: short stacking energy: -23.655 Base-Backbone interact. energy: -0.003 local terms energy: -38.552135 where: bonds (distance) C4'-P energy: -7.304 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -7.244 flat angles P-C4'-P energy: -7.521 tors. eta vs tors. theta energy: -6.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -52.332676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.332676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.332676 (E_RNA) where: Base-Base interactions energy: -18.737 where: short stacking energy: -17.156 Base-Backbone interact. energy: -0.093 local terms energy: -33.502668 where: bonds (distance) C4'-P energy: -8.529 bonds (distance) P-C4' energy: -9.048 flat angles C4'-P-C4' energy: -10.316 flat angles P-C4'-P energy: -3.577 tors. eta vs tors. theta energy: -2.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -59.648468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.648468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.648468 (E_RNA) where: Base-Base interactions energy: -27.708 where: short stacking energy: -23.587 Base-Backbone interact. energy: -0.008 local terms energy: -31.931957 where: bonds (distance) C4'-P energy: -6.990 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -6.089 flat angles P-C4'-P energy: -2.203 tors. eta vs tors. theta energy: -6.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -49.126084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.126084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.126084 (E_RNA) where: Base-Base interactions energy: -22.391 where: short stacking energy: -17.214 Base-Backbone interact. energy: -0.004 local terms energy: -26.731722 where: bonds (distance) C4'-P energy: -6.563 bonds (distance) P-C4' energy: -6.873 flat angles C4'-P-C4' energy: -9.931 flat angles P-C4'-P energy: -1.088 tors. eta vs tors. theta energy: -2.277 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: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -45.899341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.899341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.899341 (E_RNA) where: Base-Base interactions energy: -21.587 where: short stacking energy: -12.058 Base-Backbone interact. energy: -0.079 local terms energy: -24.233151 where: bonds (distance) C4'-P energy: -7.221 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -2.036 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: 1.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -101.430522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.430522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.430522 (E_RNA) where: Base-Base interactions energy: -57.874 where: short stacking energy: -27.114 Base-Backbone interact. energy: -0.000 local terms energy: -43.556484 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -8.657 flat angles C4'-P-C4' energy: -9.740 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -7.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -93.181931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.181931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.181931 (E_RNA) where: Base-Base interactions energy: -59.153 where: short stacking energy: -30.326 Base-Backbone interact. energy: -0.002 local terms energy: -34.026877 where: bonds (distance) C4'-P energy: -4.583 bonds (distance) P-C4' energy: -8.892 flat angles C4'-P-C4' energy: -8.966 flat angles P-C4'-P energy: -5.412 tors. eta vs tors. theta energy: -6.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -72.520908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.520908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.520908 (E_RNA) where: Base-Base interactions energy: -34.426 where: short stacking energy: -25.612 Base-Backbone interact. energy: -0.008 local terms energy: -38.087044 where: bonds (distance) C4'-P energy: -6.489 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -9.680 flat angles P-C4'-P energy: -6.713 tors. eta vs tors. theta energy: -4.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -75.220446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.220446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.220446 (E_RNA) where: Base-Base interactions energy: -37.108 where: short stacking energy: -26.627 Base-Backbone interact. energy: 1.324 local terms energy: -39.436247 where: bonds (distance) C4'-P energy: -9.412 bonds (distance) P-C4' energy: -9.285 flat angles C4'-P-C4' energy: -10.151 flat angles P-C4'-P energy: -5.947 tors. eta vs tors. theta energy: -4.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -61.940547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.940547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.940547 (E_RNA) where: Base-Base interactions energy: -32.448 where: short stacking energy: -25.470 Base-Backbone interact. energy: -0.003 local terms energy: -29.490217 where: bonds (distance) C4'-P energy: -5.747 bonds (distance) P-C4' energy: -7.518 flat angles C4'-P-C4' energy: -6.800 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -2.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -64.299756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.299756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.299756 (E_RNA) where: Base-Base interactions energy: -29.799 where: short stacking energy: -20.449 Base-Backbone interact. energy: -0.006 local terms energy: -34.494191 where: bonds (distance) C4'-P energy: -5.851 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -8.380 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -2.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -55.083149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.083149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.083149 (E_RNA) where: Base-Base interactions energy: -24.766 where: short stacking energy: -24.766 Base-Backbone interact. energy: 0.220 local terms energy: -30.537884 where: bonds (distance) C4'-P energy: -6.886 bonds (distance) P-C4' energy: -8.266 flat angles C4'-P-C4' energy: -3.349 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -4.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -52.105802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.105802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.105802 (E_RNA) where: Base-Base interactions energy: -22.112 where: short stacking energy: -16.880 Base-Backbone interact. energy: -0.096 local terms energy: -29.897245 where: bonds (distance) C4'-P energy: -7.921 bonds (distance) P-C4' energy: -9.904 flat angles C4'-P-C4' energy: -3.781 flat angles P-C4'-P energy: -4.835 tors. eta vs tors. theta energy: -3.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -52.437051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.437051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.437051 (E_RNA) where: Base-Base interactions energy: -19.441 where: short stacking energy: -19.441 Base-Backbone interact. energy: -0.008 local terms energy: -32.988264 where: bonds (distance) C4'-P energy: -6.090 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -10.121 flat angles P-C4'-P energy: -6.218 tors. eta vs tors. theta energy: -2.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -55.809222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.809222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.809222 (E_RNA) where: Base-Base interactions energy: -26.054 where: short stacking energy: -20.955 Base-Backbone interact. energy: -0.003 local terms energy: -29.752579 where: bonds (distance) C4'-P energy: -5.615 bonds (distance) P-C4' energy: -7.819 flat angles C4'-P-C4' energy: -10.792 flat angles P-C4'-P energy: -4.007 tors. eta vs tors. theta energy: -1.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -95.650937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.650937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.650937 (E_RNA) where: Base-Base interactions energy: -60.779 where: short stacking energy: -26.978 Base-Backbone interact. energy: -1.220 local terms energy: -33.651621 where: bonds (distance) C4'-P energy: -4.492 bonds (distance) P-C4' energy: -10.057 flat angles C4'-P-C4' energy: -8.172 flat angles P-C4'-P energy: -6.042 tors. eta vs tors. theta energy: -4.889 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: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -97.571027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.571027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.571027 (E_RNA) where: Base-Base interactions energy: -60.513 where: short stacking energy: -27.528 Base-Backbone interact. energy: -0.394 local terms energy: -36.663568 where: bonds (distance) C4'-P energy: -7.585 bonds (distance) P-C4' energy: -7.709 flat angles C4'-P-C4' energy: -7.097 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: -7.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -66.013634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.013634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.013634 (E_RNA) where: Base-Base interactions energy: -26.750 where: short stacking energy: -26.750 Base-Backbone interact. energy: -0.000 local terms energy: -39.263312 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -6.510 flat angles C4'-P-C4' energy: -8.999 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -5.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -64.854690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.854690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.854690 (E_RNA) where: Base-Base interactions energy: -23.420 where: short stacking energy: -21.607 Base-Backbone interact. energy: 0.089 local terms energy: -41.524047 where: bonds (distance) C4'-P energy: -8.686 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -10.640 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -4.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -71.699695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.699695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.699695 (E_RNA) where: Base-Base interactions energy: -38.506 where: short stacking energy: -22.417 Base-Backbone interact. energy: -0.159 local terms energy: -33.034152 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -5.822 flat angles C4'-P-C4' energy: -7.739 flat angles P-C4'-P energy: -5.201 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: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -55.692359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.692359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.692359 (E_RNA) where: Base-Base interactions energy: -25.782 where: short stacking energy: -17.496 Base-Backbone interact. energy: -0.022 local terms energy: -29.888343 where: bonds (distance) C4'-P energy: -4.076 bonds (distance) P-C4' energy: -10.057 flat angles C4'-P-C4' energy: -8.549 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -1.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -64.831697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.831697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.831697 (E_RNA) where: Base-Base interactions energy: -36.124 where: short stacking energy: -16.857 Base-Backbone interact. energy: -0.001 local terms energy: -28.707155 where: bonds (distance) C4'-P energy: -7.586 bonds (distance) P-C4' energy: -5.034 flat angles C4'-P-C4' energy: -5.629 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: -2.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -50.148934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.148934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.148934 (E_RNA) where: Base-Base interactions energy: -19.567 where: short stacking energy: -18.516 Base-Backbone interact. energy: -0.088 local terms energy: -30.493654 where: bonds (distance) C4'-P energy: -8.235 bonds (distance) P-C4' energy: -7.247 flat angles C4'-P-C4' energy: -7.722 flat angles P-C4'-P energy: -2.568 tors. eta vs tors. theta energy: -4.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -66.315758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.315758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.315758 (E_RNA) where: Base-Base interactions energy: -36.624 where: short stacking energy: -23.418 Base-Backbone interact. energy: -0.005 local terms energy: -29.687001 where: bonds (distance) C4'-P energy: -1.657 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -6.774 flat angles P-C4'-P energy: -5.625 tors. eta vs tors. theta energy: -7.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -49.132926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.132926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.132926 (E_RNA) where: Base-Base interactions energy: -21.066 where: short stacking energy: -16.096 Base-Backbone interact. energy: -0.084 local terms energy: -27.982296 where: bonds (distance) C4'-P energy: -6.567 bonds (distance) P-C4' energy: -6.357 flat angles C4'-P-C4' energy: -6.907 flat angles P-C4'-P energy: -5.427 tors. eta vs tors. theta energy: -2.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -100.377485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.377485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.377485 (E_RNA) where: Base-Base interactions energy: -69.643 where: short stacking energy: -25.764 Base-Backbone interact. energy: -0.667 local terms energy: -30.067698 where: bonds (distance) C4'-P energy: -5.910 bonds (distance) P-C4' energy: -9.528 flat angles C4'-P-C4' energy: -8.296 flat angles P-C4'-P energy: -4.604 tors. eta vs tors. theta energy: -1.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -95.928740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.928740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.928740 (E_RNA) where: Base-Base interactions energy: -57.429 where: short stacking energy: -29.428 Base-Backbone interact. energy: 0.332 local terms energy: -38.831634 where: bonds (distance) C4'-P energy: -9.254 bonds (distance) P-C4' energy: -9.291 flat angles C4'-P-C4' energy: -9.166 flat angles P-C4'-P energy: -6.002 tors. eta vs tors. theta energy: -5.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -65.466872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.466872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.466872 (E_RNA) where: Base-Base interactions energy: -28.886 where: short stacking energy: -28.886 Base-Backbone interact. energy: -0.098 local terms energy: -36.482682 where: bonds (distance) C4'-P energy: -8.397 bonds (distance) P-C4' energy: -6.542 flat angles C4'-P-C4' energy: -9.869 flat angles P-C4'-P energy: -5.269 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: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -64.806111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.806111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.806111 (E_RNA) where: Base-Base interactions energy: -27.411 where: short stacking energy: -27.411 Base-Backbone interact. energy: 0.841 local terms energy: -38.236045 where: bonds (distance) C4'-P energy: -8.469 bonds (distance) P-C4' energy: -8.466 flat angles C4'-P-C4' energy: -8.993 flat angles P-C4'-P energy: -4.051 tors. eta vs tors. theta energy: -8.257 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: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -63.348148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.348148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.348148 (E_RNA) where: Base-Base interactions energy: -28.307 where: short stacking energy: -28.307 Base-Backbone interact. energy: -0.108 local terms energy: -34.933097 where: bonds (distance) C4'-P energy: -7.813 bonds (distance) P-C4' energy: -10.122 flat angles C4'-P-C4' energy: -4.784 flat angles P-C4'-P energy: -5.026 tors. eta vs tors. theta energy: -7.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -64.605935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.605935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.605935 (E_RNA) where: Base-Base interactions energy: -30.097 where: short stacking energy: -16.084 Base-Backbone interact. energy: 0.156 local terms energy: -34.665219 where: bonds (distance) C4'-P energy: -7.408 bonds (distance) P-C4' energy: -9.485 flat angles C4'-P-C4' energy: -8.616 flat angles P-C4'-P energy: -6.955 tors. eta vs tors. theta energy: -2.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -55.288676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.288676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.288676 (E_RNA) where: Base-Base interactions energy: -16.847 where: short stacking energy: -16.702 Base-Backbone interact. energy: -0.064 local terms energy: -38.377905 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -6.842 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -2.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -81.325094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.325094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.325094 (E_RNA) where: Base-Base interactions energy: -44.379 where: short stacking energy: -25.592 Base-Backbone interact. energy: -0.535 local terms energy: -36.411657 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -7.844 flat angles C4'-P-C4' energy: -6.222 flat angles P-C4'-P energy: -3.756 tors. eta vs tors. theta energy: -8.368 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: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -52.659534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.659534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.659534 (E_RNA) where: Base-Base interactions energy: -13.791 where: short stacking energy: -13.791 Base-Backbone interact. energy: -0.009 local terms energy: -38.859652 where: bonds (distance) C4'-P energy: -6.485 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -8.123 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: -6.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -47.393421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.393421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.393421 (E_RNA) where: Base-Base interactions energy: -20.301 where: short stacking energy: -20.301 Base-Backbone interact. energy: -0.012 local terms energy: -27.080202 where: bonds (distance) C4'-P energy: -9.386 bonds (distance) P-C4' energy: -6.585 flat angles C4'-P-C4' energy: -7.250 flat angles P-C4'-P energy: -3.969 tors. eta vs tors. theta energy: 0.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -102.648343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.648343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.648343 (E_RNA) where: Base-Base interactions energy: -60.716 where: short stacking energy: -31.939 Base-Backbone interact. energy: -0.265 local terms energy: -41.668251 where: bonds (distance) C4'-P energy: -8.694 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -7.655 flat angles P-C4'-P energy: -4.989 tors. eta vs tors. theta energy: -10.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -89.392812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.392812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.392812 (E_RNA) where: Base-Base interactions energy: -52.685 where: short stacking energy: -27.702 Base-Backbone interact. energy: -0.009 local terms energy: -36.698416 where: bonds (distance) C4'-P energy: -6.911 bonds (distance) P-C4' energy: -9.862 flat angles C4'-P-C4' energy: -8.896 flat angles P-C4'-P energy: -5.856 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: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -63.788749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.788749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.788749 (E_RNA) where: Base-Base interactions energy: -28.225 where: short stacking energy: -18.673 Base-Backbone interact. energy: -0.009 local terms energy: -35.554747 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -9.098 flat angles C4'-P-C4' energy: -9.793 flat angles P-C4'-P energy: -4.699 tors. eta vs tors. theta energy: -2.952 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: 160 Temperature: 1.050000 Total energy: -69.582377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.582377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.582377 (E_RNA) where: Base-Base interactions energy: -36.122 where: short stacking energy: -26.860 Base-Backbone interact. energy: -0.039 local terms energy: -33.421070 where: bonds (distance) C4'-P energy: -7.197 bonds (distance) P-C4' energy: -7.344 flat angles C4'-P-C4' energy: -8.639 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -3.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -78.818743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.818743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.818743 (E_RNA) where: Base-Base interactions energy: -42.689 where: short stacking energy: -28.641 Base-Backbone interact. energy: -0.002 local terms energy: -36.127035 where: bonds (distance) C4'-P energy: -7.204 bonds (distance) P-C4' energy: -11.339 flat angles C4'-P-C4' energy: -9.315 flat angles P-C4'-P energy: -1.200 tors. eta vs tors. theta energy: -7.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -68.888388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.888388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.888388 (E_RNA) where: Base-Base interactions energy: -41.835 where: short stacking energy: -9.973 Base-Backbone interact. energy: -0.159 local terms energy: -26.894534 where: bonds (distance) C4'-P energy: -9.449 bonds (distance) P-C4' energy: -10.123 flat angles C4'-P-C4' energy: -6.753 flat angles P-C4'-P energy: -1.312 tors. eta vs tors. theta energy: 0.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -58.864240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.864240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.864240 (E_RNA) where: Base-Base interactions energy: -23.867 where: short stacking energy: -23.867 Base-Backbone interact. energy: -0.001 local terms energy: -34.996260 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -6.690 flat angles C4'-P-C4' energy: -9.898 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -4.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -62.687334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.687334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.687334 (E_RNA) where: Base-Base interactions energy: -27.629 where: short stacking energy: -23.636 Base-Backbone interact. energy: -0.032 local terms energy: -35.027134 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -8.911 flat angles C4'-P-C4' energy: -9.732 flat angles P-C4'-P energy: -2.296 tors. eta vs tors. theta energy: -3.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -51.596689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.596689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.596689 (E_RNA) where: Base-Base interactions energy: -20.106 where: short stacking energy: -18.815 Base-Backbone interact. energy: -0.045 local terms energy: -31.445125 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -8.464 flat angles C4'-P-C4' energy: -6.405 flat angles P-C4'-P energy: -5.717 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: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -55.097812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.097812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.097812 (E_RNA) where: Base-Base interactions energy: -21.449 where: short stacking energy: -21.449 Base-Backbone interact. energy: -0.205 local terms energy: -33.443896 where: bonds (distance) C4'-P energy: -7.047 bonds (distance) P-C4' energy: -9.803 flat angles C4'-P-C4' energy: -9.524 flat angles P-C4'-P energy: -2.875 tors. eta vs tors. theta energy: -4.195 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: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -105.788500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.788500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.788500 (E_RNA) where: Base-Base interactions energy: -59.455 where: short stacking energy: -29.777 Base-Backbone interact. energy: -0.177 local terms energy: -46.156340 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -9.729 flat angles C4'-P-C4' energy: -10.111 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: -9.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -97.699994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.699994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.699994 (E_RNA) where: Base-Base interactions energy: -54.203 where: short stacking energy: -24.044 Base-Backbone interact. energy: -0.137 local terms energy: -43.360357 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -10.855 flat angles C4'-P-C4' energy: -9.914 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -7.478 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: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -70.019404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.019404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.019404 (E_RNA) where: Base-Base interactions energy: -29.553 where: short stacking energy: -17.840 Base-Backbone interact. energy: -0.069 local terms energy: -40.397032 where: bonds (distance) C4'-P energy: -9.064 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -9.329 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -3.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -68.834589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.834589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.834589 (E_RNA) where: Base-Base interactions energy: -27.117 where: short stacking energy: -27.117 Base-Backbone interact. energy: -0.048 local terms energy: -41.669291 where: bonds (distance) C4'-P energy: -9.734 bonds (distance) P-C4' energy: -8.819 flat angles C4'-P-C4' energy: -10.868 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -5.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -58.830915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.830915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.830915 (E_RNA) where: Base-Base interactions energy: -23.034 where: short stacking energy: -12.410 Base-Backbone interact. energy: -0.050 local terms energy: -35.746210 where: bonds (distance) C4'-P energy: -8.894 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -8.792 flat angles P-C4'-P energy: -4.876 tors. eta vs tors. theta energy: -2.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -53.499707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.499707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.499707 (E_RNA) where: Base-Base interactions energy: -23.827 where: short stacking energy: -23.827 Base-Backbone interact. energy: 0.591 local terms energy: -30.263325 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -8.806 flat angles C4'-P-C4' energy: -8.200 flat angles P-C4'-P energy: -3.789 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: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -55.459969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.459969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.459969 (E_RNA) where: Base-Base interactions energy: -22.147 where: short stacking energy: -16.130 Base-Backbone interact. energy: -0.132 local terms energy: -33.181024 where: bonds (distance) C4'-P energy: -5.648 bonds (distance) P-C4' energy: -10.433 flat angles C4'-P-C4' energy: -7.919 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: -2.241 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: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -58.128564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.128564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.128564 (E_RNA) where: Base-Base interactions energy: -25.612 where: short stacking energy: -12.468 Base-Backbone interact. energy: -0.075 local terms energy: -32.442325 where: bonds (distance) C4'-P energy: -7.399 bonds (distance) P-C4' energy: -10.398 flat angles C4'-P-C4' energy: -5.811 flat angles P-C4'-P energy: -6.529 tors. eta vs tors. theta energy: -2.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -51.374945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.374945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.374945 (E_RNA) where: Base-Base interactions energy: -15.869 where: short stacking energy: -15.869 Base-Backbone interact. energy: -0.126 local terms energy: -35.380470 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -9.485 flat angles P-C4'-P energy: -3.174 tors. eta vs tors. theta energy: -2.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -48.382991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.382991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.382991 (E_RNA) where: Base-Base interactions energy: -19.027 where: short stacking energy: -7.486 Base-Backbone interact. energy: -0.171 local terms energy: -29.184387 where: bonds (distance) C4'-P energy: -7.776 bonds (distance) P-C4' energy: -9.098 flat angles C4'-P-C4' energy: -6.472 flat angles P-C4'-P energy: -4.182 tors. eta vs tors. theta energy: -1.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -109.772103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.772103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.772103 (E_RNA) where: Base-Base interactions energy: -66.228 where: short stacking energy: -36.706 Base-Backbone interact. energy: -0.015 local terms energy: -43.529717 where: bonds (distance) C4'-P energy: -8.790 bonds (distance) P-C4' energy: -6.718 flat angles C4'-P-C4' energy: -10.620 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -10.029 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: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -96.412523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.412523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.412523 (E_RNA) where: Base-Base interactions energy: -67.902 where: short stacking energy: -26.566 Base-Backbone interact. energy: -0.031 local terms energy: -28.479143 where: bonds (distance) C4'-P energy: -9.002 bonds (distance) P-C4' energy: -7.681 flat angles C4'-P-C4' energy: -3.179 flat angles P-C4'-P energy: -2.843 tors. eta vs tors. theta energy: -5.773 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: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -68.292965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.292965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.292965 (E_RNA) where: Base-Base interactions energy: -29.131 where: short stacking energy: -29.131 Base-Backbone interact. energy: -0.002 local terms energy: -39.160106 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -9.156 flat angles P-C4'-P energy: -6.077 tors. eta vs tors. theta energy: -3.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -69.482767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.482767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.482767 (E_RNA) where: Base-Base interactions energy: -32.604 where: short stacking energy: -28.682 Base-Backbone interact. energy: -0.239 local terms energy: -36.639586 where: bonds (distance) C4'-P energy: -6.243 bonds (distance) P-C4' energy: -8.128 flat angles C4'-P-C4' energy: -10.338 flat angles P-C4'-P energy: -6.385 tors. eta vs tors. theta energy: -5.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -67.081324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.081324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.081324 (E_RNA) where: Base-Base interactions energy: -31.062 where: short stacking energy: -31.062 Base-Backbone interact. energy: -0.012 local terms energy: -36.007404 where: bonds (distance) C4'-P energy: -6.154 bonds (distance) P-C4' energy: -6.574 flat angles C4'-P-C4' energy: -8.771 flat angles P-C4'-P energy: -7.046 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: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -61.710242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.710242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.710242 (E_RNA) where: Base-Base interactions energy: -25.678 where: short stacking energy: -22.554 Base-Backbone interact. energy: -0.007 local terms energy: -36.025451 where: bonds (distance) C4'-P energy: -8.244 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -7.279 flat angles P-C4'-P energy: -6.313 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: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -57.911230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.911230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.911230 (E_RNA) where: Base-Base interactions energy: -27.411 where: short stacking energy: -13.197 Base-Backbone interact. energy: -0.003 local terms energy: -30.497828 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -9.606 flat angles C4'-P-C4' energy: -6.979 flat angles P-C4'-P energy: -1.567 tors. eta vs tors. theta energy: -2.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -61.431509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.431509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.431509 (E_RNA) where: Base-Base interactions energy: -25.244 where: short stacking energy: -25.244 Base-Backbone interact. energy: -0.013 local terms energy: -36.174214 where: bonds (distance) C4'-P energy: -9.547 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -5.294 flat angles P-C4'-P energy: -3.596 tors. eta vs tors. theta energy: -6.864 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: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -50.480132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.480132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.480132 (E_RNA) where: Base-Base interactions energy: -24.805 where: short stacking energy: -14.943 Base-Backbone interact. energy: -0.016 local terms energy: -25.659158 where: bonds (distance) C4'-P energy: -6.207 bonds (distance) P-C4' energy: -7.582 flat angles C4'-P-C4' energy: -9.504 flat angles P-C4'-P energy: -4.244 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: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -54.427748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.427748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.427748 (E_RNA) where: Base-Base interactions energy: -20.561 where: short stacking energy: -20.561 Base-Backbone interact. energy: -0.000 local terms energy: -33.866859 where: bonds (distance) C4'-P energy: -8.447 bonds (distance) P-C4' energy: -6.377 flat angles C4'-P-C4' energy: -8.758 flat angles P-C4'-P energy: -5.408 tors. eta vs tors. theta energy: -4.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -104.256248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.256248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.256248 (E_RNA) where: Base-Base interactions energy: -65.042 where: short stacking energy: -37.490 Base-Backbone interact. energy: -0.007 local terms energy: -39.207044 where: bonds (distance) C4'-P energy: -6.120 bonds (distance) P-C4' energy: -10.057 flat angles C4'-P-C4' energy: -8.400 flat angles P-C4'-P energy: -7.299 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: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -77.667727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.667727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.667727 (E_RNA) where: Base-Base interactions energy: -37.342 where: short stacking energy: -21.738 Base-Backbone interact. energy: -0.001 local terms energy: -40.324922 where: bonds (distance) C4'-P energy: -8.509 bonds (distance) P-C4' energy: -8.246 flat angles C4'-P-C4' energy: -9.332 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -6.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -91.982847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.982847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.982847 (E_RNA) where: Base-Base interactions energy: -56.077 where: short stacking energy: -23.050 Base-Backbone interact. energy: 0.229 local terms energy: -36.134872 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -3.901 flat angles P-C4'-P energy: -5.781 tors. eta vs tors. theta energy: -5.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -81.788788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.788788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.788788 (E_RNA) where: Base-Base interactions energy: -44.413 where: short stacking energy: -25.927 Base-Backbone interact. energy: -0.030 local terms energy: -37.345516 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -9.074 flat angles C4'-P-C4' energy: -10.475 flat angles P-C4'-P energy: -3.389 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: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -63.942265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.942265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.942265 (E_RNA) where: Base-Base interactions energy: -27.010 where: short stacking energy: -22.809 Base-Backbone interact. energy: -0.002 local terms energy: -36.930734 where: bonds (distance) C4'-P energy: -8.848 bonds (distance) P-C4' energy: -10.390 flat angles C4'-P-C4' energy: -7.405 flat angles P-C4'-P energy: -3.105 tors. eta vs tors. theta energy: -7.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -59.525828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.525828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.525828 (E_RNA) where: Base-Base interactions energy: -35.185 where: short stacking energy: -26.861 Base-Backbone interact. energy: 0.528 local terms energy: -24.869217 where: bonds (distance) C4'-P energy: -3.312 bonds (distance) P-C4' energy: -9.997 flat angles C4'-P-C4' energy: -7.802 flat angles P-C4'-P energy: 1.007 tors. eta vs tors. theta energy: -4.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -63.217562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.217562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.217562 (E_RNA) where: Base-Base interactions energy: -30.113 where: short stacking energy: -15.249 Base-Backbone interact. energy: -0.325 local terms energy: -32.779205 where: bonds (distance) C4'-P energy: -7.713 bonds (distance) P-C4' energy: -11.339 flat angles C4'-P-C4' energy: -5.731 flat angles P-C4'-P energy: -2.845 tors. eta vs tors. theta energy: -5.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -59.279137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.279137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.279137 (E_RNA) where: Base-Base interactions energy: -24.426 where: short stacking energy: -23.840 Base-Backbone interact. energy: -0.064 local terms energy: -34.788711 where: bonds (distance) C4'-P energy: -7.485 bonds (distance) P-C4' energy: -7.547 flat angles C4'-P-C4' energy: -8.445 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -3.548 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: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -47.350089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.350089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.350089 (E_RNA) where: Base-Base interactions energy: -18.925 where: short stacking energy: -18.483 Base-Backbone interact. energy: -0.211 local terms energy: -28.213497 where: bonds (distance) C4'-P energy: -3.732 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -7.154 flat angles P-C4'-P energy: -4.058 tors. eta vs tors. theta energy: -3.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -47.375824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.375824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.375824 (E_RNA) where: Base-Base interactions energy: -15.407 where: short stacking energy: -15.407 Base-Backbone interact. energy: -0.020 local terms energy: -31.948812 where: bonds (distance) C4'-P energy: -6.276 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -8.279 flat angles P-C4'-P energy: -5.712 tors. eta vs tors. theta energy: -1.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -106.970654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.970654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.970654 (E_RNA) where: Base-Base interactions energy: -62.762 where: short stacking energy: -33.660 Base-Backbone interact. energy: -1.056 local terms energy: -43.153290 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -8.745 flat angles P-C4'-P energy: -5.912 tors. eta vs tors. theta energy: -9.281 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: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -78.628409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.628409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.628409 (E_RNA) where: Base-Base interactions energy: -40.372 where: short stacking energy: -26.464 Base-Backbone interact. energy: -0.001 local terms energy: -38.255817 where: bonds (distance) C4'-P energy: -10.153 bonds (distance) P-C4' energy: -10.039 flat angles C4'-P-C4' energy: -7.162 flat angles P-C4'-P energy: -5.609 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -90.764720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.764720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.764720 (E_RNA) where: Base-Base interactions energy: -54.521 where: short stacking energy: -22.713 Base-Backbone interact. energy: 0.110 local terms energy: -36.354460 where: bonds (distance) C4'-P energy: -9.042 bonds (distance) P-C4' energy: -9.175 flat angles C4'-P-C4' energy: -8.615 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: -2.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -90.435334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.435334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.435334 (E_RNA) where: Base-Base interactions energy: -46.954 where: short stacking energy: -25.627 Base-Backbone interact. energy: -0.095 local terms energy: -43.385769 where: bonds (distance) C4'-P energy: -9.035 bonds (distance) P-C4' energy: -9.665 flat angles C4'-P-C4' energy: -8.402 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -7.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -74.394380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.394380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.394380 (E_RNA) where: Base-Base interactions energy: -32.802 where: short stacking energy: -32.802 Base-Backbone interact. energy: -0.000 local terms energy: -41.592276 where: bonds (distance) C4'-P energy: -9.887 bonds (distance) P-C4' energy: -9.757 flat angles C4'-P-C4' energy: -6.063 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -9.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -60.895333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.895333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.895333 (E_RNA) where: Base-Base interactions energy: -26.511 where: short stacking energy: -21.899 Base-Backbone interact. energy: -0.916 local terms energy: -33.468307 where: bonds (distance) C4'-P energy: -7.482 bonds (distance) P-C4' energy: -8.966 flat angles C4'-P-C4' energy: -7.250 flat angles P-C4'-P energy: -4.979 tors. eta vs tors. theta energy: -4.792 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: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -58.109104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.109104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.109104 (E_RNA) where: Base-Base interactions energy: -21.228 where: short stacking energy: -19.151 Base-Backbone interact. energy: 0.667 local terms energy: -37.548869 where: bonds (distance) C4'-P energy: -8.236 bonds (distance) P-C4' energy: -10.143 flat angles C4'-P-C4' energy: -8.466 flat angles P-C4'-P energy: -7.296 tors. eta vs tors. theta energy: -3.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -55.917267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.917267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.917267 (E_RNA) where: Base-Base interactions energy: -18.765 where: short stacking energy: -18.765 Base-Backbone interact. energy: -0.193 local terms energy: -36.959414 where: bonds (distance) C4'-P energy: -8.844 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -8.245 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -5.553 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: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -54.483557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.483557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.483557 (E_RNA) where: Base-Base interactions energy: -22.779 where: short stacking energy: -16.413 Base-Backbone interact. energy: -0.075 local terms energy: -31.629149 where: bonds (distance) C4'-P energy: -3.955 bonds (distance) P-C4' energy: -8.365 flat angles C4'-P-C4' energy: -9.386 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -2.613 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: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -56.682397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.682397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.682397 (E_RNA) where: Base-Base interactions energy: -24.523 where: short stacking energy: -20.152 Base-Backbone interact. energy: 1.523 local terms energy: -33.682045 where: bonds (distance) C4'-P energy: -5.640 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -9.806 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -0.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -109.951777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.951777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.951777 (E_RNA) where: Base-Base interactions energy: -64.786 where: short stacking energy: -33.182 Base-Backbone interact. energy: -0.001 local terms energy: -45.164533 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -9.245 flat angles C4'-P-C4' energy: -8.520 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -9.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -97.246572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.246572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.246572 (E_RNA) where: Base-Base interactions energy: -57.511 where: short stacking energy: -32.221 Base-Backbone interact. energy: -0.029 local terms energy: -39.706582 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -9.232 flat angles P-C4'-P energy: -6.111 tors. eta vs tors. theta energy: -4.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -75.618709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.618709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.618709 (E_RNA) where: Base-Base interactions energy: -34.760 where: short stacking energy: -29.039 Base-Backbone interact. energy: -0.567 local terms energy: -40.291244 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -9.107 flat angles C4'-P-C4' energy: -10.127 flat angles P-C4'-P energy: -5.710 tors. eta vs tors. theta energy: -5.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -64.587550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.587550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.587550 (E_RNA) where: Base-Base interactions energy: -27.736 where: short stacking energy: -27.736 Base-Backbone interact. energy: -0.144 local terms energy: -36.706906 where: bonds (distance) C4'-P energy: -8.232 bonds (distance) P-C4' energy: -7.206 flat angles C4'-P-C4' energy: -8.640 flat angles P-C4'-P energy: -7.226 tors. eta vs tors. theta energy: -5.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -58.662843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.662843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.662843 (E_RNA) where: Base-Base interactions energy: -23.278 where: short stacking energy: -17.558 Base-Backbone interact. energy: 0.399 local terms energy: -35.783857 where: bonds (distance) C4'-P energy: -9.830 bonds (distance) P-C4' energy: -9.570 flat angles C4'-P-C4' energy: -8.961 flat angles P-C4'-P energy: -4.674 tors. eta vs tors. theta energy: -2.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -59.898262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.898262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.898262 (E_RNA) where: Base-Base interactions energy: -26.330 where: short stacking energy: -22.468 Base-Backbone interact. energy: 0.254 local terms energy: -33.822817 where: bonds (distance) C4'-P energy: -6.456 bonds (distance) P-C4' energy: -9.640 flat angles C4'-P-C4' energy: -9.560 flat angles P-C4'-P energy: -4.330 tors. eta vs tors. theta energy: -3.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -67.330372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.330372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.330372 (E_RNA) where: Base-Base interactions energy: -31.898 where: short stacking energy: -19.229 Base-Backbone interact. energy: -0.058 local terms energy: -35.374775 where: bonds (distance) C4'-P energy: -10.425 bonds (distance) P-C4' energy: -10.178 flat angles C4'-P-C4' energy: -8.770 flat angles P-C4'-P energy: -3.263 tors. eta vs tors. theta energy: -2.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -51.265700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.265700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.265700 (E_RNA) where: Base-Base interactions energy: -25.293 where: short stacking energy: -15.665 Base-Backbone interact. energy: -0.017 local terms energy: -25.956448 where: bonds (distance) C4'-P energy: -4.546 bonds (distance) P-C4' energy: -10.404 flat angles C4'-P-C4' energy: -5.634 flat angles P-C4'-P energy: -3.198 tors. eta vs tors. theta energy: -2.174 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: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -47.797886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.797886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.797886 (E_RNA) where: Base-Base interactions energy: -14.485 where: short stacking energy: -11.672 Base-Backbone interact. energy: -0.156 local terms energy: -33.157347 where: bonds (distance) C4'-P energy: -6.642 bonds (distance) P-C4' energy: -7.301 flat angles C4'-P-C4' energy: -8.556 flat angles P-C4'-P energy: -7.516 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: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -52.324299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.324299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.324299 (E_RNA) where: Base-Base interactions energy: -21.973 where: short stacking energy: -13.021 Base-Backbone interact. energy: -0.002 local terms energy: -30.349527 where: bonds (distance) C4'-P energy: -5.636 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -6.963 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -1.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -99.323165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.323165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.323165 (E_RNA) where: Base-Base interactions energy: -57.952 where: short stacking energy: -29.865 Base-Backbone interact. energy: -0.133 local terms energy: -41.238167 where: bonds (distance) C4'-P energy: -8.782 bonds (distance) P-C4' energy: -9.757 flat angles C4'-P-C4' energy: -7.170 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -7.225 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: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -90.832319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.832319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.832319 (E_RNA) where: Base-Base interactions energy: -55.132 where: short stacking energy: -20.235 Base-Backbone interact. energy: -0.515 local terms energy: -35.185369 where: bonds (distance) C4'-P energy: -6.207 bonds (distance) P-C4' energy: -9.277 flat angles C4'-P-C4' energy: -7.166 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: -6.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -79.216017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.216017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.216017 (E_RNA) where: Base-Base interactions energy: -35.709 where: short stacking energy: -35.709 Base-Backbone interact. energy: -0.000 local terms energy: -43.507271 where: bonds (distance) C4'-P energy: -8.099 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -9.248 flat angles P-C4'-P energy: -4.790 tors. eta vs tors. theta energy: -10.923 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: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -64.322657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.322657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.322657 (E_RNA) where: Base-Base interactions energy: -27.854 where: short stacking energy: -20.357 Base-Backbone interact. energy: -0.000 local terms energy: -36.468528 where: bonds (distance) C4'-P energy: -9.156 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -8.496 flat angles P-C4'-P energy: -6.250 tors. eta vs tors. theta energy: -4.708 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: 166 Temperature: 1.100000 Total energy: -61.815780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.815780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.815780 (E_RNA) where: Base-Base interactions energy: -28.075 where: short stacking energy: -19.604 Base-Backbone interact. energy: -0.581 local terms energy: -33.159139 where: bonds (distance) C4'-P energy: -8.443 bonds (distance) P-C4' energy: -8.766 flat angles C4'-P-C4' energy: -6.958 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -0.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -57.591708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.591708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.591708 (E_RNA) where: Base-Base interactions energy: -22.523 where: short stacking energy: -16.562 Base-Backbone interact. energy: -0.136 local terms energy: -34.932552 where: bonds (distance) C4'-P energy: -9.005 bonds (distance) P-C4' energy: -9.757 flat angles C4'-P-C4' energy: -7.746 flat angles P-C4'-P energy: -3.592 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: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -52.312089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.312089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.312089 (E_RNA) where: Base-Base interactions energy: -25.234 where: short stacking energy: -21.392 Base-Backbone interact. energy: -0.181 local terms energy: -26.897579 where: bonds (distance) C4'-P energy: -8.297 bonds (distance) P-C4' energy: -7.414 flat angles C4'-P-C4' energy: -9.119 flat angles P-C4'-P energy: -1.638 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: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -54.319177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.319177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.319177 (E_RNA) where: Base-Base interactions energy: -21.586 where: short stacking energy: -20.934 Base-Backbone interact. energy: -0.028 local terms energy: -32.704952 where: bonds (distance) C4'-P energy: -9.295 bonds (distance) P-C4' energy: -7.620 flat angles C4'-P-C4' energy: -7.682 flat angles P-C4'-P energy: -6.017 tors. eta vs tors. theta energy: -2.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -55.846643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.846643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.846643 (E_RNA) where: Base-Base interactions energy: -21.753 where: short stacking energy: -21.753 Base-Backbone interact. energy: -0.034 local terms energy: -34.059183 where: bonds (distance) C4'-P energy: -9.804 bonds (distance) P-C4' energy: -6.781 flat angles C4'-P-C4' energy: -4.274 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -6.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -53.272595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.272595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.272595 (E_RNA) where: Base-Base interactions energy: -17.297 where: short stacking energy: -15.827 Base-Backbone interact. energy: -0.383 local terms energy: -35.591929 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -6.867 flat angles P-C4'-P energy: -5.660 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: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -102.457883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.457883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.457883 (E_RNA) where: Base-Base interactions energy: -60.659 where: short stacking energy: -28.223 Base-Backbone interact. energy: -0.142 local terms energy: -41.657333 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -9.579 flat angles C4'-P-C4' energy: -8.256 flat angles P-C4'-P energy: -4.116 tors. eta vs tors. theta energy: -9.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -100.948537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.948537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.948537 (E_RNA) where: Base-Base interactions energy: -64.728 where: short stacking energy: -36.535 Base-Backbone interact. energy: -0.084 local terms energy: -36.136713 where: bonds (distance) C4'-P energy: -8.870 bonds (distance) P-C4' energy: -8.964 flat angles C4'-P-C4' energy: -9.051 flat angles P-C4'-P energy: -3.033 tors. eta vs tors. theta energy: -6.220 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: 167 Temperature: 1.000000 Total energy: -83.176954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.176954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.176954 (E_RNA) where: Base-Base interactions energy: -38.092 where: short stacking energy: -37.901 Base-Backbone interact. energy: -0.001 local terms energy: -45.084241 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -10.119 flat angles C4'-P-C4' energy: -7.942 flat angles P-C4'-P energy: -4.172 tors. eta vs tors. theta energy: -12.868 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: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -76.165766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.165766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.165766 (E_RNA) where: Base-Base interactions energy: -41.685 where: short stacking energy: -23.674 Base-Backbone interact. energy: -0.025 local terms energy: -34.455824 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -8.697 flat angles C4'-P-C4' energy: -4.489 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: -3.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -71.191276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.191276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.191276 (E_RNA) where: Base-Base interactions energy: -40.768 where: short stacking energy: -25.845 Base-Backbone interact. energy: -0.515 local terms energy: -29.908584 where: bonds (distance) C4'-P energy: -7.945 bonds (distance) P-C4' energy: -8.755 flat angles C4'-P-C4' energy: -7.937 flat angles P-C4'-P energy: 0.016 tors. eta vs tors. theta energy: -5.288 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: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -73.649731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.649731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.649731 (E_RNA) where: Base-Base interactions energy: -41.067 where: short stacking energy: -19.589 Base-Backbone interact. energy: -0.104 local terms energy: -32.478968 where: bonds (distance) C4'-P energy: -7.035 bonds (distance) P-C4' energy: -10.057 flat angles C4'-P-C4' energy: -8.148 flat angles P-C4'-P energy: -6.777 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: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -52.635126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.635126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.635126 (E_RNA) where: Base-Base interactions energy: -19.658 where: short stacking energy: -12.924 Base-Backbone interact. energy: -0.005 local terms energy: -32.972518 where: bonds (distance) C4'-P energy: -7.552 bonds (distance) P-C4' energy: -9.858 flat angles C4'-P-C4' energy: -7.173 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -0.958 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: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -51.055419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.055419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.055419 (E_RNA) where: Base-Base interactions energy: -23.529 where: short stacking energy: -23.529 Base-Backbone interact. energy: -0.198 local terms energy: -27.328066 where: bonds (distance) C4'-P energy: -6.700 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -3.509 flat angles P-C4'-P energy: -2.441 tors. eta vs tors. theta energy: -3.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -49.551465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.551465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.551465 (E_RNA) where: Base-Base interactions energy: -19.205 where: short stacking energy: -18.038 Base-Backbone interact. energy: -0.231 local terms energy: -30.115294 where: bonds (distance) C4'-P energy: -9.469 bonds (distance) P-C4' energy: -7.778 flat angles C4'-P-C4' energy: -8.654 flat angles P-C4'-P energy: -4.413 tors. eta vs tors. theta energy: 0.199 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: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -52.048709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.048709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.048709 (E_RNA) where: Base-Base interactions energy: -22.757 where: short stacking energy: -14.089 Base-Backbone interact. energy: -0.003 local terms energy: -29.289044 where: bonds (distance) C4'-P energy: -7.947 bonds (distance) P-C4' energy: -4.353 flat angles C4'-P-C4' energy: -8.578 flat angles P-C4'-P energy: -5.831 tors. eta vs tors. theta energy: -2.580 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: 168 Temperature: 0.900000 Total energy: -103.733113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.733113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.733113 (E_RNA) where: Base-Base interactions energy: -59.320 where: short stacking energy: -30.086 Base-Backbone interact. energy: -0.610 local terms energy: -43.803967 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -8.820 flat angles C4'-P-C4' energy: -9.046 flat angles P-C4'-P energy: -6.658 tors. eta vs tors. theta energy: -9.227 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: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -104.646240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.646240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.646240 (E_RNA) where: Base-Base interactions energy: -63.214 where: short stacking energy: -35.379 Base-Backbone interact. energy: -0.393 local terms energy: -41.038624 where: bonds (distance) C4'-P energy: -7.060 bonds (distance) P-C4' energy: -9.969 flat angles C4'-P-C4' energy: -7.352 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -9.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -91.218829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.218829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.218829 (E_RNA) where: Base-Base interactions energy: -58.187 where: short stacking energy: -29.133 Base-Backbone interact. energy: -0.107 local terms energy: -32.925492 where: bonds (distance) C4'-P energy: -7.408 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -2.746 flat angles P-C4'-P energy: -5.906 tors. eta vs tors. theta energy: -5.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -66.058930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.058930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.058930 (E_RNA) where: Base-Base interactions energy: -32.575 where: short stacking energy: -16.947 Base-Backbone interact. energy: -0.049 local terms energy: -33.434641 where: bonds (distance) C4'-P energy: -6.183 bonds (distance) P-C4' energy: -9.020 flat angles C4'-P-C4' energy: -8.602 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -2.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -58.856219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.856219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.856219 (E_RNA) where: Base-Base interactions energy: -25.811 where: short stacking energy: -12.555 Base-Backbone interact. energy: -0.555 local terms energy: -32.490387 where: bonds (distance) C4'-P energy: -6.538 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -7.157 flat angles P-C4'-P energy: -6.672 tors. eta vs tors. theta energy: -0.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -68.168711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.168711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.168711 (E_RNA) where: Base-Base interactions energy: -33.216 where: short stacking energy: -17.448 Base-Backbone interact. energy: -0.005 local terms energy: -34.947837 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -6.836 flat angles P-C4'-P energy: -5.096 tors. eta vs tors. theta energy: -1.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -57.218546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.218546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.218546 (E_RNA) where: Base-Base interactions energy: -21.259 where: short stacking energy: -21.259 Base-Backbone interact. energy: -0.087 local terms energy: -35.872531 where: bonds (distance) C4'-P energy: -10.756 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -7.071 flat angles P-C4'-P energy: -4.434 tors. eta vs tors. theta energy: -2.931 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: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -52.859987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.859987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.859987 (E_RNA) where: Base-Base interactions energy: -20.203 where: short stacking energy: -15.080 Base-Backbone interact. energy: -0.042 local terms energy: -32.614641 where: bonds (distance) C4'-P energy: -9.067 bonds (distance) P-C4' energy: -9.536 flat angles C4'-P-C4' energy: -9.003 flat angles P-C4'-P energy: -4.538 tors. eta vs tors. theta energy: -0.470 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: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -56.111290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.111290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.111290 (E_RNA) where: Base-Base interactions energy: -21.641 where: short stacking energy: -19.663 Base-Backbone interact. energy: -0.083 local terms energy: -34.387260 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -10.060 flat angles C4'-P-C4' energy: -8.372 flat angles P-C4'-P energy: -3.252 tors. eta vs tors. theta energy: -3.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -47.473751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.473751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.473751 (E_RNA) where: Base-Base interactions energy: -19.084 where: short stacking energy: -13.932 Base-Backbone interact. energy: -0.102 local terms energy: -28.287283 where: bonds (distance) C4'-P energy: -8.319 bonds (distance) P-C4' energy: -8.136 flat angles C4'-P-C4' energy: -8.329 flat angles P-C4'-P energy: -3.469 tors. eta vs tors. theta energy: -0.034 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: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -105.356893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.356893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.356893 (E_RNA) where: Base-Base interactions energy: -63.627 where: short stacking energy: -33.054 Base-Backbone interact. energy: -0.187 local terms energy: -41.542285 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -8.103 flat angles C4'-P-C4' energy: -8.661 flat angles P-C4'-P energy: -6.619 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: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -102.988595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.988595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.988595 (E_RNA) where: Base-Base interactions energy: -66.269 where: short stacking energy: -32.835 Base-Backbone interact. energy: -0.102 local terms energy: -36.617810 where: bonds (distance) C4'-P energy: -7.259 bonds (distance) P-C4' energy: -7.825 flat angles C4'-P-C4' energy: -7.349 flat angles P-C4'-P energy: -4.134 tors. eta vs tors. theta energy: -10.051 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: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -80.280252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.280252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.280252 (E_RNA) where: Base-Base interactions energy: -43.292 where: short stacking energy: -29.395 Base-Backbone interact. energy: -0.011 local terms energy: -36.977331 where: bonds (distance) C4'-P energy: -7.043 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -5.686 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -6.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -79.529578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.529578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.529578 (E_RNA) where: Base-Base interactions energy: -45.686 where: short stacking energy: -31.140 Base-Backbone interact. energy: -0.200 local terms energy: -33.643563 where: bonds (distance) C4'-P energy: -10.463 bonds (distance) P-C4' energy: -8.479 flat angles C4'-P-C4' energy: -9.728 flat angles P-C4'-P energy: -2.245 tors. eta vs tors. theta energy: -2.729 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: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -65.366032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.366032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.366032 (E_RNA) where: Base-Base interactions energy: -32.289 where: short stacking energy: -29.947 Base-Backbone interact. energy: -0.005 local terms energy: -33.071838 where: bonds (distance) C4'-P energy: -6.654 bonds (distance) P-C4' energy: -9.239 flat angles C4'-P-C4' energy: -4.618 flat angles P-C4'-P energy: -5.902 tors. eta vs tors. theta energy: -6.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -54.892740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.892740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.892740 (E_RNA) where: Base-Base interactions energy: -21.782 where: short stacking energy: -19.911 Base-Backbone interact. energy: 0.410 local terms energy: -33.520617 where: bonds (distance) C4'-P energy: -10.765 bonds (distance) P-C4' energy: -6.530 flat angles C4'-P-C4' energy: -4.532 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -4.300 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: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -57.324359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.324359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.324359 (E_RNA) where: Base-Base interactions energy: -26.234 where: short stacking energy: -21.857 Base-Backbone interact. energy: -0.024 local terms energy: -31.065756 where: bonds (distance) C4'-P energy: -8.951 bonds (distance) P-C4' energy: -6.402 flat angles C4'-P-C4' energy: -7.236 flat angles P-C4'-P energy: -4.451 tors. eta vs tors. theta energy: -4.026 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: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -65.753714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.753714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.753714 (E_RNA) where: Base-Base interactions energy: -28.233 where: short stacking energy: -21.036 Base-Backbone interact. energy: 0.119 local terms energy: -37.640185 where: bonds (distance) C4'-P energy: -7.842 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -6.927 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: -4.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -52.590575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.590575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.590575 (E_RNA) where: Base-Base interactions energy: -25.990 where: short stacking energy: -24.835 Base-Backbone interact. energy: -0.150 local terms energy: -26.450276 where: bonds (distance) C4'-P energy: -7.664 bonds (distance) P-C4' energy: -7.932 flat angles C4'-P-C4' energy: -5.297 flat angles P-C4'-P energy: -2.360 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: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -50.441507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.441507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.441507 (E_RNA) where: Base-Base interactions energy: -24.877 where: short stacking energy: -13.788 Base-Backbone interact. energy: -0.045 local terms energy: -25.519875 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -4.443 flat angles C4'-P-C4' energy: -4.825 flat angles P-C4'-P energy: -3.573 tors. eta vs tors. theta energy: -2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -103.649453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.649453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.649453 (E_RNA) where: Base-Base interactions energy: -64.220 where: short stacking energy: -26.929 Base-Backbone interact. energy: -0.010 local terms energy: -39.420011 where: bonds (distance) C4'-P energy: -9.067 bonds (distance) P-C4' energy: -10.230 flat angles C4'-P-C4' energy: -8.903 flat angles P-C4'-P energy: -3.510 tors. eta vs tors. theta energy: -7.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -103.843517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.843517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.843517 (E_RNA) where: Base-Base interactions energy: -58.433 where: short stacking energy: -29.289 Base-Backbone interact. energy: -0.005 local terms energy: -45.405321 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -10.383 flat angles P-C4'-P energy: -6.314 tors. eta vs tors. theta energy: -8.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -97.671129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.671129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.671129 (E_RNA) where: Base-Base interactions energy: -56.101 where: short stacking energy: -29.722 Base-Backbone interact. energy: 0.118 local terms energy: -41.688363 where: bonds (distance) C4'-P energy: -9.527 bonds (distance) P-C4' energy: -9.045 flat angles C4'-P-C4' energy: -8.368 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -7.403 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: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -65.179176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.179176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.179176 (E_RNA) where: Base-Base interactions energy: -30.880 where: short stacking energy: -27.021 Base-Backbone interact. energy: -0.003 local terms energy: -34.296714 where: bonds (distance) C4'-P energy: -8.278 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -7.837 flat angles P-C4'-P energy: -4.615 tors. eta vs tors. theta energy: -5.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -56.918733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.918733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.918733 (E_RNA) where: Base-Base interactions energy: -23.827 where: short stacking energy: -17.969 Base-Backbone interact. energy: -0.093 local terms energy: -32.999052 where: bonds (distance) C4'-P energy: -7.681 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -8.425 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -0.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -57.790848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.790848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.790848 (E_RNA) where: Base-Base interactions energy: -22.733 where: short stacking energy: -21.750 Base-Backbone interact. energy: -0.665 local terms energy: -34.392373 where: bonds (distance) C4'-P energy: -8.251 bonds (distance) P-C4' energy: -10.619 flat angles C4'-P-C4' energy: -7.844 flat angles P-C4'-P energy: -4.828 tors. eta vs tors. theta energy: -2.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -68.959980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.959980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.959980 (E_RNA) where: Base-Base interactions energy: -33.104 where: short stacking energy: -20.620 Base-Backbone interact. energy: -0.022 local terms energy: -35.834341 where: bonds (distance) C4'-P energy: -6.092 bonds (distance) P-C4' energy: -8.706 flat angles C4'-P-C4' energy: -9.924 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: -3.965 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: 170 Temperature: 1.250000 Total energy: -56.802943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.802943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.802943 (E_RNA) where: Base-Base interactions energy: -21.888 where: short stacking energy: -21.888 Base-Backbone interact. energy: -0.009 local terms energy: -34.906536 where: bonds (distance) C4'-P energy: -8.322 bonds (distance) P-C4' energy: -6.675 flat angles C4'-P-C4' energy: -7.714 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -4.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -54.112786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.112786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.112786 (E_RNA) where: Base-Base interactions energy: -22.362 where: short stacking energy: -18.893 Base-Backbone interact. energy: -0.101 local terms energy: -31.650698 where: bonds (distance) C4'-P energy: -10.417 bonds (distance) P-C4' energy: -9.817 flat angles C4'-P-C4' energy: -7.558 flat angles P-C4'-P energy: -2.068 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: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -53.523999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.523999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.523999 (E_RNA) where: Base-Base interactions energy: -21.568 where: short stacking energy: -21.568 Base-Backbone interact. energy: 0.118 local terms energy: -32.074465 where: bonds (distance) C4'-P energy: -8.227 bonds (distance) P-C4' energy: -7.150 flat angles C4'-P-C4' energy: -6.265 flat angles P-C4'-P energy: -6.412 tors. eta vs tors. theta energy: -4.021 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: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -101.957381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.957381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.957381 (E_RNA) where: Base-Base interactions energy: -63.025 where: short stacking energy: -29.493 Base-Backbone interact. energy: -0.068 local terms energy: -38.864762 where: bonds (distance) C4'-P energy: -8.687 bonds (distance) P-C4' energy: -11.357 flat angles C4'-P-C4' energy: -7.281 flat angles P-C4'-P energy: -5.705 tors. eta vs tors. theta energy: -5.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -106.953325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.953325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.953325 (E_RNA) where: Base-Base interactions energy: -65.581 where: short stacking energy: -38.830 Base-Backbone interact. energy: -0.022 local terms energy: -41.350203 where: bonds (distance) C4'-P energy: -7.250 bonds (distance) P-C4' energy: -9.901 flat angles C4'-P-C4' energy: -10.373 flat angles P-C4'-P energy: -5.087 tors. eta vs tors. theta energy: -8.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -100.646310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.646310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.646310 (E_RNA) where: Base-Base interactions energy: -53.522 where: short stacking energy: -25.614 Base-Backbone interact. energy: -0.456 local terms energy: -46.668366 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -9.972 flat angles C4'-P-C4' energy: -8.377 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: -10.041 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: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -64.011418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.011418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.011418 (E_RNA) where: Base-Base interactions energy: -24.217 where: short stacking energy: -17.790 Base-Backbone interact. energy: -0.001 local terms energy: -39.793899 where: bonds (distance) C4'-P energy: -9.671 bonds (distance) P-C4' energy: -10.070 flat angles C4'-P-C4' energy: -9.579 flat angles P-C4'-P energy: -6.690 tors. eta vs tors. theta energy: -3.783 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: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -62.357648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.357648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.357648 (E_RNA) where: Base-Base interactions energy: -24.086 where: short stacking energy: -24.086 Base-Backbone interact. energy: -0.002 local terms energy: -38.269349 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -8.129 flat angles C4'-P-C4' energy: -9.200 flat angles P-C4'-P energy: -5.074 tors. eta vs tors. theta energy: -5.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -76.906840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.906840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.906840 (E_RNA) where: Base-Base interactions energy: -48.552 where: short stacking energy: -21.268 Base-Backbone interact. energy: -0.804 local terms energy: -27.551211 where: bonds (distance) C4'-P energy: -8.562 bonds (distance) P-C4' energy: -7.484 flat angles C4'-P-C4' energy: -8.332 flat angles P-C4'-P energy: -4.796 tors. eta vs tors. theta energy: 1.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -50.356119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.356119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.356119 (E_RNA) where: Base-Base interactions energy: -23.583 where: short stacking energy: -23.783 Base-Backbone interact. energy: -0.126 local terms energy: -26.646658 where: bonds (distance) C4'-P energy: -6.526 bonds (distance) P-C4' energy: -8.555 flat angles C4'-P-C4' energy: -5.788 flat angles P-C4'-P energy: -2.738 tors. eta vs tors. theta energy: -3.041 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: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -58.011270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.011270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.011270 (E_RNA) where: Base-Base interactions energy: -23.848 where: short stacking energy: -16.739 Base-Backbone interact. energy: -0.075 local terms energy: -34.088156 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -8.333 flat angles C4'-P-C4' energy: -6.459 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -2.983 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: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -62.216524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.216524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.216524 (E_RNA) where: Base-Base interactions energy: -28.064 where: short stacking energy: -13.800 Base-Backbone interact. energy: -0.797 local terms energy: -33.356206 where: bonds (distance) C4'-P energy: -8.045 bonds (distance) P-C4' energy: -8.349 flat angles C4'-P-C4' energy: -10.168 flat angles P-C4'-P energy: -4.952 tors. eta vs tors. theta energy: -1.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -47.799448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.799448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.799448 (E_RNA) where: Base-Base interactions energy: -10.360 where: short stacking energy: -10.360 Base-Backbone interact. energy: -0.099 local terms energy: -37.341019 where: bonds (distance) C4'-P energy: -8.524 bonds (distance) P-C4' energy: -10.391 flat angles C4'-P-C4' energy: -7.054 flat angles P-C4'-P energy: -7.516 tors. eta vs tors. theta energy: -3.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -110.956142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.956142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.956142 (E_RNA) where: Base-Base interactions energy: -63.479 where: short stacking energy: -31.874 Base-Backbone interact. energy: -0.011 local terms energy: -47.465928 where: bonds (distance) C4'-P energy: -10.247 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -7.601 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -10.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -100.517836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.517836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.517836 (E_RNA) where: Base-Base interactions energy: -70.570 where: short stacking energy: -29.856 Base-Backbone interact. energy: -0.068 local terms energy: -29.880072 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -8.510 flat angles C4'-P-C4' energy: -8.087 flat angles P-C4'-P energy: -0.665 tors. eta vs tors. theta energy: -2.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -87.913209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.913209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.913209 (E_RNA) where: Base-Base interactions energy: -52.781 where: short stacking energy: -20.933 Base-Backbone interact. energy: 2.032 local terms energy: -37.164603 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -7.410 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -1.865 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: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -86.458571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.458571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.458571 (E_RNA) where: Base-Base interactions energy: -49.425 where: short stacking energy: -28.044 Base-Backbone interact. energy: -0.109 local terms energy: -36.924894 where: bonds (distance) C4'-P energy: -7.821 bonds (distance) P-C4' energy: -7.315 flat angles C4'-P-C4' energy: -6.254 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: -7.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -87.236095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.236095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.236095 (E_RNA) where: Base-Base interactions energy: -49.786 where: short stacking energy: -25.612 Base-Backbone interact. energy: -0.002 local terms energy: -37.447947 where: bonds (distance) C4'-P energy: -7.495 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -8.517 flat angles P-C4'-P energy: -4.927 tors. eta vs tors. theta energy: -6.773 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: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -60.694307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.694307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.694307 (E_RNA) where: Base-Base interactions energy: -20.932 where: short stacking energy: -20.932 Base-Backbone interact. energy: -0.013 local terms energy: -39.748839 where: bonds (distance) C4'-P energy: -8.305 bonds (distance) P-C4' energy: -7.850 flat angles C4'-P-C4' energy: -8.936 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -6.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -60.019157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.019157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.019157 (E_RNA) where: Base-Base interactions energy: -37.013 where: short stacking energy: -10.851 Base-Backbone interact. energy: -0.071 local terms energy: -22.935131 where: bonds (distance) C4'-P energy: -9.138 bonds (distance) P-C4' energy: -4.203 flat angles C4'-P-C4' energy: -3.358 flat angles P-C4'-P energy: -5.081 tors. eta vs tors. theta energy: -1.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -57.876692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.876692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.876692 (E_RNA) where: Base-Base interactions energy: -25.930 where: short stacking energy: -22.367 Base-Backbone interact. energy: -0.001 local terms energy: -31.945690 where: bonds (distance) C4'-P energy: -8.431 bonds (distance) P-C4' energy: -7.312 flat angles C4'-P-C4' energy: -4.260 flat angles P-C4'-P energy: -8.489 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: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -46.179800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.179800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.179800 (E_RNA) where: Base-Base interactions energy: -15.080 where: short stacking energy: -15.080 Base-Backbone interact. energy: -0.039 local terms energy: -31.060669 where: bonds (distance) C4'-P energy: -8.670 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -8.988 flat angles P-C4'-P energy: -3.489 tors. eta vs tors. theta energy: -0.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -50.204186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.204186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.204186 (E_RNA) where: Base-Base interactions energy: -24.881 where: short stacking energy: -16.582 Base-Backbone interact. energy: -0.045 local terms energy: -25.277911 where: bonds (distance) C4'-P energy: -5.536 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -6.233 flat angles P-C4'-P energy: -2.414 tors. eta vs tors. theta energy: 0.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -101.870168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.870168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.870168 (E_RNA) where: Base-Base interactions energy: -57.803 where: short stacking energy: -33.602 Base-Backbone interact. energy: -0.010 local terms energy: -44.057215 where: bonds (distance) C4'-P energy: -8.297 bonds (distance) P-C4' energy: -9.647 flat angles C4'-P-C4' energy: -9.356 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -9.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -88.532499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.532499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.532499 (E_RNA) where: Base-Base interactions energy: -53.193 where: short stacking energy: -26.020 Base-Backbone interact. energy: -0.228 local terms energy: -35.111819 where: bonds (distance) C4'-P energy: -9.370 bonds (distance) P-C4' energy: -9.898 flat angles C4'-P-C4' energy: -9.048 flat angles P-C4'-P energy: -2.062 tors. eta vs tors. theta energy: -4.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -87.664097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.664097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.664097 (E_RNA) where: Base-Base interactions energy: -47.915 where: short stacking energy: -24.118 Base-Backbone interact. energy: -0.101 local terms energy: -39.648313 where: bonds (distance) C4'-P energy: -8.632 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -9.841 flat angles P-C4'-P energy: -6.569 tors. eta vs tors. theta energy: -5.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -96.075166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.075166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.075166 (E_RNA) where: Base-Base interactions energy: -58.028 where: short stacking energy: -26.012 Base-Backbone interact. energy: -0.511 local terms energy: -37.535651 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -8.555 flat angles C4'-P-C4' energy: -7.795 flat angles P-C4'-P energy: -6.449 tors. eta vs tors. theta energy: -5.437 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: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -83.350213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.350213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.350213 (E_RNA) where: Base-Base interactions energy: -48.932 where: short stacking energy: -25.208 Base-Backbone interact. energy: -0.005 local terms energy: -34.413458 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -7.196 flat angles C4'-P-C4' energy: -7.595 flat angles P-C4'-P energy: -6.709 tors. eta vs tors. theta energy: -2.976 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: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -66.318237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.318237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.318237 (E_RNA) where: Base-Base interactions energy: -27.773 where: short stacking energy: -25.035 Base-Backbone interact. energy: -0.000 local terms energy: -38.544959 where: bonds (distance) C4'-P energy: -3.600 bonds (distance) P-C4' energy: -11.357 flat angles C4'-P-C4' energy: -7.756 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -8.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -68.790440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.790440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.790440 (E_RNA) where: Base-Base interactions energy: -31.994 where: short stacking energy: -31.994 Base-Backbone interact. energy: -0.005 local terms energy: -36.791797 where: bonds (distance) C4'-P energy: -8.613 bonds (distance) P-C4' energy: -9.610 flat angles C4'-P-C4' energy: -9.018 flat angles P-C4'-P energy: -1.992 tors. eta vs tors. theta energy: -7.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -54.053139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.053139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.053139 (E_RNA) where: Base-Base interactions energy: -19.202 where: short stacking energy: -19.202 Base-Backbone interact. energy: -0.227 local terms energy: -34.624358 where: bonds (distance) C4'-P energy: -6.707 bonds (distance) P-C4' energy: -9.803 flat angles C4'-P-C4' energy: -7.151 flat angles P-C4'-P energy: -6.642 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: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -48.069881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.069881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.069881 (E_RNA) where: Base-Base interactions energy: -18.567 where: short stacking energy: -14.103 Base-Backbone interact. energy: -0.017 local terms energy: -29.486150 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -10.437 flat angles C4'-P-C4' energy: -8.090 flat angles P-C4'-P energy: -1.636 tors. eta vs tors. theta energy: 0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -48.578530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.578530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.578530 (E_RNA) where: Base-Base interactions energy: -18.055 where: short stacking energy: -14.872 Base-Backbone interact. energy: -0.016 local terms energy: -30.507795 where: bonds (distance) C4'-P energy: -8.935 bonds (distance) P-C4' energy: -9.693 flat angles C4'-P-C4' energy: -6.158 flat angles P-C4'-P energy: -4.695 tors. eta vs tors. theta energy: -1.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -101.035457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.035457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.035457 (E_RNA) where: Base-Base interactions energy: -64.504 where: short stacking energy: -32.779 Base-Backbone interact. energy: -0.003 local terms energy: -36.528425 where: bonds (distance) C4'-P energy: -5.619 bonds (distance) P-C4' energy: -9.313 flat angles C4'-P-C4' energy: -9.418 flat angles P-C4'-P energy: -4.939 tors. eta vs tors. theta energy: -7.239 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: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -104.161713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.161713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.161713 (E_RNA) where: Base-Base interactions energy: -60.844 where: short stacking energy: -35.157 Base-Backbone interact. energy: -0.003 local terms energy: -43.314293 where: bonds (distance) C4'-P energy: -9.030 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -8.996 flat angles P-C4'-P energy: -5.664 tors. eta vs tors. theta energy: -9.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -93.720471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.720471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.720471 (E_RNA) where: Base-Base interactions energy: -61.775 where: short stacking energy: -28.242 Base-Backbone interact. energy: -0.001 local terms energy: -31.944870 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -9.171 flat angles C4'-P-C4' energy: -8.254 flat angles P-C4'-P energy: -0.696 tors. eta vs tors. theta energy: -4.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -92.356458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.356458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.356458 (E_RNA) where: Base-Base interactions energy: -53.840 where: short stacking energy: -30.663 Base-Backbone interact. energy: -0.008 local terms energy: -38.507529 where: bonds (distance) C4'-P energy: -9.266 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -8.159 flat angles P-C4'-P energy: -2.086 tors. eta vs tors. theta energy: -8.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -65.150443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.150443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.150443 (E_RNA) where: Base-Base interactions energy: -27.427 where: short stacking energy: -27.427 Base-Backbone interact. energy: -0.094 local terms energy: -37.629184 where: bonds (distance) C4'-P energy: -8.712 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -8.677 flat angles P-C4'-P energy: -5.695 tors. eta vs tors. theta energy: -6.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -78.951220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.951220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.951220 (E_RNA) where: Base-Base interactions energy: -47.639 where: short stacking energy: -21.446 Base-Backbone interact. energy: -0.774 local terms energy: -30.537958 where: bonds (distance) C4'-P energy: -8.463 bonds (distance) P-C4' energy: -7.618 flat angles C4'-P-C4' energy: -6.696 flat angles P-C4'-P energy: -5.448 tors. eta vs tors. theta energy: -2.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -56.572508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.572508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.572508 (E_RNA) where: Base-Base interactions energy: -23.574 where: short stacking energy: -23.574 Base-Backbone interact. energy: -0.007 local terms energy: -32.991286 where: bonds (distance) C4'-P energy: -7.532 bonds (distance) P-C4' energy: -7.519 flat angles C4'-P-C4' energy: -10.399 flat angles P-C4'-P energy: -4.024 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: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -59.629839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.629839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.629839 (E_RNA) where: Base-Base interactions energy: -25.004 where: short stacking energy: -23.901 Base-Backbone interact. energy: -0.074 local terms energy: -34.552350 where: bonds (distance) C4'-P energy: -8.190 bonds (distance) P-C4' energy: -10.391 flat angles C4'-P-C4' energy: -8.089 flat angles P-C4'-P energy: -2.952 tors. eta vs tors. theta energy: -4.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -46.323011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.323011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.323011 (E_RNA) where: Base-Base interactions energy: -23.673 where: short stacking energy: -17.732 Base-Backbone interact. energy: 0.356 local terms energy: -23.006844 where: bonds (distance) C4'-P energy: -7.478 bonds (distance) P-C4' energy: -6.236 flat angles C4'-P-C4' energy: -7.627 flat angles P-C4'-P energy: -0.667 tors. eta vs tors. theta energy: -0.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -47.428059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.428059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.428059 (E_RNA) where: Base-Base interactions energy: -17.269 where: short stacking energy: -17.265 Base-Backbone interact. energy: -0.045 local terms energy: -30.114627 where: bonds (distance) C4'-P energy: -6.671 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -8.496 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: 1.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -106.466851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.466851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.466851 (E_RNA) where: Base-Base interactions energy: -65.718 where: short stacking energy: -34.282 Base-Backbone interact. energy: 0.812 local terms energy: -41.561527 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -7.276 flat angles C4'-P-C4' energy: -7.891 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -9.040 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: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -108.577786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.577786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.577786 (E_RNA) where: Base-Base interactions energy: -65.686 where: short stacking energy: -37.821 Base-Backbone interact. energy: -0.000 local terms energy: -42.891310 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -9.506 flat angles C4'-P-C4' energy: -9.284 flat angles P-C4'-P energy: -5.072 tors. eta vs tors. theta energy: -9.714 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: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -91.426746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.426746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.426746 (E_RNA) where: Base-Base interactions energy: -53.763 where: short stacking energy: -25.940 Base-Backbone interact. energy: -1.025 local terms energy: -36.638751 where: bonds (distance) C4'-P energy: -6.149 bonds (distance) P-C4' energy: -9.925 flat angles C4'-P-C4' energy: -8.163 flat angles P-C4'-P energy: -4.964 tors. eta vs tors. theta energy: -7.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -98.214497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.214497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.214497 (E_RNA) where: Base-Base interactions energy: -60.608 where: short stacking energy: -34.227 Base-Backbone interact. energy: -0.002 local terms energy: -37.604793 where: bonds (distance) C4'-P energy: -6.199 bonds (distance) P-C4' energy: -9.285 flat angles C4'-P-C4' energy: -8.038 flat angles P-C4'-P energy: -5.964 tors. eta vs tors. theta energy: -8.119 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: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -66.190906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.190906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.190906 (E_RNA) where: Base-Base interactions energy: -27.493 where: short stacking energy: -21.049 Base-Backbone interact. energy: -0.131 local terms energy: -38.566879 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -8.812 flat angles P-C4'-P energy: -5.522 tors. eta vs tors. theta energy: -5.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -64.229444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.229444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.229444 (E_RNA) where: Base-Base interactions energy: -33.384 where: short stacking energy: -25.696 Base-Backbone interact. energy: -0.051 local terms energy: -30.794300 where: bonds (distance) C4'-P energy: -6.856 bonds (distance) P-C4' energy: -9.074 flat angles C4'-P-C4' energy: -8.174 flat angles P-C4'-P energy: -4.415 tors. eta vs tors. theta energy: -2.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -71.949035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.949035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.949035 (E_RNA) where: Base-Base interactions energy: -43.235 where: short stacking energy: -23.396 Base-Backbone interact. energy: -0.068 local terms energy: -28.646092 where: bonds (distance) C4'-P energy: -9.105 bonds (distance) P-C4' energy: -5.886 flat angles C4'-P-C4' energy: -7.870 flat angles P-C4'-P energy: -3.032 tors. eta vs tors. theta energy: -2.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -51.675840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.675840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.675840 (E_RNA) where: Base-Base interactions energy: -21.092 where: short stacking energy: -21.092 Base-Backbone interact. energy: -0.018 local terms energy: -30.565374 where: bonds (distance) C4'-P energy: -8.794 bonds (distance) P-C4' energy: -7.258 flat angles C4'-P-C4' energy: -7.203 flat angles P-C4'-P energy: -5.796 tors. eta vs tors. theta energy: -1.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -52.833642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.833642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.833642 (E_RNA) where: Base-Base interactions energy: -24.297 where: short stacking energy: -17.731 Base-Backbone interact. energy: -0.106 local terms energy: -28.430680 where: bonds (distance) C4'-P energy: -6.670 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -6.565 flat angles P-C4'-P energy: -4.265 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: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -51.035785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.035785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.035785 (E_RNA) where: Base-Base interactions energy: -19.461 where: short stacking energy: -19.461 Base-Backbone interact. energy: -0.005 local terms energy: -31.569534 where: bonds (distance) C4'-P energy: -5.877 bonds (distance) P-C4' energy: -8.650 flat angles C4'-P-C4' energy: -4.721 flat angles P-C4'-P energy: -5.235 tors. eta vs tors. theta energy: -7.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -100.132291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.132291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.132291 (E_RNA) where: Base-Base interactions energy: -58.009 where: short stacking energy: -29.289 Base-Backbone interact. energy: -0.002 local terms energy: -42.120820 where: bonds (distance) C4'-P energy: -9.266 bonds (distance) P-C4' energy: -8.846 flat angles C4'-P-C4' energy: -9.074 flat angles P-C4'-P energy: -5.183 tors. eta vs tors. theta energy: -9.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -89.131342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.131342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.131342 (E_RNA) where: Base-Base interactions energy: -48.983 where: short stacking energy: -24.031 Base-Backbone interact. energy: -0.157 local terms energy: -39.990729 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -5.614 flat angles P-C4'-P energy: -6.766 tors. eta vs tors. theta energy: -7.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -96.079467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.079467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.079467 (E_RNA) where: Base-Base interactions energy: -52.577 where: short stacking energy: -27.668 Base-Backbone interact. energy: 1.733 local terms energy: -45.235478 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -9.401 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -7.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -96.905032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.905032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.905032 (E_RNA) where: Base-Base interactions energy: -56.808 where: short stacking energy: -33.049 Base-Backbone interact. energy: -0.661 local terms energy: -39.435525 where: bonds (distance) C4'-P energy: -7.378 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -7.075 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: -7.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -71.245260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.245260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.245260 (E_RNA) where: Base-Base interactions energy: -35.932 where: short stacking energy: -22.594 Base-Backbone interact. energy: -0.202 local terms energy: -35.111222 where: bonds (distance) C4'-P energy: -8.065 bonds (distance) P-C4' energy: -10.411 flat angles C4'-P-C4' energy: -8.523 flat angles P-C4'-P energy: -5.421 tors. eta vs tors. theta energy: -2.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -60.543379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.543379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.543379 (E_RNA) where: Base-Base interactions energy: -23.818 where: short stacking energy: -23.818 Base-Backbone interact. energy: -0.097 local terms energy: -36.628572 where: bonds (distance) C4'-P energy: -7.922 bonds (distance) P-C4' energy: -8.889 flat angles C4'-P-C4' energy: -7.873 flat angles P-C4'-P energy: -5.083 tors. eta vs tors. theta energy: -6.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -53.765918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.765918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.765918 (E_RNA) where: Base-Base interactions energy: -15.713 where: short stacking energy: -15.713 Base-Backbone interact. energy: -0.737 local terms energy: -37.315438 where: bonds (distance) C4'-P energy: -7.619 bonds (distance) P-C4' energy: -8.787 flat angles C4'-P-C4' energy: -9.668 flat angles P-C4'-P energy: -5.940 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: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -46.670600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.670600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.670600 (E_RNA) where: Base-Base interactions energy: -15.751 where: short stacking energy: -9.669 Base-Backbone interact. energy: -0.323 local terms energy: -30.596769 where: bonds (distance) C4'-P energy: -7.072 bonds (distance) P-C4' energy: -7.292 flat angles C4'-P-C4' energy: -8.662 flat angles P-C4'-P energy: -5.385 tors. eta vs tors. theta energy: -2.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -48.697073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.697073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.697073 (E_RNA) where: Base-Base interactions energy: -13.432 where: short stacking energy: -12.850 Base-Backbone interact. energy: -0.004 local terms energy: -35.261285 where: bonds (distance) C4'-P energy: -7.698 bonds (distance) P-C4' energy: -9.771 flat angles C4'-P-C4' energy: -7.080 flat angles P-C4'-P energy: -6.285 tors. eta vs tors. theta energy: -4.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -49.337669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.337669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.337669 (E_RNA) where: Base-Base interactions energy: -14.357 where: short stacking energy: -14.357 Base-Backbone interact. energy: -0.021 local terms energy: -34.959310 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -9.270 flat angles C4'-P-C4' energy: -6.854 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -1.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -89.766025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.766025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.766025 (E_RNA) where: Base-Base interactions energy: -52.668 where: short stacking energy: -22.310 Base-Backbone interact. energy: -0.222 local terms energy: -36.876619 where: bonds (distance) C4'-P energy: -9.308 bonds (distance) P-C4' energy: -10.125 flat angles C4'-P-C4' energy: -9.008 flat angles P-C4'-P energy: -4.466 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: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -107.355768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.355768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.355768 (E_RNA) where: Base-Base interactions energy: -66.373 where: short stacking energy: -38.863 Base-Backbone interact. energy: -0.001 local terms energy: -40.981775 where: bonds (distance) C4'-P energy: -8.798 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -8.363 flat angles P-C4'-P energy: -5.071 tors. eta vs tors. theta energy: -7.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -96.912407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.912407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.912407 (E_RNA) where: Base-Base interactions energy: -53.515 where: short stacking energy: -24.596 Base-Backbone interact. energy: -0.597 local terms energy: -42.801046 where: bonds (distance) C4'-P energy: -9.395 bonds (distance) P-C4' energy: -9.293 flat angles C4'-P-C4' energy: -8.533 flat angles P-C4'-P energy: -5.118 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: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -92.405073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.405073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.405073 (E_RNA) where: Base-Base interactions energy: -52.490 where: short stacking energy: -25.474 Base-Backbone interact. energy: -0.004 local terms energy: -39.911591 where: bonds (distance) C4'-P energy: -7.934 bonds (distance) P-C4' energy: -9.650 flat angles C4'-P-C4' energy: -7.451 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: -7.223 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: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -62.195745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.195745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.195745 (E_RNA) where: Base-Base interactions energy: -26.213 where: short stacking energy: -26.062 Base-Backbone interact. energy: -0.004 local terms energy: -35.978781 where: bonds (distance) C4'-P energy: -8.398 bonds (distance) P-C4' energy: -9.310 flat angles C4'-P-C4' energy: -8.793 flat angles P-C4'-P energy: -5.368 tors. eta vs tors. theta energy: -4.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -55.010574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.010574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.010574 (E_RNA) where: Base-Base interactions energy: -17.798 where: short stacking energy: -17.798 Base-Backbone interact. energy: -0.091 local terms energy: -37.120827 where: bonds (distance) C4'-P energy: -7.816 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -4.510 flat angles P-C4'-P energy: -6.573 tors. eta vs tors. theta energy: -7.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -53.194034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.194034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.194034 (E_RNA) where: Base-Base interactions energy: -21.589 where: short stacking energy: -20.965 Base-Backbone interact. energy: -0.089 local terms energy: -31.516280 where: bonds (distance) C4'-P energy: -8.298 bonds (distance) P-C4' energy: -7.409 flat angles C4'-P-C4' energy: -6.577 flat angles P-C4'-P energy: -7.356 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: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -50.702228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.702228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.702228 (E_RNA) where: Base-Base interactions energy: -17.710 where: short stacking energy: -19.061 Base-Backbone interact. energy: -0.018 local terms energy: -32.974419 where: bonds (distance) C4'-P energy: -9.291 bonds (distance) P-C4' energy: -8.587 flat angles C4'-P-C4' energy: -8.240 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -0.863 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: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -46.291211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.291211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.291211 (E_RNA) where: Base-Base interactions energy: -16.274 where: short stacking energy: -16.274 Base-Backbone interact. energy: 1.471 local terms energy: -31.488156 where: bonds (distance) C4'-P energy: -9.536 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -6.310 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: 1.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -54.563177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.563177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.563177 (E_RNA) where: Base-Base interactions energy: -22.674 where: short stacking energy: -22.674 Base-Backbone interact. energy: -0.006 local terms energy: -31.883858 where: bonds (distance) C4'-P energy: -8.910 bonds (distance) P-C4' energy: -9.806 flat angles C4'-P-C4' energy: -5.188 flat angles P-C4'-P energy: -2.263 tors. eta vs tors. theta energy: -5.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -105.497283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.497283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.497283 (E_RNA) where: Base-Base interactions energy: -59.547 where: short stacking energy: -31.250 Base-Backbone interact. energy: -0.515 local terms energy: -45.435528 where: bonds (distance) C4'-P energy: -8.935 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -8.965 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -10.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -98.784301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.784301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.784301 (E_RNA) where: Base-Base interactions energy: -56.794 where: short stacking energy: -27.863 Base-Backbone interact. energy: -0.001 local terms energy: -41.989621 where: bonds (distance) C4'-P energy: -8.774 bonds (distance) P-C4' energy: -10.218 flat angles C4'-P-C4' energy: -8.554 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -8.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -98.495730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.495730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.495730 (E_RNA) where: Base-Base interactions energy: -58.069 where: short stacking energy: -31.306 Base-Backbone interact. energy: -0.001 local terms energy: -40.426034 where: bonds (distance) C4'-P energy: -8.338 bonds (distance) P-C4' energy: -9.082 flat angles C4'-P-C4' energy: -9.038 flat angles P-C4'-P energy: -6.951 tors. eta vs tors. theta energy: -7.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -86.960654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.960654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.960654 (E_RNA) where: Base-Base interactions energy: -53.076 where: short stacking energy: -26.720 Base-Backbone interact. energy: -0.013 local terms energy: -33.870780 where: bonds (distance) C4'-P energy: -9.396 bonds (distance) P-C4' energy: -9.790 flat angles C4'-P-C4' energy: -6.952 flat angles P-C4'-P energy: -4.223 tors. eta vs tors. theta energy: -3.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -63.968129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.968129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.968129 (E_RNA) where: Base-Base interactions energy: -22.889 where: short stacking energy: -20.801 Base-Backbone interact. energy: -0.283 local terms energy: -40.795458 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -6.313 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -6.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -61.476056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.476056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.476056 (E_RNA) where: Base-Base interactions energy: -30.556 where: short stacking energy: -10.203 Base-Backbone interact. energy: -0.238 local terms energy: -30.682391 where: bonds (distance) C4'-P energy: -6.348 bonds (distance) P-C4' energy: -9.125 flat angles C4'-P-C4' energy: -6.680 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -0.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -53.237496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.237496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.237496 (E_RNA) where: Base-Base interactions energy: -21.898 where: short stacking energy: -14.456 Base-Backbone interact. energy: -0.348 local terms energy: -30.991974 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -10.669 flat angles C4'-P-C4' energy: -8.756 flat angles P-C4'-P energy: -5.915 tors. eta vs tors. theta energy: 4.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -54.174220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.174220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.174220 (E_RNA) where: Base-Base interactions energy: -21.152 where: short stacking energy: -17.027 Base-Backbone interact. energy: -0.082 local terms energy: -32.940146 where: bonds (distance) C4'-P energy: -6.609 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -8.556 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -1.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -49.936110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.936110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.936110 (E_RNA) where: Base-Base interactions energy: -23.793 where: short stacking energy: -23.793 Base-Backbone interact. energy: -0.104 local terms energy: -26.039925 where: bonds (distance) C4'-P energy: -4.468 bonds (distance) P-C4' energy: -3.706 flat angles C4'-P-C4' energy: -7.051 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -4.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -52.181974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.181974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.181974 (E_RNA) where: Base-Base interactions energy: -20.678 where: short stacking energy: -20.678 Base-Backbone interact. energy: -0.252 local terms energy: -31.252672 where: bonds (distance) C4'-P energy: -7.921 bonds (distance) P-C4' energy: -6.218 flat angles C4'-P-C4' energy: -8.071 flat angles P-C4'-P energy: -5.961 tors. eta vs tors. theta energy: -3.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -110.551307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.551307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.551307 (E_RNA) where: Base-Base interactions energy: -67.445 where: short stacking energy: -36.836 Base-Backbone interact. energy: -0.634 local terms energy: -42.471697 where: bonds (distance) C4'-P energy: -8.757 bonds (distance) P-C4' energy: -9.662 flat angles C4'-P-C4' energy: -9.334 flat angles P-C4'-P energy: -4.271 tors. eta vs tors. theta energy: -10.447 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: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -97.758135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.758135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.758135 (E_RNA) where: Base-Base interactions energy: -55.401 where: short stacking energy: -26.303 Base-Backbone interact. energy: -0.029 local terms energy: -42.327790 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -9.982 flat angles C4'-P-C4' energy: -10.769 flat angles P-C4'-P energy: -5.532 tors. eta vs tors. theta energy: -6.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -95.516482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.516482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.516482 (E_RNA) where: Base-Base interactions energy: -53.880 where: short stacking energy: -26.405 Base-Backbone interact. energy: -0.572 local terms energy: -41.064659 where: bonds (distance) C4'-P energy: -10.425 bonds (distance) P-C4' energy: -9.647 flat angles C4'-P-C4' energy: -8.887 flat angles P-C4'-P energy: -5.646 tors. eta vs tors. theta energy: -6.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -90.123890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.123890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.123890 (E_RNA) where: Base-Base interactions energy: -55.436 where: short stacking energy: -28.515 Base-Backbone interact. energy: -0.017 local terms energy: -34.670831 where: bonds (distance) C4'-P energy: -7.663 bonds (distance) P-C4' energy: -7.816 flat angles C4'-P-C4' energy: -9.721 flat angles P-C4'-P energy: -5.156 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: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -87.233855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.233855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.233855 (E_RNA) where: Base-Base interactions energy: -51.978 where: short stacking energy: -20.041 Base-Backbone interact. energy: -0.111 local terms energy: -35.144828 where: bonds (distance) C4'-P energy: -9.762 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -6.511 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -3.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -56.073842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.073842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.073842 (E_RNA) where: Base-Base interactions energy: -21.631 where: short stacking energy: -16.917 Base-Backbone interact. energy: -0.016 local terms energy: -34.427176 where: bonds (distance) C4'-P energy: -7.381 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -7.986 flat angles P-C4'-P energy: -4.544 tors. eta vs tors. theta energy: -4.330 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: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -56.958581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.958581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.958581 (E_RNA) where: Base-Base interactions energy: -28.968 where: short stacking energy: -14.610 Base-Backbone interact. energy: -0.090 local terms energy: -27.900322 where: bonds (distance) C4'-P energy: -8.952 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -6.219 flat angles P-C4'-P energy: -4.526 tors. eta vs tors. theta energy: 1.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -59.202275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.202275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.202275 (E_RNA) where: Base-Base interactions energy: -28.616 where: short stacking energy: -18.971 Base-Backbone interact. energy: -0.141 local terms energy: -30.444680 where: bonds (distance) C4'-P energy: -8.997 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -7.244 flat angles P-C4'-P energy: -4.168 tors. eta vs tors. theta energy: -2.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -52.320703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.320703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.320703 (E_RNA) where: Base-Base interactions energy: -21.970 where: short stacking energy: -16.772 Base-Backbone interact. energy: -0.173 local terms energy: -30.177814 where: bonds (distance) C4'-P energy: -8.952 bonds (distance) P-C4' energy: -9.310 flat angles C4'-P-C4' energy: -8.833 flat angles P-C4'-P energy: -3.395 tors. eta vs tors. theta energy: 0.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -53.158467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.158467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.158467 (E_RNA) where: Base-Base interactions energy: -20.524 where: short stacking energy: -18.289 Base-Backbone interact. energy: -0.051 local terms energy: -32.583378 where: bonds (distance) C4'-P energy: -6.547 bonds (distance) P-C4' energy: -7.877 flat angles C4'-P-C4' energy: -6.607 flat angles P-C4'-P energy: -5.270 tors. eta vs tors. theta energy: -6.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -110.521733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.521733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.521733 (E_RNA) where: Base-Base interactions energy: -69.970 where: short stacking energy: -30.106 Base-Backbone interact. energy: -0.091 local terms energy: -40.460923 where: bonds (distance) C4'-P energy: -8.189 bonds (distance) P-C4' energy: -10.557 flat angles C4'-P-C4' energy: -10.744 flat angles P-C4'-P energy: -4.289 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: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -104.606970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.606970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.606970 (E_RNA) where: Base-Base interactions energy: -63.280 where: short stacking energy: -31.877 Base-Backbone interact. energy: -0.822 local terms energy: -40.504404 where: bonds (distance) C4'-P energy: -8.898 bonds (distance) P-C4' energy: -5.206 flat angles C4'-P-C4' energy: -8.730 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -10.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -94.799340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.799340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.799340 (E_RNA) where: Base-Base interactions energy: -53.215 where: short stacking energy: -25.696 Base-Backbone interact. energy: -0.001 local terms energy: -41.584080 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -8.686 flat angles C4'-P-C4' energy: -9.085 flat angles P-C4'-P energy: -5.330 tors. eta vs tors. theta energy: -8.997 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: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -94.476433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.476433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.476433 (E_RNA) where: Base-Base interactions energy: -53.050 where: short stacking energy: -24.882 Base-Backbone interact. energy: 0.036 local terms energy: -41.463114 where: bonds (distance) C4'-P energy: -6.555 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -8.290 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: -8.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -81.895471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.895471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.895471 (E_RNA) where: Base-Base interactions energy: -45.266 where: short stacking energy: -23.429 Base-Backbone interact. energy: -0.689 local terms energy: -35.940217 where: bonds (distance) C4'-P energy: -8.037 bonds (distance) P-C4' energy: -5.949 flat angles C4'-P-C4' energy: -8.969 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -4.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -66.377657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.377657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.377657 (E_RNA) where: Base-Base interactions energy: -32.713 where: short stacking energy: -23.776 Base-Backbone interact. energy: -0.004 local terms energy: -33.660522 where: bonds (distance) C4'-P energy: -7.539 bonds (distance) P-C4' energy: -6.401 flat angles C4'-P-C4' energy: -6.661 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: -6.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -65.585789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.585789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.585789 (E_RNA) where: Base-Base interactions energy: -29.564 where: short stacking energy: -14.793 Base-Backbone interact. energy: -0.003 local terms energy: -36.018783 where: bonds (distance) C4'-P energy: -8.323 bonds (distance) P-C4' energy: -9.528 flat angles C4'-P-C4' energy: -8.042 flat angles P-C4'-P energy: -5.459 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: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -54.041617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.041617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.041617 (E_RNA) where: Base-Base interactions energy: -20.496 where: short stacking energy: -20.496 Base-Backbone interact. energy: -0.000 local terms energy: -33.545557 where: bonds (distance) C4'-P energy: -6.923 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -8.820 flat angles P-C4'-P energy: -6.123 tors. eta vs tors. theta energy: -3.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -66.802237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.802237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.802237 (E_RNA) where: Base-Base interactions energy: -33.826 where: short stacking energy: -19.100 Base-Backbone interact. energy: -0.157 local terms energy: -32.818680 where: bonds (distance) C4'-P energy: -8.624 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -6.509 flat angles P-C4'-P energy: -3.565 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: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -51.377993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.377993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.377993 (E_RNA) where: Base-Base interactions energy: -27.094 where: short stacking energy: -25.628 Base-Backbone interact. energy: 0.165 local terms energy: -24.448860 where: bonds (distance) C4'-P energy: -6.501 bonds (distance) P-C4' energy: -10.196 flat angles C4'-P-C4' energy: -3.335 flat angles P-C4'-P energy: -1.072 tors. eta vs tors. theta energy: -3.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -101.781940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.781940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.781940 (E_RNA) where: Base-Base interactions energy: -62.904 where: short stacking energy: -35.154 Base-Backbone interact. energy: -0.033 local terms energy: -38.844626 where: bonds (distance) C4'-P energy: -9.097 bonds (distance) P-C4' energy: -7.650 flat angles C4'-P-C4' energy: -8.156 flat angles P-C4'-P energy: -6.095 tors. eta vs tors. theta energy: -7.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -101.658342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.658342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.658342 (E_RNA) where: Base-Base interactions energy: -63.082 where: short stacking energy: -29.645 Base-Backbone interact. energy: -0.207 local terms energy: -38.369217 where: bonds (distance) C4'-P energy: -8.732 bonds (distance) P-C4' energy: -9.478 flat angles C4'-P-C4' energy: -7.592 flat angles P-C4'-P energy: -7.273 tors. eta vs tors. theta energy: -5.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -103.415804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.415804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.415804 (E_RNA) where: Base-Base interactions energy: -63.907 where: short stacking energy: -39.382 Base-Backbone interact. energy: -0.066 local terms energy: -39.443127 where: bonds (distance) C4'-P energy: -5.400 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -9.928 flat angles P-C4'-P energy: -5.618 tors. eta vs tors. theta energy: -9.430 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: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -102.387171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.387171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.387171 (E_RNA) where: Base-Base interactions energy: -65.243 where: short stacking energy: -28.586 Base-Backbone interact. energy: 0.334 local terms energy: -37.478113 where: bonds (distance) C4'-P energy: -5.723 bonds (distance) P-C4' energy: -8.454 flat angles C4'-P-C4' energy: -8.274 flat angles P-C4'-P energy: -5.377 tors. eta vs tors. theta energy: -9.650 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: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -65.623049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.623049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.623049 (E_RNA) where: Base-Base interactions energy: -33.890 where: short stacking energy: -27.976 Base-Backbone interact. energy: -0.178 local terms energy: -31.555703 where: bonds (distance) C4'-P energy: -8.136 bonds (distance) P-C4' energy: -8.863 flat angles C4'-P-C4' energy: -5.366 flat angles P-C4'-P energy: -4.170 tors. eta vs tors. theta energy: -5.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -53.042645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.042645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.042645 (E_RNA) where: Base-Base interactions energy: -16.935 where: short stacking energy: -16.935 Base-Backbone interact. energy: -0.044 local terms energy: -36.063252 where: bonds (distance) C4'-P energy: -7.789 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -9.851 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -1.684 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: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -60.267614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.267614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.267614 (E_RNA) where: Base-Base interactions energy: -33.929 where: short stacking energy: -26.002 Base-Backbone interact. energy: -0.121 local terms energy: -26.216869 where: bonds (distance) C4'-P energy: -7.010 bonds (distance) P-C4' energy: -4.448 flat angles C4'-P-C4' energy: -3.717 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -3.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -55.678178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.678178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.678178 (E_RNA) where: Base-Base interactions energy: -19.140 where: short stacking energy: -19.140 Base-Backbone interact. energy: -0.003 local terms energy: -36.535423 where: bonds (distance) C4'-P energy: -10.284 bonds (distance) P-C4' energy: -8.140 flat angles C4'-P-C4' energy: -8.443 flat angles P-C4'-P energy: -6.412 tors. eta vs tors. theta energy: -3.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -54.712082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.712082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.712082 (E_RNA) where: Base-Base interactions energy: -25.749 where: short stacking energy: -23.971 Base-Backbone interact. energy: -0.000 local terms energy: -28.962884 where: bonds (distance) C4'-P energy: -6.315 bonds (distance) P-C4' energy: -8.100 flat angles C4'-P-C4' energy: -7.698 flat angles P-C4'-P energy: -0.936 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: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -50.599164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.599164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.599164 (E_RNA) where: Base-Base interactions energy: -22.858 where: short stacking energy: -13.875 Base-Backbone interact. energy: -0.105 local terms energy: -27.635498 where: bonds (distance) C4'-P energy: -7.648 bonds (distance) P-C4' energy: -11.346 flat angles C4'-P-C4' energy: -0.095 flat angles P-C4'-P energy: -7.527 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: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -103.245965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.245965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.245965 (E_RNA) where: Base-Base interactions energy: -60.039 where: short stacking energy: -27.847 Base-Backbone interact. energy: -0.051 local terms energy: -43.156099 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -9.990 flat angles C4'-P-C4' energy: -10.776 flat angles P-C4'-P energy: -4.633 tors. eta vs tors. theta energy: -7.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -96.850476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.850476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.850476 (E_RNA) where: Base-Base interactions energy: -54.376 where: short stacking energy: -26.953 Base-Backbone interact. energy: -0.299 local terms energy: -42.175539 where: bonds (distance) C4'-P energy: -7.149 bonds (distance) P-C4' energy: -10.818 flat angles C4'-P-C4' energy: -9.203 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -6.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -96.003669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.003669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.003669 (E_RNA) where: Base-Base interactions energy: -59.397 where: short stacking energy: -29.146 Base-Backbone interact. energy: -0.420 local terms energy: -36.186766 where: bonds (distance) C4'-P energy: -5.979 bonds (distance) P-C4' energy: -7.491 flat angles C4'-P-C4' energy: -7.081 flat angles P-C4'-P energy: -5.934 tors. eta vs tors. theta energy: -9.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -90.762371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.762371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.762371 (E_RNA) where: Base-Base interactions energy: -52.032 where: short stacking energy: -25.756 Base-Backbone interact. energy: -0.014 local terms energy: -38.716044 where: bonds (distance) C4'-P energy: -7.123 bonds (distance) P-C4' energy: -10.582 flat angles C4'-P-C4' energy: -7.258 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: -5.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -74.415530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.415530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.415530 (E_RNA) where: Base-Base interactions energy: -34.967 where: short stacking energy: -31.069 Base-Backbone interact. energy: -0.001 local terms energy: -39.448100 where: bonds (distance) C4'-P energy: -6.476 bonds (distance) P-C4' energy: -10.390 flat angles C4'-P-C4' energy: -9.553 flat angles P-C4'-P energy: -6.130 tors. eta vs tors. theta energy: -6.899 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: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -72.759765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.759765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.759765 (E_RNA) where: Base-Base interactions energy: -34.455 where: short stacking energy: -34.455 Base-Backbone interact. energy: -0.013 local terms energy: -38.292550 where: bonds (distance) C4'-P energy: -8.090 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -8.020 flat angles P-C4'-P energy: -3.987 tors. eta vs tors. theta energy: -8.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -60.402853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.402853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.402853 (E_RNA) where: Base-Base interactions energy: -24.239 where: short stacking energy: -23.699 Base-Backbone interact. energy: -0.093 local terms energy: -36.071064 where: bonds (distance) C4'-P energy: -8.003 bonds (distance) P-C4' energy: -7.727 flat angles C4'-P-C4' energy: -6.451 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: -7.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -48.988701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.988701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.988701 (E_RNA) where: Base-Base interactions energy: -16.202 where: short stacking energy: -16.202 Base-Backbone interact. energy: -0.033 local terms energy: -32.753921 where: bonds (distance) C4'-P energy: -7.885 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -7.095 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: -2.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -50.495993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.495993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.495993 (E_RNA) where: Base-Base interactions energy: -21.850 where: short stacking energy: -11.909 Base-Backbone interact. energy: -0.292 local terms energy: -28.353493 where: bonds (distance) C4'-P energy: -6.157 bonds (distance) P-C4' energy: -6.871 flat angles C4'-P-C4' energy: -9.846 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: 1.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -50.907875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.907875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.907875 (E_RNA) where: Base-Base interactions energy: -19.895 where: short stacking energy: -19.261 Base-Backbone interact. energy: -0.003 local terms energy: -31.009833 where: bonds (distance) C4'-P energy: -7.320 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -6.999 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -1.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -98.442411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.442411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.442411 (E_RNA) where: Base-Base interactions energy: -58.279 where: short stacking energy: -27.650 Base-Backbone interact. energy: -0.675 local terms energy: -39.488931 where: bonds (distance) C4'-P energy: -9.040 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -7.681 flat angles P-C4'-P energy: -6.725 tors. eta vs tors. theta energy: -7.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -104.533313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.533313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.533313 (E_RNA) where: Base-Base interactions energy: -58.599 where: short stacking energy: -31.317 Base-Backbone interact. energy: -0.300 local terms energy: -45.634237 where: bonds (distance) C4'-P energy: -8.729 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -9.453 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -8.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -82.116148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.116148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.116148 (E_RNA) where: Base-Base interactions energy: -42.430 where: short stacking energy: -20.054 Base-Backbone interact. energy: -0.192 local terms energy: -39.494212 where: bonds (distance) C4'-P energy: -8.882 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -6.054 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -5.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -77.113413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.113413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.113413 (E_RNA) where: Base-Base interactions energy: -42.176 where: short stacking energy: -23.241 Base-Backbone interact. energy: -0.008 local terms energy: -34.929078 where: bonds (distance) C4'-P energy: -6.572 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -8.433 flat angles P-C4'-P energy: -7.083 tors. eta vs tors. theta energy: -1.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -63.425758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.425758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.425758 (E_RNA) where: Base-Base interactions energy: -24.567 where: short stacking energy: -24.567 Base-Backbone interact. energy: -0.076 local terms energy: -38.782734 where: bonds (distance) C4'-P energy: -10.019 bonds (distance) P-C4' energy: -9.144 flat angles C4'-P-C4' energy: -9.031 flat angles P-C4'-P energy: -6.986 tors. eta vs tors. theta energy: -3.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -61.359485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.359485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.359485 (E_RNA) where: Base-Base interactions energy: -32.351 where: short stacking energy: -28.819 Base-Backbone interact. energy: -0.036 local terms energy: -28.972591 where: bonds (distance) C4'-P energy: -6.290 bonds (distance) P-C4' energy: -10.000 flat angles C4'-P-C4' energy: -2.099 flat angles P-C4'-P energy: -6.850 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: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -55.978911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.978911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.978911 (E_RNA) where: Base-Base interactions energy: -19.759 where: short stacking energy: -19.759 Base-Backbone interact. energy: -0.052 local terms energy: -36.167266 where: bonds (distance) C4'-P energy: -9.787 bonds (distance) P-C4' energy: -8.460 flat angles C4'-P-C4' energy: -4.775 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -4.511 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: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -53.072205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.072205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.072205 (E_RNA) where: Base-Base interactions energy: -25.009 where: short stacking energy: -22.325 Base-Backbone interact. energy: -0.015 local terms energy: -28.047926 where: bonds (distance) C4'-P energy: -5.234 bonds (distance) P-C4' energy: -9.017 flat angles C4'-P-C4' energy: -7.958 flat angles P-C4'-P energy: -2.123 tors. eta vs tors. theta energy: -3.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -46.980354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.980354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.980354 (E_RNA) where: Base-Base interactions energy: -15.511 where: short stacking energy: -12.265 Base-Backbone interact. energy: -0.045 local terms energy: -31.424517 where: bonds (distance) C4'-P energy: -5.603 bonds (distance) P-C4' energy: -9.732 flat angles C4'-P-C4' energy: -9.666 flat angles P-C4'-P energy: -5.613 tors. eta vs tors. theta energy: -0.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -46.682025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.682025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.682025 (E_RNA) where: Base-Base interactions energy: -21.460 where: short stacking energy: -11.052 Base-Backbone interact. energy: -0.010 local terms energy: -25.212001 where: bonds (distance) C4'-P energy: -8.219 bonds (distance) P-C4' energy: -8.048 flat angles C4'-P-C4' energy: -6.118 flat angles P-C4'-P energy: -3.614 tors. eta vs tors. theta energy: 0.786 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: 184 Temperature: 0.900000 Total energy: -104.697536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.697536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.697536 (E_RNA) where: Base-Base interactions energy: -60.586 where: short stacking energy: -28.099 Base-Backbone interact. energy: -0.025 local terms energy: -44.086765 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -9.898 flat angles C4'-P-C4' energy: -10.083 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -7.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -97.766059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.766059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.766059 (E_RNA) where: Base-Base interactions energy: -58.288 where: short stacking energy: -26.787 Base-Backbone interact. energy: -0.004 local terms energy: -39.474223 where: bonds (distance) C4'-P energy: -6.935 bonds (distance) P-C4' energy: -10.355 flat angles C4'-P-C4' energy: -8.772 flat angles P-C4'-P energy: -5.598 tors. eta vs tors. theta energy: -7.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -85.637322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.637322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.637322 (E_RNA) where: Base-Base interactions energy: -43.455 where: short stacking energy: -26.803 Base-Backbone interact. energy: -0.004 local terms energy: -42.178822 where: bonds (distance) C4'-P energy: -7.336 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -7.893 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -8.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -85.455230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.455230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.455230 (E_RNA) where: Base-Base interactions energy: -44.614 where: short stacking energy: -26.913 Base-Backbone interact. energy: -0.000 local terms energy: -40.841443 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -7.970 flat angles P-C4'-P energy: -4.071 tors. eta vs tors. theta energy: -8.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -62.676938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.676938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.676938 (E_RNA) where: Base-Base interactions energy: -23.866 where: short stacking energy: -13.998 Base-Backbone interact. energy: -0.202 local terms energy: -38.609284 where: bonds (distance) C4'-P energy: -8.997 bonds (distance) P-C4' energy: -11.339 flat angles C4'-P-C4' energy: -8.736 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: -4.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -70.861674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.861674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.861674 (E_RNA) where: Base-Base interactions energy: -45.745 where: short stacking energy: -18.933 Base-Backbone interact. energy: -0.029 local terms energy: -25.087827 where: bonds (distance) C4'-P energy: -6.459 bonds (distance) P-C4' energy: -6.649 flat angles C4'-P-C4' energy: -8.453 flat angles P-C4'-P energy: -2.448 tors. eta vs tors. theta energy: -1.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -58.312532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.312532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.312532 (E_RNA) where: Base-Base interactions energy: -23.041 where: short stacking energy: -23.041 Base-Backbone interact. energy: -0.001 local terms energy: -35.270861 where: bonds (distance) C4'-P energy: -4.515 bonds (distance) P-C4' energy: -10.180 flat angles C4'-P-C4' energy: -9.441 flat angles P-C4'-P energy: -5.791 tors. eta vs tors. theta energy: -5.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -55.293342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.293342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.293342 (E_RNA) where: Base-Base interactions energy: -20.935 where: short stacking energy: -18.090 Base-Backbone interact. energy: -0.096 local terms energy: -34.262185 where: bonds (distance) C4'-P energy: -5.420 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -9.875 flat angles P-C4'-P energy: -4.283 tors. eta vs tors. theta energy: -4.262 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: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -50.671970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.671970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.671970 (E_RNA) where: Base-Base interactions energy: -19.628 where: short stacking energy: -14.841 Base-Backbone interact. energy: -0.039 local terms energy: -31.005916 where: bonds (distance) C4'-P energy: -9.262 bonds (distance) P-C4' energy: -5.976 flat angles C4'-P-C4' energy: -7.791 flat angles P-C4'-P energy: -6.484 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: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -53.005346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.005346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.005346 (E_RNA) where: Base-Base interactions energy: -21.684 where: short stacking energy: -19.619 Base-Backbone interact. energy: 0.367 local terms energy: -31.688995 where: bonds (distance) C4'-P energy: -4.920 bonds (distance) P-C4' energy: -10.383 flat angles C4'-P-C4' energy: -8.205 flat angles P-C4'-P energy: -5.459 tors. eta vs tors. theta energy: -2.723 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: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -106.146653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.146653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.146653 (E_RNA) where: Base-Base interactions energy: -66.036 where: short stacking energy: -35.835 Base-Backbone interact. energy: -0.022 local terms energy: -40.088786 where: bonds (distance) C4'-P energy: -8.323 bonds (distance) P-C4' energy: -10.070 flat angles C4'-P-C4' energy: -7.799 flat angles P-C4'-P energy: -7.066 tors. eta vs tors. theta energy: -6.831 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: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -104.545567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.545567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.545567 (E_RNA) where: Base-Base interactions energy: -64.736 where: short stacking energy: -31.354 Base-Backbone interact. energy: -0.001 local terms energy: -39.808987 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -7.879 flat angles C4'-P-C4' energy: -9.113 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: -6.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -86.909895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.909895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.909895 (E_RNA) where: Base-Base interactions energy: -50.275 where: short stacking energy: -26.314 Base-Backbone interact. energy: -0.001 local terms energy: -36.633111 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -7.119 flat angles C4'-P-C4' energy: -8.464 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -6.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -72.458793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.458793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.458793 (E_RNA) where: Base-Base interactions energy: -32.037 where: short stacking energy: -21.894 Base-Backbone interact. energy: -0.095 local terms energy: -40.326557 where: bonds (distance) C4'-P energy: -8.810 bonds (distance) P-C4' energy: -7.554 flat angles C4'-P-C4' energy: -9.685 flat angles P-C4'-P energy: -6.362 tors. eta vs tors. theta energy: -7.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -67.428491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.428491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.428491 (E_RNA) where: Base-Base interactions energy: -26.257 where: short stacking energy: -26.257 Base-Backbone interact. energy: -0.002 local terms energy: -41.169524 where: bonds (distance) C4'-P energy: -9.113 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -6.425 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -7.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -59.280509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.280509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.280509 (E_RNA) where: Base-Base interactions energy: -28.500 where: short stacking energy: -8.010 Base-Backbone interact. energy: -0.555 local terms energy: -30.225182 where: bonds (distance) C4'-P energy: -6.811 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -8.529 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: 1.182 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: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -78.759301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.759301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.759301 (E_RNA) where: Base-Base interactions energy: -53.941 where: short stacking energy: -22.495 Base-Backbone interact. energy: -0.009 local terms energy: -24.809559 where: bonds (distance) C4'-P energy: -6.903 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -4.097 flat angles P-C4'-P energy: -4.865 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: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -56.732167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.732167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.732167 (E_RNA) where: Base-Base interactions energy: -24.166 where: short stacking energy: -24.166 Base-Backbone interact. energy: -0.001 local terms energy: -32.564257 where: bonds (distance) C4'-P energy: -6.492 bonds (distance) P-C4' energy: -8.495 flat angles C4'-P-C4' energy: -7.786 flat angles P-C4'-P energy: -4.633 tors. eta vs tors. theta energy: -5.158 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: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -53.998412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.998412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.998412 (E_RNA) where: Base-Base interactions energy: -24.845 where: short stacking energy: -19.100 Base-Backbone interact. energy: -0.071 local terms energy: -29.082780 where: bonds (distance) C4'-P energy: -5.724 bonds (distance) P-C4' energy: -9.510 flat angles C4'-P-C4' energy: -11.114 flat angles P-C4'-P energy: 0.599 tors. eta vs tors. theta energy: -3.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -53.842385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.842385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.842385 (E_RNA) where: Base-Base interactions energy: -18.094 where: short stacking energy: -16.878 Base-Backbone interact. energy: -0.001 local terms energy: -35.747186 where: bonds (distance) C4'-P energy: -8.197 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -9.711 flat angles P-C4'-P energy: -5.489 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: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -102.053475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.053475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.053475 (E_RNA) where: Base-Base interactions energy: -61.232 where: short stacking energy: -31.191 Base-Backbone interact. energy: 0.496 local terms energy: -41.317882 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -10.235 flat angles P-C4'-P energy: -5.943 tors. eta vs tors. theta energy: -4.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -97.898859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.898859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.898859 (E_RNA) where: Base-Base interactions energy: -54.213 where: short stacking energy: -29.125 Base-Backbone interact. energy: -0.001 local terms energy: -43.684476 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -9.412 flat angles P-C4'-P energy: -8.546 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: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -91.531084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.531084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.531084 (E_RNA) where: Base-Base interactions energy: -55.765 where: short stacking energy: -24.546 Base-Backbone interact. energy: -0.181 local terms energy: -35.585356 where: bonds (distance) C4'-P energy: -6.153 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -8.816 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: -4.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -68.925539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.925539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.925539 (E_RNA) where: Base-Base interactions energy: -26.137 where: short stacking energy: -26.137 Base-Backbone interact. energy: -0.003 local terms energy: -42.786102 where: bonds (distance) C4'-P energy: -8.322 bonds (distance) P-C4' energy: -9.997 flat angles C4'-P-C4' energy: -10.606 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -6.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -62.766593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.766593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.766593 (E_RNA) where: Base-Base interactions energy: -24.732 where: short stacking energy: -24.732 Base-Backbone interact. energy: -0.015 local terms energy: -38.019971 where: bonds (distance) C4'-P energy: -8.976 bonds (distance) P-C4' energy: -8.414 flat angles C4'-P-C4' energy: -8.421 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -4.428 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: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -56.218232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.218232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.218232 (E_RNA) where: Base-Base interactions energy: -21.163 where: short stacking energy: -21.163 Base-Backbone interact. energy: -0.237 local terms energy: -34.817983 where: bonds (distance) C4'-P energy: -6.477 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -8.439 flat angles P-C4'-P energy: -6.219 tors. eta vs tors. theta energy: -3.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -60.320980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.320980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.320980 (E_RNA) where: Base-Base interactions energy: -23.454 where: short stacking energy: -19.492 Base-Backbone interact. energy: -0.749 local terms energy: -36.118639 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -9.379 flat angles P-C4'-P energy: -3.672 tors. eta vs tors. theta energy: -3.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -61.552194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.552194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.552194 (E_RNA) where: Base-Base interactions energy: -27.766 where: short stacking energy: -27.238 Base-Backbone interact. energy: -0.013 local terms energy: -33.773021 where: bonds (distance) C4'-P energy: -4.721 bonds (distance) P-C4' energy: -7.150 flat angles C4'-P-C4' energy: -10.455 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -4.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -45.474907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.474907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.474907 (E_RNA) where: Base-Base interactions energy: -12.174 where: short stacking energy: -9.716 Base-Backbone interact. energy: -0.345 local terms energy: -32.955603 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -9.183 flat angles C4'-P-C4' energy: -9.112 flat angles P-C4'-P energy: -4.970 tors. eta vs tors. theta energy: 0.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -50.290146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.290146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.290146 (E_RNA) where: Base-Base interactions energy: -26.281 where: short stacking energy: -15.403 Base-Backbone interact. energy: -0.208 local terms energy: -23.801146 where: bonds (distance) C4'-P energy: -5.209 bonds (distance) P-C4' energy: -7.729 flat angles C4'-P-C4' energy: -6.301 flat angles P-C4'-P energy: -5.175 tors. eta vs tors. theta energy: 0.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -104.720432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.720432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.720432 (E_RNA) where: Base-Base interactions energy: -66.918 where: short stacking energy: -31.701 Base-Backbone interact. energy: -0.030 local terms energy: -37.772659 where: bonds (distance) C4'-P energy: -6.634 bonds (distance) P-C4' energy: -9.975 flat angles C4'-P-C4' energy: -8.997 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -6.401 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: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -99.197438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.197438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.197438 (E_RNA) where: Base-Base interactions energy: -59.930 where: short stacking energy: -25.829 Base-Backbone interact. energy: -0.908 local terms energy: -38.359088 where: bonds (distance) C4'-P energy: -8.268 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -10.157 flat angles P-C4'-P energy: -4.039 tors. eta vs tors. theta energy: -5.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -100.193810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.193810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.193810 (E_RNA) where: Base-Base interactions energy: -61.257 where: short stacking energy: -29.423 Base-Backbone interact. energy: -0.633 local terms energy: -38.304082 where: bonds (distance) C4'-P energy: -7.783 bonds (distance) P-C4' energy: -9.979 flat angles C4'-P-C4' energy: -8.723 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -5.003 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: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -59.593113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.593113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.593113 (E_RNA) where: Base-Base interactions energy: -25.984 where: short stacking energy: -20.045 Base-Backbone interact. energy: -0.047 local terms energy: -33.562184 where: bonds (distance) C4'-P energy: -8.123 bonds (distance) P-C4' energy: -6.510 flat angles C4'-P-C4' energy: -9.177 flat angles P-C4'-P energy: -4.068 tors. eta vs tors. theta energy: -5.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -80.291513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.291513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.291513 (E_RNA) where: Base-Base interactions energy: -40.888 where: short stacking energy: -25.608 Base-Backbone interact. energy: -0.001 local terms energy: -39.402915 where: bonds (distance) C4'-P energy: -8.898 bonds (distance) P-C4' energy: -10.112 flat angles C4'-P-C4' energy: -8.137 flat angles P-C4'-P energy: -6.793 tors. eta vs tors. theta energy: -5.462 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: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -60.466086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.466086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.466086 (E_RNA) where: Base-Base interactions energy: -33.113 where: short stacking energy: -17.288 Base-Backbone interact. energy: -0.245 local terms energy: -27.108179 where: bonds (distance) C4'-P energy: -8.981 bonds (distance) P-C4' energy: -9.979 flat angles C4'-P-C4' energy: -4.974 flat angles P-C4'-P energy: -3.850 tors. eta vs tors. theta energy: 0.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -69.569232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.569232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.569232 (E_RNA) where: Base-Base interactions energy: -36.070 where: short stacking energy: -22.392 Base-Backbone interact. energy: -0.014 local terms energy: -33.486070 where: bonds (distance) C4'-P energy: -7.682 bonds (distance) P-C4' energy: -8.750 flat angles C4'-P-C4' energy: -6.909 flat angles P-C4'-P energy: -5.023 tors. eta vs tors. theta energy: -5.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -61.558665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.558665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.558665 (E_RNA) where: Base-Base interactions energy: -32.123 where: short stacking energy: -21.486 Base-Backbone interact. energy: -0.001 local terms energy: -29.434441 where: bonds (distance) C4'-P energy: -6.360 bonds (distance) P-C4' energy: -8.798 flat angles C4'-P-C4' energy: -7.346 flat angles P-C4'-P energy: -3.440 tors. eta vs tors. theta energy: -3.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -46.304708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.304708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.304708 (E_RNA) where: Base-Base interactions energy: -22.048 where: short stacking energy: -10.120 Base-Backbone interact. energy: -0.234 local terms energy: -24.022733 where: bonds (distance) C4'-P energy: -9.441 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -8.225 flat angles P-C4'-P energy: -2.675 tors. eta vs tors. theta energy: 4.060 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: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -51.937658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.937658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.937658 (E_RNA) where: Base-Base interactions energy: -19.452 where: short stacking energy: -19.452 Base-Backbone interact. energy: -0.017 local terms energy: -32.468190 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -8.989 flat angles C4'-P-C4' energy: -4.582 flat angles P-C4'-P energy: -5.291 tors. eta vs tors. theta energy: -3.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -103.686657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.686657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.686657 (E_RNA) where: Base-Base interactions energy: -57.112 where: short stacking energy: -27.838 Base-Backbone interact. energy: -0.594 local terms energy: -45.980930 where: bonds (distance) C4'-P energy: -9.353 bonds (distance) P-C4' energy: -7.980 flat angles C4'-P-C4' energy: -9.717 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -10.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -106.363657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.363657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.363657 (E_RNA) where: Base-Base interactions energy: -66.675 where: short stacking energy: -34.025 Base-Backbone interact. energy: -0.878 local terms energy: -38.810256 where: bonds (distance) C4'-P energy: -8.542 bonds (distance) P-C4' energy: -10.067 flat angles C4'-P-C4' energy: -7.204 flat angles P-C4'-P energy: -4.363 tors. eta vs tors. theta energy: -8.634 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: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -102.530354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.530354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.530354 (E_RNA) where: Base-Base interactions energy: -59.695 where: short stacking energy: -28.366 Base-Backbone interact. energy: -0.000 local terms energy: -42.834798 where: bonds (distance) C4'-P energy: -8.322 bonds (distance) P-C4' energy: -10.066 flat angles C4'-P-C4' energy: -10.007 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -7.736 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: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -60.289260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.289260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.289260 (E_RNA) where: Base-Base interactions energy: -20.447 where: short stacking energy: -17.952 Base-Backbone interact. energy: -0.096 local terms energy: -39.746531 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -10.050 flat angles C4'-P-C4' energy: -9.478 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -3.583 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: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -68.008293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.008293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.008293 (E_RNA) where: Base-Base interactions energy: -33.087 where: short stacking energy: -27.331 Base-Backbone interact. energy: -3.338 local terms energy: -31.583074 where: bonds (distance) C4'-P energy: -8.663 bonds (distance) P-C4' energy: -6.300 flat angles C4'-P-C4' energy: -8.204 flat angles P-C4'-P energy: -3.242 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: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -66.683508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.683508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.683508 (E_RNA) where: Base-Base interactions energy: -32.791 where: short stacking energy: -27.196 Base-Backbone interact. energy: -0.023 local terms energy: -33.868807 where: bonds (distance) C4'-P energy: -9.271 bonds (distance) P-C4' energy: -5.536 flat angles C4'-P-C4' energy: -4.091 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -8.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -58.464098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.464098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.464098 (E_RNA) where: Base-Base interactions energy: -26.261 where: short stacking energy: -19.191 Base-Backbone interact. energy: -0.094 local terms energy: -32.108893 where: bonds (distance) C4'-P energy: -6.984 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -3.643 flat angles P-C4'-P energy: -4.872 tors. eta vs tors. theta energy: -7.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -75.309406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.309406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.309406 (E_RNA) where: Base-Base interactions energy: -46.773 where: short stacking energy: -24.394 Base-Backbone interact. energy: -0.014 local terms energy: -28.522144 where: bonds (distance) C4'-P energy: -8.107 bonds (distance) P-C4' energy: -8.582 flat angles C4'-P-C4' energy: -6.935 flat angles P-C4'-P energy: -3.101 tors. eta vs tors. theta energy: -1.797 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: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -52.995208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.995208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.995208 (E_RNA) where: Base-Base interactions energy: -20.315 where: short stacking energy: -20.315 Base-Backbone interact. energy: -0.002 local terms energy: -32.678812 where: bonds (distance) C4'-P energy: -6.252 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -9.166 flat angles P-C4'-P energy: -4.856 tors. eta vs tors. theta energy: -2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -49.162449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.162449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.162449 (E_RNA) where: Base-Base interactions energy: -15.577 where: short stacking energy: -14.802 Base-Backbone interact. energy: -0.139 local terms energy: -33.446031 where: bonds (distance) C4'-P energy: -8.054 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -7.239 flat angles P-C4'-P energy: -3.036 tors. eta vs tors. theta energy: -6.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -109.344153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.344153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.344153 (E_RNA) where: Base-Base interactions energy: -64.625 where: short stacking energy: -36.127 Base-Backbone interact. energy: -0.002 local terms energy: -44.717167 where: bonds (distance) C4'-P energy: -9.150 bonds (distance) P-C4' energy: -9.548 flat angles C4'-P-C4' energy: -8.685 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -8.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -102.145772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.145772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.145772 (E_RNA) where: Base-Base interactions energy: -60.972 where: short stacking energy: -33.226 Base-Backbone interact. energy: -0.020 local terms energy: -41.153909 where: bonds (distance) C4'-P energy: -7.494 bonds (distance) P-C4' energy: -8.911 flat angles C4'-P-C4' energy: -9.784 flat angles P-C4'-P energy: -5.844 tors. eta vs tors. theta energy: -9.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -99.029395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.029395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.029395 (E_RNA) where: Base-Base interactions energy: -58.576 where: short stacking energy: -31.512 Base-Backbone interact. energy: -0.009 local terms energy: -40.443718 where: bonds (distance) C4'-P energy: -8.516 bonds (distance) P-C4' energy: -9.803 flat angles C4'-P-C4' energy: -9.224 flat angles P-C4'-P energy: -5.288 tors. eta vs tors. theta energy: -7.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -67.071208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.071208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.071208 (E_RNA) where: Base-Base interactions energy: -30.916 where: short stacking energy: -30.916 Base-Backbone interact. energy: -0.005 local terms energy: -36.149900 where: bonds (distance) C4'-P energy: -7.586 bonds (distance) P-C4' energy: -9.245 flat angles C4'-P-C4' energy: -9.092 flat angles P-C4'-P energy: -1.557 tors. eta vs tors. theta energy: -8.670 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: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -63.566122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.566122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.566122 (E_RNA) where: Base-Base interactions energy: -32.342 where: short stacking energy: -28.018 Base-Backbone interact. energy: -0.100 local terms energy: -31.124275 where: bonds (distance) C4'-P energy: -6.832 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -4.397 flat angles P-C4'-P energy: -5.585 tors. eta vs tors. theta energy: -4.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -61.842276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.842276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.842276 (E_RNA) where: Base-Base interactions energy: -23.638 where: short stacking energy: -21.882 Base-Backbone interact. energy: -0.008 local terms energy: -38.196260 where: bonds (distance) C4'-P energy: -7.817 bonds (distance) P-C4' energy: -7.699 flat angles C4'-P-C4' energy: -9.965 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -5.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -60.871783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.871783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.871783 (E_RNA) where: Base-Base interactions energy: -27.438 where: short stacking energy: -19.560 Base-Backbone interact. energy: -0.004 local terms energy: -33.429925 where: bonds (distance) C4'-P energy: -6.952 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -7.521 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -2.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -59.138158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.138158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.138158 (E_RNA) where: Base-Base interactions energy: -28.190 where: short stacking energy: -26.530 Base-Backbone interact. energy: -0.083 local terms energy: -30.865172 where: bonds (distance) C4'-P energy: -8.624 bonds (distance) P-C4' energy: -8.492 flat angles C4'-P-C4' energy: -3.058 flat angles P-C4'-P energy: -6.002 tors. eta vs tors. theta energy: -4.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -56.266873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.266873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.266873 (E_RNA) where: Base-Base interactions energy: -23.027 where: short stacking energy: -23.027 Base-Backbone interact. energy: -0.067 local terms energy: -33.172355 where: bonds (distance) C4'-P energy: -10.392 bonds (distance) P-C4' energy: -7.905 flat angles C4'-P-C4' energy: -9.195 flat angles P-C4'-P energy: -4.004 tors. eta vs tors. theta energy: -1.676 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: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -53.152420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.152420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.152420 (E_RNA) where: Base-Base interactions energy: -19.864 where: short stacking energy: -19.415 Base-Backbone interact. energy: -0.003 local terms energy: -33.285708 where: bonds (distance) C4'-P energy: -9.589 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -7.615 flat angles P-C4'-P energy: -2.185 tors. eta vs tors. theta energy: -3.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -107.962481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.962481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.962481 (E_RNA) where: Base-Base interactions energy: -67.097 where: short stacking energy: -32.820 Base-Backbone interact. energy: -0.016 local terms energy: -40.850232 where: bonds (distance) C4'-P energy: -8.463 bonds (distance) P-C4' energy: -9.757 flat angles C4'-P-C4' energy: -8.429 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -7.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -103.400527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.400527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.400527 (E_RNA) where: Base-Base interactions energy: -64.237 where: short stacking energy: -31.727 Base-Backbone interact. energy: -0.002 local terms energy: -39.162125 where: bonds (distance) C4'-P energy: -8.795 bonds (distance) P-C4' energy: -10.143 flat angles C4'-P-C4' energy: -6.662 flat angles P-C4'-P energy: -6.060 tors. eta vs tors. theta energy: -7.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -64.254172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.254172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.254172 (E_RNA) where: Base-Base interactions energy: -27.362 where: short stacking energy: -27.301 Base-Backbone interact. energy: 0.916 local terms energy: -37.807955 where: bonds (distance) C4'-P energy: -9.895 bonds (distance) P-C4' energy: -8.460 flat angles C4'-P-C4' energy: -8.702 flat angles P-C4'-P energy: -5.413 tors. eta vs tors. theta energy: -5.338 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: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -89.465473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.465473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.465473 (E_RNA) where: Base-Base interactions energy: -48.290 where: short stacking energy: -24.551 Base-Backbone interact. energy: -0.081 local terms energy: -41.094256 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -9.595 flat angles C4'-P-C4' energy: -8.722 flat angles P-C4'-P energy: -3.367 tors. eta vs tors. theta energy: -9.204 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: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -66.978339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.978339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.978339 (E_RNA) where: Base-Base interactions energy: -29.392 where: short stacking energy: -29.392 Base-Backbone interact. energy: -0.075 local terms energy: -37.510734 where: bonds (distance) C4'-P energy: -8.393 bonds (distance) P-C4' energy: -8.030 flat angles C4'-P-C4' energy: -6.518 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -7.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -66.157287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.157287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.157287 (E_RNA) where: Base-Base interactions energy: -30.942 where: short stacking energy: -29.229 Base-Backbone interact. energy: -0.491 local terms energy: -34.724250 where: bonds (distance) C4'-P energy: -7.636 bonds (distance) P-C4' energy: -9.314 flat angles C4'-P-C4' energy: -6.806 flat angles P-C4'-P energy: -4.558 tors. eta vs tors. theta energy: -6.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -53.642056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.642056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.642056 (E_RNA) where: Base-Base interactions energy: -18.966 where: short stacking energy: -18.966 Base-Backbone interact. energy: -0.000 local terms energy: -34.676076 where: bonds (distance) C4'-P energy: -9.246 bonds (distance) P-C4' energy: -8.333 flat angles C4'-P-C4' energy: -9.137 flat angles P-C4'-P energy: -4.201 tors. eta vs tors. theta energy: -3.759 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: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -65.842315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.842315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.842315 (E_RNA) where: Base-Base interactions energy: -31.844 where: short stacking energy: -21.655 Base-Backbone interact. energy: 1.743 local terms energy: -35.741412 where: bonds (distance) C4'-P energy: -9.141 bonds (distance) P-C4' energy: -9.263 flat angles C4'-P-C4' energy: -6.161 flat angles P-C4'-P energy: -5.989 tors. eta vs tors. theta energy: -5.188 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: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -45.050587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.050587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.050587 (E_RNA) where: Base-Base interactions energy: -20.548 where: short stacking energy: -20.548 Base-Backbone interact. energy: -0.208 local terms energy: -24.294850 where: bonds (distance) C4'-P energy: -5.889 bonds (distance) P-C4' energy: -6.533 flat angles C4'-P-C4' energy: -6.863 flat angles P-C4'-P energy: -3.579 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: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -48.960893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.960893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.960893 (E_RNA) where: Base-Base interactions energy: -20.410 where: short stacking energy: -14.576 Base-Backbone interact. energy: 0.615 local terms energy: -29.166285 where: bonds (distance) C4'-P energy: -8.943 bonds (distance) P-C4' energy: -7.964 flat angles C4'-P-C4' energy: -7.021 flat angles P-C4'-P energy: -3.685 tors. eta vs tors. theta energy: -1.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -99.984998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.984998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.984998 (E_RNA) where: Base-Base interactions energy: -59.398 where: short stacking energy: -25.970 Base-Backbone interact. energy: -0.073 local terms energy: -40.513743 where: bonds (distance) C4'-P energy: -8.393 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -9.335 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -6.135 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: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -98.589463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.589463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.589463 (E_RNA) where: Base-Base interactions energy: -57.726 where: short stacking energy: -21.108 Base-Backbone interact. energy: -0.103 local terms energy: -40.760727 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -8.635 flat angles C4'-P-C4' energy: -7.054 flat angles P-C4'-P energy: -7.081 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: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -83.364480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.364480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.364480 (E_RNA) where: Base-Base interactions energy: -42.980 where: short stacking energy: -20.430 Base-Backbone interact. energy: -0.601 local terms energy: -39.783206 where: bonds (distance) C4'-P energy: -8.570 bonds (distance) P-C4' energy: -10.414 flat angles C4'-P-C4' energy: -9.838 flat angles P-C4'-P energy: -5.826 tors. eta vs tors. theta energy: -5.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -90.671103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.671103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.671103 (E_RNA) where: Base-Base interactions energy: -56.540 where: short stacking energy: -29.392 Base-Backbone interact. energy: -0.163 local terms energy: -33.967542 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -9.693 flat angles C4'-P-C4' energy: -7.252 flat angles P-C4'-P energy: -1.273 tors. eta vs tors. theta energy: -6.327 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: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -59.954651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.954651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.954651 (E_RNA) where: Base-Base interactions energy: -25.943 where: short stacking energy: -18.460 Base-Backbone interact. energy: -0.013 local terms energy: -33.998549 where: bonds (distance) C4'-P energy: -7.188 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -10.485 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -0.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -67.185183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.185183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.185183 (E_RNA) where: Base-Base interactions energy: -39.526 where: short stacking energy: -14.766 Base-Backbone interact. energy: -0.340 local terms energy: -27.319617 where: bonds (distance) C4'-P energy: -6.700 bonds (distance) P-C4' energy: -8.657 flat angles C4'-P-C4' energy: -8.157 flat angles P-C4'-P energy: -2.889 tors. eta vs tors. theta energy: -0.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -62.929611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.929611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.929611 (E_RNA) where: Base-Base interactions energy: -26.198 where: short stacking energy: -26.198 Base-Backbone interact. energy: -0.150 local terms energy: -36.581811 where: bonds (distance) C4'-P energy: -8.662 bonds (distance) P-C4' energy: -9.404 flat angles C4'-P-C4' energy: -6.923 flat angles P-C4'-P energy: -4.464 tors. eta vs tors. theta energy: -7.129 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: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -49.342021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.342021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.342021 (E_RNA) where: Base-Base interactions energy: -19.244 where: short stacking energy: -18.785 Base-Backbone interact. energy: -0.061 local terms energy: -30.036997 where: bonds (distance) C4'-P energy: -8.160 bonds (distance) P-C4' energy: -9.153 flat angles C4'-P-C4' energy: -7.483 flat angles P-C4'-P energy: -6.077 tors. eta vs tors. theta energy: 0.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -59.681854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.681854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.681854 (E_RNA) where: Base-Base interactions energy: -29.425 where: short stacking energy: -20.148 Base-Backbone interact. energy: -0.017 local terms energy: -30.239128 where: bonds (distance) C4'-P energy: -4.227 bonds (distance) P-C4' energy: -7.988 flat angles C4'-P-C4' energy: -8.946 flat angles P-C4'-P energy: -6.528 tors. eta vs tors. theta energy: -2.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -50.334203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.334203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.334203 (E_RNA) where: Base-Base interactions energy: -22.268 where: short stacking energy: -13.557 Base-Backbone interact. energy: -0.946 local terms energy: -27.120257 where: bonds (distance) C4'-P energy: -6.833 bonds (distance) P-C4' energy: -6.212 flat angles C4'-P-C4' energy: -10.109 flat angles P-C4'-P energy: -2.684 tors. eta vs tors. theta energy: -1.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -94.444858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.444858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.444858 (E_RNA) where: Base-Base interactions energy: -55.418 where: short stacking energy: -23.499 Base-Backbone interact. energy: -1.268 local terms energy: -37.758631 where: bonds (distance) C4'-P energy: -8.865 bonds (distance) P-C4' energy: -6.582 flat angles C4'-P-C4' energy: -11.226 flat angles P-C4'-P energy: -5.682 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: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -99.692559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.692559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.692559 (E_RNA) where: Base-Base interactions energy: -58.902 where: short stacking energy: -28.720 Base-Backbone interact. energy: 0.211 local terms energy: -41.000962 where: bonds (distance) C4'-P energy: -9.262 bonds (distance) P-C4' energy: -9.140 flat angles C4'-P-C4' energy: -6.377 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -8.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -97.278321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.278321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.278321 (E_RNA) where: Base-Base interactions energy: -58.606 where: short stacking energy: -26.253 Base-Backbone interact. energy: -0.111 local terms energy: -38.561559 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -7.988 flat angles C4'-P-C4' energy: -10.074 flat angles P-C4'-P energy: -4.775 tors. eta vs tors. theta energy: -5.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -85.961060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.961060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.961060 (E_RNA) where: Base-Base interactions energy: -52.655 where: short stacking energy: -21.720 Base-Backbone interact. energy: -0.022 local terms energy: -33.283450 where: bonds (distance) C4'-P energy: -8.216 bonds (distance) P-C4' energy: -4.745 flat angles C4'-P-C4' energy: -9.285 flat angles P-C4'-P energy: -5.128 tors. eta vs tors. theta energy: -5.910 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: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -88.216787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.216787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.216787 (E_RNA) where: Base-Base interactions energy: -51.932 where: short stacking energy: -24.991 Base-Backbone interact. energy: -0.106 local terms energy: -36.178706 where: bonds (distance) C4'-P energy: -9.825 bonds (distance) P-C4' energy: -8.601 flat angles C4'-P-C4' energy: -5.459 flat angles P-C4'-P energy: -7.756 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: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -54.862536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.862536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.862536 (E_RNA) where: Base-Base interactions energy: -24.216 where: short stacking energy: -22.321 Base-Backbone interact. energy: -0.003 local terms energy: -30.644106 where: bonds (distance) C4'-P energy: -7.875 bonds (distance) P-C4' energy: -8.926 flat angles C4'-P-C4' energy: -8.006 flat angles P-C4'-P energy: -3.251 tors. eta vs tors. theta energy: -2.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -56.072325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.072325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.072325 (E_RNA) where: Base-Base interactions energy: -26.958 where: short stacking energy: -17.272 Base-Backbone interact. energy: 0.561 local terms energy: -29.674921 where: bonds (distance) C4'-P energy: -8.533 bonds (distance) P-C4' energy: -10.584 flat angles C4'-P-C4' energy: -4.748 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -0.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -53.770467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.770467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.770467 (E_RNA) where: Base-Base interactions energy: -16.955 where: short stacking energy: -16.955 Base-Backbone interact. energy: -0.032 local terms energy: -36.783381 where: bonds (distance) C4'-P energy: -8.091 bonds (distance) P-C4' energy: -9.799 flat angles C4'-P-C4' energy: -9.070 flat angles P-C4'-P energy: -6.241 tors. eta vs tors. theta energy: -3.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -51.970109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.970109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.970109 (E_RNA) where: Base-Base interactions energy: -15.709 where: short stacking energy: -15.462 Base-Backbone interact. energy: -0.020 local terms energy: -36.241393 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -8.583 flat angles C4'-P-C4' energy: -10.541 flat angles P-C4'-P energy: -2.475 tors. eta vs tors. theta energy: -4.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -50.567235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.567235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.567235 (E_RNA) where: Base-Base interactions energy: -18.541 where: short stacking energy: -18.541 Base-Backbone interact. energy: -0.055 local terms energy: -31.971558 where: bonds (distance) C4'-P energy: -7.681 bonds (distance) P-C4' energy: -9.668 flat angles C4'-P-C4' energy: -5.721 flat angles P-C4'-P energy: -6.085 tors. eta vs tors. theta energy: -2.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -102.832866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.832866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.832866 (E_RNA) where: Base-Base interactions energy: -63.157 where: short stacking energy: -27.524 Base-Backbone interact. energy: -0.112 local terms energy: -39.563489 where: bonds (distance) C4'-P energy: -9.999 bonds (distance) P-C4' energy: -9.625 flat angles C4'-P-C4' energy: -9.059 flat angles P-C4'-P energy: -3.687 tors. eta vs tors. theta energy: -7.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -100.226252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.226252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.226252 (E_RNA) where: Base-Base interactions energy: -59.869 where: short stacking energy: -33.758 Base-Backbone interact. energy: 0.798 local terms energy: -41.154955 where: bonds (distance) C4'-P energy: -8.649 bonds (distance) P-C4' energy: -6.796 flat angles C4'-P-C4' energy: -10.852 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -8.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -96.040216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.040216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.040216 (E_RNA) where: Base-Base interactions energy: -56.937 where: short stacking energy: -24.189 Base-Backbone interact. energy: -0.577 local terms energy: -38.525354 where: bonds (distance) C4'-P energy: -8.447 bonds (distance) P-C4' energy: -9.070 flat angles C4'-P-C4' energy: -9.127 flat angles P-C4'-P energy: -2.781 tors. eta vs tors. theta energy: -9.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -95.253203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.253203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.253203 (E_RNA) where: Base-Base interactions energy: -57.286 where: short stacking energy: -26.319 Base-Backbone interact. energy: -0.010 local terms energy: -37.957584 where: bonds (distance) C4'-P energy: -9.229 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -9.753 flat angles P-C4'-P energy: -4.234 tors. eta vs tors. theta energy: -5.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -85.453546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.453546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.453546 (E_RNA) where: Base-Base interactions energy: -52.365 where: short stacking energy: -25.271 Base-Backbone interact. energy: -0.141 local terms energy: -32.946881 where: bonds (distance) C4'-P energy: -7.767 bonds (distance) P-C4' energy: -7.988 flat angles C4'-P-C4' energy: -7.078 flat angles P-C4'-P energy: -5.847 tors. eta vs tors. theta energy: -4.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -56.199158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.199158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.199158 (E_RNA) where: Base-Base interactions energy: -29.724 where: short stacking energy: -27.242 Base-Backbone interact. energy: -0.063 local terms energy: -26.413010 where: bonds (distance) C4'-P energy: -5.606 bonds (distance) P-C4' energy: -5.354 flat angles C4'-P-C4' energy: -7.149 flat angles P-C4'-P energy: -5.598 tors. eta vs tors. theta energy: -2.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -58.758371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.758371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.758371 (E_RNA) where: Base-Base interactions energy: -28.004 where: short stacking energy: -21.736 Base-Backbone interact. energy: -0.058 local terms energy: -30.696150 where: bonds (distance) C4'-P energy: -8.090 bonds (distance) P-C4' energy: -9.573 flat angles C4'-P-C4' energy: -7.380 flat angles P-C4'-P energy: -4.313 tors. eta vs tors. theta energy: -1.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -55.210900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.210900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.210900 (E_RNA) where: Base-Base interactions energy: -26.337 where: short stacking energy: -25.622 Base-Backbone interact. energy: -0.028 local terms energy: -28.845660 where: bonds (distance) C4'-P energy: -9.278 bonds (distance) P-C4' energy: -8.941 flat angles C4'-P-C4' energy: -5.827 flat angles P-C4'-P energy: 0.934 tors. eta vs tors. theta energy: -5.733 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: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -51.105140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.105140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.105140 (E_RNA) where: Base-Base interactions energy: -21.397 where: short stacking energy: -15.473 Base-Backbone interact. energy: 0.299 local terms energy: -30.006358 where: bonds (distance) C4'-P energy: -7.213 bonds (distance) P-C4' energy: -8.426 flat angles C4'-P-C4' energy: -5.254 flat angles P-C4'-P energy: -6.360 tors. eta vs tors. theta energy: -2.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -54.112561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.112561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.112561 (E_RNA) where: Base-Base interactions energy: -31.199 where: short stacking energy: -18.818 Base-Backbone interact. energy: -1.060 local terms energy: -21.853771 where: bonds (distance) C4'-P energy: -5.424 bonds (distance) P-C4' energy: -6.104 flat angles C4'-P-C4' energy: -4.215 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: 1.061 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: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -105.009331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.009331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.009331 (E_RNA) where: Base-Base interactions energy: -60.733 where: short stacking energy: -33.099 Base-Backbone interact. energy: -0.056 local terms energy: -44.220239 where: bonds (distance) C4'-P energy: -10.624 bonds (distance) P-C4' energy: -9.696 flat angles C4'-P-C4' energy: -9.062 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: -6.970 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: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -97.729021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.729021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.729021 (E_RNA) where: Base-Base interactions energy: -58.393 where: short stacking energy: -28.827 Base-Backbone interact. energy: -0.102 local terms energy: -39.233645 where: bonds (distance) C4'-P energy: -10.215 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -9.757 flat angles P-C4'-P energy: -5.752 tors. eta vs tors. theta energy: -5.705 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: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -92.179122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.179122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.179122 (E_RNA) where: Base-Base interactions energy: -55.730 where: short stacking energy: -30.855 Base-Backbone interact. energy: -0.069 local terms energy: -36.380411 where: bonds (distance) C4'-P energy: -7.573 bonds (distance) P-C4' energy: -8.862 flat angles C4'-P-C4' energy: -8.958 flat angles P-C4'-P energy: -4.296 tors. eta vs tors. theta energy: -6.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -88.789190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.789190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.789190 (E_RNA) where: Base-Base interactions energy: -51.391 where: short stacking energy: -30.279 Base-Backbone interact. energy: -0.127 local terms energy: -37.270685 where: bonds (distance) C4'-P energy: -7.204 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -9.453 flat angles P-C4'-P energy: -3.933 tors. eta vs tors. theta energy: -6.730 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: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -57.635446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.635446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.635446 (E_RNA) where: Base-Base interactions energy: -20.712 where: short stacking energy: -20.712 Base-Backbone interact. energy: -0.044 local terms energy: -36.879357 where: bonds (distance) C4'-P energy: -9.105 bonds (distance) P-C4' energy: -9.806 flat angles C4'-P-C4' energy: -8.370 flat angles P-C4'-P energy: -6.812 tors. eta vs tors. theta energy: -2.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -64.973799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.973799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.973799 (E_RNA) where: Base-Base interactions energy: -24.544 where: short stacking energy: -23.845 Base-Backbone interact. energy: -0.089 local terms energy: -40.340729 where: bonds (distance) C4'-P energy: -8.862 bonds (distance) P-C4' energy: -10.137 flat angles C4'-P-C4' energy: -8.106 flat angles P-C4'-P energy: -4.790 tors. eta vs tors. theta energy: -8.446 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: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -52.329792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.329792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.329792 (E_RNA) where: Base-Base interactions energy: -19.577 where: short stacking energy: -19.577 Base-Backbone interact. energy: -0.085 local terms energy: -32.667369 where: bonds (distance) C4'-P energy: -8.570 bonds (distance) P-C4' energy: -7.913 flat angles C4'-P-C4' energy: -5.723 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -2.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -55.144374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.144374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.144374 (E_RNA) where: Base-Base interactions energy: -23.779 where: short stacking energy: -19.330 Base-Backbone interact. energy: -0.025 local terms energy: -31.340837 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -8.156 flat angles C4'-P-C4' energy: -8.712 flat angles P-C4'-P energy: -5.305 tors. eta vs tors. theta energy: 1.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -56.502049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.502049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.502049 (E_RNA) where: Base-Base interactions energy: -26.678 where: short stacking energy: -17.044 Base-Backbone interact. energy: -0.094 local terms energy: -29.729651 where: bonds (distance) C4'-P energy: -8.799 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -5.156 flat angles P-C4'-P energy: -3.780 tors. eta vs tors. theta energy: -3.827 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: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -50.021355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.021355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.021355 (E_RNA) where: Base-Base interactions energy: -15.719 where: short stacking energy: -15.719 Base-Backbone interact. energy: -0.012 local terms energy: -34.290082 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -8.629 flat angles C4'-P-C4' energy: -7.779 flat angles P-C4'-P energy: -4.861 tors. eta vs tors. theta energy: -3.333 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: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -97.610259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.610259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.610259 (E_RNA) where: Base-Base interactions energy: -58.417 where: short stacking energy: -29.957 Base-Backbone interact. energy: -0.086 local terms energy: -39.106684 where: bonds (distance) C4'-P energy: -9.340 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -9.844 flat angles P-C4'-P energy: -4.222 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: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -104.071271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.071271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.071271 (E_RNA) where: Base-Base interactions energy: -65.765 where: short stacking energy: -23.677 Base-Backbone interact. energy: -0.011 local terms energy: -38.295132 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -10.584 flat angles C4'-P-C4' energy: -10.886 flat angles P-C4'-P energy: -5.902 tors. eta vs tors. theta energy: -3.479 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: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -86.091439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.091439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.091439 (E_RNA) where: Base-Base interactions energy: -53.652 where: short stacking energy: -24.017 Base-Backbone interact. energy: -0.713 local terms energy: -31.726414 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -10.197 flat angles C4'-P-C4' energy: -8.456 flat angles P-C4'-P energy: -1.461 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: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -81.412660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.412660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.412660 (E_RNA) where: Base-Base interactions energy: -41.648 where: short stacking energy: -25.401 Base-Backbone interact. energy: 0.271 local terms energy: -40.035729 where: bonds (distance) C4'-P energy: -7.656 bonds (distance) P-C4' energy: -9.506 flat angles C4'-P-C4' energy: -10.236 flat angles P-C4'-P energy: -5.132 tors. eta vs tors. theta energy: -7.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -57.590746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.590746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.590746 (E_RNA) where: Base-Base interactions energy: -20.792 where: short stacking energy: -20.792 Base-Backbone interact. energy: -0.205 local terms energy: -36.594303 where: bonds (distance) C4'-P energy: -9.830 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -7.482 flat angles P-C4'-P energy: -6.051 tors. eta vs tors. theta energy: -2.386 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: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -64.805628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.805628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.805628 (E_RNA) where: Base-Base interactions energy: -29.125 where: short stacking energy: -29.125 Base-Backbone interact. energy: -0.000 local terms energy: -35.680181 where: bonds (distance) C4'-P energy: -5.824 bonds (distance) P-C4' energy: -9.837 flat angles C4'-P-C4' energy: -6.958 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -6.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -59.513485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.513485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.513485 (E_RNA) where: Base-Base interactions energy: -29.378 where: short stacking energy: -27.313 Base-Backbone interact. energy: -0.001 local terms energy: -30.133682 where: bonds (distance) C4'-P energy: -8.128 bonds (distance) P-C4' energy: -6.794 flat angles C4'-P-C4' energy: -5.145 flat angles P-C4'-P energy: -4.086 tors. eta vs tors. theta energy: -5.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -61.585320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.585320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.585320 (E_RNA) where: Base-Base interactions energy: -28.439 where: short stacking energy: -25.369 Base-Backbone interact. energy: -0.104 local terms energy: -33.041666 where: bonds (distance) C4'-P energy: -5.153 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -9.213 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -5.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -47.981067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.981067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.981067 (E_RNA) where: Base-Base interactions energy: -20.206 where: short stacking energy: -14.507 Base-Backbone interact. energy: -0.223 local terms energy: -27.552120 where: bonds (distance) C4'-P energy: -8.177 bonds (distance) P-C4' energy: -7.718 flat angles C4'-P-C4' energy: -8.258 flat angles P-C4'-P energy: -3.113 tors. eta vs tors. theta energy: -0.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -49.956631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.956631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.956631 (E_RNA) where: Base-Base interactions energy: -16.577 where: short stacking energy: -14.780 Base-Backbone interact. energy: -0.100 local terms energy: -33.279304 where: bonds (distance) C4'-P energy: -9.059 bonds (distance) P-C4' energy: -8.911 flat angles C4'-P-C4' energy: -9.257 flat angles P-C4'-P energy: -3.927 tors. eta vs tors. theta energy: -2.125 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: 196 Temperature: 0.900000 Total energy: -103.696172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.696172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.696172 (E_RNA) where: Base-Base interactions energy: -62.434 where: short stacking energy: -30.726 Base-Backbone interact. energy: -0.001 local terms energy: -41.261074 where: bonds (distance) C4'-P energy: -6.832 bonds (distance) P-C4' energy: -10.411 flat angles C4'-P-C4' energy: -8.361 flat angles P-C4'-P energy: -5.234 tors. eta vs tors. theta energy: -10.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -101.232442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.232442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.232442 (E_RNA) where: Base-Base interactions energy: -62.246 where: short stacking energy: -32.581 Base-Backbone interact. energy: -0.100 local terms energy: -38.886943 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -8.021 flat angles C4'-P-C4' energy: -9.584 flat angles P-C4'-P energy: -5.162 tors. eta vs tors. theta energy: -6.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -86.863963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.863963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.863963 (E_RNA) where: Base-Base interactions energy: -50.712 where: short stacking energy: -25.705 Base-Backbone interact. energy: -0.028 local terms energy: -36.123732 where: bonds (distance) C4'-P energy: -6.910 bonds (distance) P-C4' energy: -6.861 flat angles C4'-P-C4' energy: -8.891 flat angles P-C4'-P energy: -5.127 tors. eta vs tors. theta energy: -8.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -93.054135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.054135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.054135 (E_RNA) where: Base-Base interactions energy: -56.450 where: short stacking energy: -27.561 Base-Backbone interact. energy: -0.056 local terms energy: -36.547496 where: bonds (distance) C4'-P energy: -6.274 bonds (distance) P-C4' energy: -7.697 flat angles C4'-P-C4' energy: -9.094 flat angles P-C4'-P energy: -6.495 tors. eta vs tors. theta energy: -6.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -67.368846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.368846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.368846 (E_RNA) where: Base-Base interactions energy: -28.723 where: short stacking energy: -28.723 Base-Backbone interact. energy: -0.067 local terms energy: -38.578928 where: bonds (distance) C4'-P energy: -10.392 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -8.856 flat angles P-C4'-P energy: -5.095 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: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -66.317661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.317661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.317661 (E_RNA) where: Base-Base interactions energy: -24.033 where: short stacking energy: -24.033 Base-Backbone interact. energy: -0.016 local terms energy: -42.269467 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -9.274 flat angles C4'-P-C4' energy: -9.241 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: -6.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -57.475336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.475336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.475336 (E_RNA) where: Base-Base interactions energy: -28.960 where: short stacking energy: -19.383 Base-Backbone interact. energy: -0.034 local terms energy: -28.480787 where: bonds (distance) C4'-P energy: -6.919 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -6.071 flat angles P-C4'-P energy: -5.069 tors. eta vs tors. theta energy: -2.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -56.864837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.864837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.864837 (E_RNA) where: Base-Base interactions energy: -28.650 where: short stacking energy: -24.251 Base-Backbone interact. energy: -0.002 local terms energy: -28.212851 where: bonds (distance) C4'-P energy: -7.750 bonds (distance) P-C4' energy: -9.217 flat angles C4'-P-C4' energy: -5.275 flat angles P-C4'-P energy: -2.397 tors. eta vs tors. theta energy: -3.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -56.419360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.419360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.419360 (E_RNA) where: Base-Base interactions energy: -23.998 where: short stacking energy: -21.568 Base-Backbone interact. energy: -0.000 local terms energy: -32.421120 where: bonds (distance) C4'-P energy: -7.222 bonds (distance) P-C4' energy: -8.137 flat angles C4'-P-C4' energy: -5.876 flat angles P-C4'-P energy: -4.572 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: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -49.716937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.716937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.716937 (E_RNA) where: Base-Base interactions energy: -19.509 where: short stacking energy: -19.509 Base-Backbone interact. energy: -0.003 local terms energy: -30.204753 where: bonds (distance) C4'-P energy: -8.650 bonds (distance) P-C4' energy: -7.334 flat angles C4'-P-C4' energy: -7.667 flat angles P-C4'-P energy: -4.584 tors. eta vs tors. theta energy: -1.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -110.984010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.984010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.984010 (E_RNA) where: Base-Base interactions energy: -62.259 where: short stacking energy: -34.548 Base-Backbone interact. energy: -0.858 local terms energy: -47.866242 where: bonds (distance) C4'-P energy: -8.694 bonds (distance) P-C4' energy: -10.413 flat angles C4'-P-C4' energy: -10.947 flat angles P-C4'-P energy: -6.110 tors. eta vs tors. theta energy: -11.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -97.311007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.311007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.311007 (E_RNA) where: Base-Base interactions energy: -56.645 where: short stacking energy: -25.523 Base-Backbone interact. energy: -1.018 local terms energy: -39.648035 where: bonds (distance) C4'-P energy: -8.459 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -10.019 flat angles P-C4'-P energy: -5.630 tors. eta vs tors. theta energy: -8.232 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: 197 Temperature: 1.000000 Total energy: -104.491180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.491180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.491180 (E_RNA) where: Base-Base interactions energy: -60.018 where: short stacking energy: -25.267 Base-Backbone interact. energy: -0.515 local terms energy: -43.957779 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -9.543 flat angles P-C4'-P energy: -3.854 tors. eta vs tors. theta energy: -10.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -98.286149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.286149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.286149 (E_RNA) where: Base-Base interactions energy: -58.135 where: short stacking energy: -31.334 Base-Backbone interact. energy: 0.064 local terms energy: -40.215218 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -7.539 flat angles C4'-P-C4' energy: -8.903 flat angles P-C4'-P energy: -6.902 tors. eta vs tors. theta energy: -7.556 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: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -65.295377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.295377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.295377 (E_RNA) where: Base-Base interactions energy: -28.144 where: short stacking energy: -27.834 Base-Backbone interact. energy: -0.001 local terms energy: -37.150619 where: bonds (distance) C4'-P energy: -9.482 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -7.196 flat angles P-C4'-P energy: -5.716 tors. eta vs tors. theta energy: -6.134 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: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -59.575893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.575893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.575893 (E_RNA) where: Base-Base interactions energy: -29.357 where: short stacking energy: -15.341 Base-Backbone interact. energy: 0.160 local terms energy: -30.378880 where: bonds (distance) C4'-P energy: -9.050 bonds (distance) P-C4' energy: -11.359 flat angles C4'-P-C4' energy: -9.205 flat angles P-C4'-P energy: -1.362 tors. eta vs tors. theta energy: 0.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -61.347807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.347807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.347807 (E_RNA) where: Base-Base interactions energy: -21.554 where: short stacking energy: -21.098 Base-Backbone interact. energy: -0.012 local terms energy: -39.781866 where: bonds (distance) C4'-P energy: -8.810 bonds (distance) P-C4' energy: -10.405 flat angles C4'-P-C4' energy: -9.405 flat angles P-C4'-P energy: -5.683 tors. eta vs tors. theta energy: -5.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -48.497627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.497627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.497627 (E_RNA) where: Base-Base interactions energy: -13.900 where: short stacking energy: -13.900 Base-Backbone interact. energy: -0.078 local terms energy: -34.519771 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -10.124 flat angles C4'-P-C4' energy: -7.421 flat angles P-C4'-P energy: -3.872 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: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -47.846887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.846887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.846887 (E_RNA) where: Base-Base interactions energy: -18.694 where: short stacking energy: -17.923 Base-Backbone interact. energy: -0.312 local terms energy: -28.841540 where: bonds (distance) C4'-P energy: -6.982 bonds (distance) P-C4' energy: -9.478 flat angles C4'-P-C4' energy: -7.578 flat angles P-C4'-P energy: -6.111 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: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -48.723327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.723327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.723327 (E_RNA) where: Base-Base interactions energy: -19.674 where: short stacking energy: -12.503 Base-Backbone interact. energy: 0.479 local terms energy: -29.528662 where: bonds (distance) C4'-P energy: -7.950 bonds (distance) P-C4' energy: -9.591 flat angles C4'-P-C4' energy: -9.351 flat angles P-C4'-P energy: -3.545 tors. eta vs tors. theta energy: 0.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -99.372333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.372333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.372333 (E_RNA) where: Base-Base interactions energy: -58.848 where: short stacking energy: -27.337 Base-Backbone interact. energy: -0.016 local terms energy: -40.508539 where: bonds (distance) C4'-P energy: -8.464 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -9.997 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -6.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -96.348007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.348007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.348007 (E_RNA) where: Base-Base interactions energy: -56.529 where: short stacking energy: -30.667 Base-Backbone interact. energy: -0.162 local terms energy: -39.657449 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -8.962 flat angles C4'-P-C4' energy: -10.630 flat angles P-C4'-P energy: -3.902 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: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -95.234946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.234946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.234946 (E_RNA) where: Base-Base interactions energy: -58.170 where: short stacking energy: -27.947 Base-Backbone interact. energy: -0.001 local terms energy: -37.063571 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -7.815 flat angles C4'-P-C4' energy: -10.054 flat angles P-C4'-P energy: -3.384 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: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -92.650745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.650745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.650745 (E_RNA) where: Base-Base interactions energy: -54.608 where: short stacking energy: -30.829 Base-Backbone interact. energy: -1.018 local terms energy: -37.024954 where: bonds (distance) C4'-P energy: -5.048 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -7.923 flat angles P-C4'-P energy: -5.073 tors. eta vs tors. theta energy: -7.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -61.336676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.336676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.336676 (E_RNA) where: Base-Base interactions energy: -27.231 where: short stacking energy: -27.231 Base-Backbone interact. energy: -0.042 local terms energy: -34.063948 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -9.613 flat angles C4'-P-C4' energy: -6.666 flat angles P-C4'-P energy: -3.480 tors. eta vs tors. theta energy: -7.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -61.221274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.221274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.221274 (E_RNA) where: Base-Base interactions energy: -26.575 where: short stacking energy: -26.566 Base-Backbone interact. energy: -0.124 local terms energy: -34.521945 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -7.000 flat angles C4'-P-C4' energy: -7.190 flat angles P-C4'-P energy: -4.120 tors. eta vs tors. theta energy: -6.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -53.646908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.646908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.646908 (E_RNA) where: Base-Base interactions energy: -18.895 where: short stacking energy: -18.895 Base-Backbone interact. energy: -0.001 local terms energy: -34.751257 where: bonds (distance) C4'-P energy: -5.718 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -10.439 flat angles P-C4'-P energy: -4.001 tors. eta vs tors. theta energy: -5.301 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: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -56.215789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.215789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.215789 (E_RNA) where: Base-Base interactions energy: -19.953 where: short stacking energy: -19.353 Base-Backbone interact. energy: -0.127 local terms energy: -36.135647 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -9.074 flat angles C4'-P-C4' energy: -8.522 flat angles P-C4'-P energy: -6.743 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: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -50.547278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.547278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.547278 (E_RNA) where: Base-Base interactions energy: -23.131 where: short stacking energy: -12.202 Base-Backbone interact. energy: -0.112 local terms energy: -27.304191 where: bonds (distance) C4'-P energy: -8.932 bonds (distance) P-C4' energy: -9.309 flat angles C4'-P-C4' energy: -6.137 flat angles P-C4'-P energy: -4.891 tors. eta vs tors. theta energy: 1.965 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: 198 Temperature: 1.350000 Total energy: -51.007292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.007292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.007292 (E_RNA) where: Base-Base interactions energy: -18.732 where: short stacking energy: -18.732 Base-Backbone interact. energy: -0.015 local terms energy: -32.260478 where: bonds (distance) C4'-P energy: -7.466 bonds (distance) P-C4' energy: -8.139 flat angles C4'-P-C4' energy: -9.397 flat angles P-C4'-P energy: -5.864 tors. eta vs tors. theta energy: -1.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -103.237187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.237187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.237187 (E_RNA) where: Base-Base interactions energy: -59.629 where: short stacking energy: -27.183 Base-Backbone interact. energy: -0.047 local terms energy: -43.560757 where: bonds (distance) C4'-P energy: -9.166 bonds (distance) P-C4' energy: -9.500 flat angles C4'-P-C4' energy: -10.477 flat angles P-C4'-P energy: -7.435 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: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -95.901819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.901819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.901819 (E_RNA) where: Base-Base interactions energy: -54.749 where: short stacking energy: -30.484 Base-Backbone interact. energy: -0.006 local terms energy: -41.147615 where: bonds (distance) C4'-P energy: -8.770 bonds (distance) P-C4' energy: -8.923 flat angles C4'-P-C4' energy: -9.039 flat angles P-C4'-P energy: -6.561 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: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -88.362205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.362205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.362205 (E_RNA) where: Base-Base interactions energy: -50.317 where: short stacking energy: -19.799 Base-Backbone interact. energy: -0.379 local terms energy: -37.666110 where: bonds (distance) C4'-P energy: -9.234 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -6.817 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -2.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -61.865946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.865946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.865946 (E_RNA) where: Base-Base interactions energy: -20.361 where: short stacking energy: -20.361 Base-Backbone interact. energy: -0.094 local terms energy: -41.410862 where: bonds (distance) C4'-P energy: -9.680 bonds (distance) P-C4' energy: -10.582 flat angles C4'-P-C4' energy: -8.061 flat angles P-C4'-P energy: -7.517 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: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -76.695793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.695793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.695793 (E_RNA) where: Base-Base interactions energy: -43.692 where: short stacking energy: -19.327 Base-Backbone interact. energy: -0.700 local terms energy: -32.303635 where: bonds (distance) C4'-P energy: -8.144 bonds (distance) P-C4' energy: -8.426 flat angles C4'-P-C4' energy: -4.450 flat angles P-C4'-P energy: -6.162 tors. eta vs tors. theta energy: -5.121 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: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -64.359750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.359750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.359750 (E_RNA) where: Base-Base interactions energy: -25.818 where: short stacking energy: -25.818 Base-Backbone interact. energy: -0.004 local terms energy: -38.537614 where: bonds (distance) C4'-P energy: -9.149 bonds (distance) P-C4' energy: -9.030 flat angles C4'-P-C4' energy: -7.806 flat angles P-C4'-P energy: -6.249 tors. eta vs tors. theta energy: -6.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -65.055150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.055150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.055150 (E_RNA) where: Base-Base interactions energy: -34.506 where: short stacking energy: -13.851 Base-Backbone interact. energy: -0.784 local terms energy: -29.764253 where: bonds (distance) C4'-P energy: -7.726 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -10.121 flat angles P-C4'-P energy: -1.194 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: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -57.193139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.193139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.193139 (E_RNA) where: Base-Base interactions energy: -19.247 where: short stacking energy: -19.247 Base-Backbone interact. energy: -0.016 local terms energy: -37.929928 where: bonds (distance) C4'-P energy: -7.710 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -6.232 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: -6.447 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: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -61.214743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.214743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.214743 (E_RNA) where: Base-Base interactions energy: -33.972 where: short stacking energy: -23.662 Base-Backbone interact. energy: -0.025 local terms energy: -27.216951 where: bonds (distance) C4'-P energy: -4.608 bonds (distance) P-C4' energy: -7.660 flat angles C4'-P-C4' energy: -6.849 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -1.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -47.094245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.094245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.094245 (E_RNA) where: Base-Base interactions energy: -17.727 where: short stacking energy: -17.727 Base-Backbone interact. energy: -0.111 local terms energy: -29.256030 where: bonds (distance) C4'-P energy: -6.778 bonds (distance) P-C4' energy: -7.009 flat angles C4'-P-C4' energy: -9.552 flat angles P-C4'-P energy: -3.419 tors. eta vs tors. theta energy: -2.498 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: 200 Temperature: 0.900000 Total energy: -105.357760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.357760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.357760 (E_RNA) where: Base-Base interactions energy: -64.144 where: short stacking energy: -33.816 Base-Backbone interact. energy: -0.006 local terms energy: -41.207905 where: bonds (distance) C4'-P energy: -6.878 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -7.944 flat angles P-C4'-P energy: -6.325 tors. eta vs tors. theta energy: -9.448 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: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -100.153278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.153278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.153278 (E_RNA) where: Base-Base interactions energy: -58.293 where: short stacking energy: -29.728 Base-Backbone interact. energy: -0.004 local terms energy: -41.855451 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -9.377 flat angles C4'-P-C4' energy: -7.302 flat angles P-C4'-P energy: -8.106 tors. eta vs tors. theta energy: -7.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -96.472949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.472949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.472949 (E_RNA) where: Base-Base interactions energy: -58.679 where: short stacking energy: -23.414 Base-Backbone interact. energy: -0.045 local terms energy: -37.749048 where: bonds (distance) C4'-P energy: -8.910 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -9.048 flat angles P-C4'-P energy: -4.646 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: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -68.539087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.539087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.539087 (E_RNA) where: Base-Base interactions energy: -31.973 where: short stacking energy: -31.973 Base-Backbone interact. energy: -0.011 local terms energy: -36.555290 where: bonds (distance) C4'-P energy: -7.461 bonds (distance) P-C4' energy: -10.380 flat angles C4'-P-C4' energy: -9.230 flat angles P-C4'-P energy: -3.051 tors. eta vs tors. theta energy: -6.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -71.770738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.770738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.770738 (E_RNA) where: Base-Base interactions energy: -26.568 where: short stacking energy: -25.695 Base-Backbone interact. energy: -0.000 local terms energy: -45.202214 where: bonds (distance) C4'-P energy: -9.457 bonds (distance) P-C4' energy: -9.278 flat angles C4'-P-C4' energy: -8.595 flat angles P-C4'-P energy: -6.614 tors. eta vs tors. theta energy: -11.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -61.138660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.138660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.138660 (E_RNA) where: Base-Base interactions energy: -28.584 where: short stacking energy: -28.584 Base-Backbone interact. energy: -0.002 local terms energy: -32.552378 where: bonds (distance) C4'-P energy: -5.561 bonds (distance) P-C4' energy: -8.138 flat angles C4'-P-C4' energy: -7.060 flat angles P-C4'-P energy: -5.199 tors. eta vs tors. theta energy: -6.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -58.603869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.603869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.603869 (E_RNA) where: Base-Base interactions energy: -23.155 where: short stacking energy: -23.155 Base-Backbone interact. energy: -0.023 local terms energy: -35.425299 where: bonds (distance) C4'-P energy: -7.966 bonds (distance) P-C4' energy: -10.361 flat angles C4'-P-C4' energy: -9.458 flat angles P-C4'-P energy: -3.845 tors. eta vs tors. theta energy: -3.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -56.732495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.732495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.732495 (E_RNA) where: Base-Base interactions energy: -22.154 where: short stacking energy: -19.684 Base-Backbone interact. energy: -0.775 local terms energy: -33.803656 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -6.305 flat angles C4'-P-C4' energy: -8.657 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -3.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -45.878365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.878365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.878365 (E_RNA) where: Base-Base interactions energy: -15.550 where: short stacking energy: -15.550 Base-Backbone interact. energy: -0.219 local terms energy: -30.109352 where: bonds (distance) C4'-P energy: -8.579 bonds (distance) P-C4' energy: -10.060 flat angles C4'-P-C4' energy: -7.598 flat angles P-C4'-P energy: -3.883 tors. eta vs tors. theta energy: 0.012 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: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -50.010763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.010763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.010763 (E_RNA) where: Base-Base interactions energy: -18.410 where: short stacking energy: -17.469 Base-Backbone interact. energy: -0.053 local terms energy: -31.547340 where: bonds (distance) C4'-P energy: -7.035 bonds (distance) P-C4' energy: -8.042 flat angles C4'-P-C4' energy: -6.907 flat angles P-C4'-P energy: -6.213 tors. eta vs tors. theta energy: -3.350 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: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -101.014288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.014288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.014288 (E_RNA) where: Base-Base interactions energy: -60.855 where: short stacking energy: -31.193 Base-Backbone interact. energy: 0.072 local terms energy: -40.231422 where: bonds (distance) C4'-P energy: -10.011 bonds (distance) P-C4' energy: -8.367 flat angles C4'-P-C4' energy: -8.204 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -7.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -104.368034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.368034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.368034 (E_RNA) where: Base-Base interactions energy: -62.626 where: short stacking energy: -35.204 Base-Backbone interact. energy: -0.003 local terms energy: -41.739137 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -7.181 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -4.947 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: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -83.145638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.145638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.145638 (E_RNA) where: Base-Base interactions energy: -50.368 where: short stacking energy: -13.854 Base-Backbone interact. energy: -0.121 local terms energy: -32.656791 where: bonds (distance) C4'-P energy: -10.794 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -9.836 flat angles P-C4'-P energy: -1.588 tors. eta vs tors. theta energy: -2.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -75.717214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.717214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.717214 (E_RNA) where: Base-Base interactions energy: -38.676 where: short stacking energy: -32.678 Base-Backbone interact. energy: -0.002 local terms energy: -37.038691 where: bonds (distance) C4'-P energy: -8.351 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -7.258 flat angles P-C4'-P energy: -5.279 tors. eta vs tors. theta energy: -7.483 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: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -54.359773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.359773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.359773 (E_RNA) where: Base-Base interactions energy: -20.675 where: short stacking energy: -16.056 Base-Backbone interact. energy: -0.004 local terms energy: -33.681441 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -9.113 flat angles P-C4'-P energy: -4.203 tors. eta vs tors. theta energy: -0.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -59.798205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.798205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.798205 (E_RNA) where: Base-Base interactions energy: -25.552 where: short stacking energy: -23.304 Base-Backbone interact. energy: 0.613 local terms energy: -34.859235 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -5.366 flat angles P-C4'-P energy: -3.006 tors. eta vs tors. theta energy: -5.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -53.469454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.469454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.469454 (E_RNA) where: Base-Base interactions energy: -22.248 where: short stacking energy: -22.248 Base-Backbone interact. energy: -0.001 local terms energy: -31.220710 where: bonds (distance) C4'-P energy: -8.526 bonds (distance) P-C4' energy: -4.328 flat angles C4'-P-C4' energy: -9.529 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -2.693 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: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -54.448444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.448444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.448444 (E_RNA) where: Base-Base interactions energy: -30.110 where: short stacking energy: -14.966 Base-Backbone interact. energy: -0.001 local terms energy: -24.337726 where: bonds (distance) C4'-P energy: -5.188 bonds (distance) P-C4' energy: -8.209 flat angles C4'-P-C4' energy: -3.331 flat angles P-C4'-P energy: -6.927 tors. eta vs tors. theta energy: -0.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -50.710694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.710694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.710694 (E_RNA) where: Base-Base interactions energy: -17.276 where: short stacking energy: -17.276 Base-Backbone interact. energy: -0.001 local terms energy: -33.434124 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -10.345 flat angles C4'-P-C4' energy: -3.511 flat angles P-C4'-P energy: -6.568 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: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -57.750752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.750752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.750752 (E_RNA) where: Base-Base interactions energy: -29.330 where: short stacking energy: -12.105 Base-Backbone interact. energy: -0.033 local terms energy: -28.387453 where: bonds (distance) C4'-P energy: -6.204 bonds (distance) P-C4' energy: -6.798 flat angles C4'-P-C4' energy: -8.589 flat angles P-C4'-P energy: -4.639 tors. eta vs tors. theta energy: -2.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -113.214493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.214493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.214493 (E_RNA) where: Base-Base interactions energy: -70.805 where: short stacking energy: -38.949 Base-Backbone interact. energy: -0.011 local terms energy: -42.398852 where: bonds (distance) C4'-P energy: -9.776 bonds (distance) P-C4' energy: -10.334 flat angles C4'-P-C4' energy: -9.085 flat angles P-C4'-P energy: -4.754 tors. eta vs tors. theta energy: -8.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -102.438125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.438125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.438125 (E_RNA) where: Base-Base interactions energy: -60.278 where: short stacking energy: -27.725 Base-Backbone interact. energy: -0.685 local terms energy: -41.474906 where: bonds (distance) C4'-P energy: -9.673 bonds (distance) P-C4' energy: -8.576 flat angles C4'-P-C4' energy: -8.379 flat angles P-C4'-P energy: -7.056 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: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -96.714827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.714827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.714827 (E_RNA) where: Base-Base interactions energy: -52.962 where: short stacking energy: -22.955 Base-Backbone interact. energy: -0.014 local terms energy: -43.738630 where: bonds (distance) C4'-P energy: -9.051 bonds (distance) P-C4' energy: -9.140 flat angles C4'-P-C4' energy: -9.578 flat angles P-C4'-P energy: -7.892 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: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -67.777623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.777623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.777623 (E_RNA) where: Base-Base interactions energy: -33.543 where: short stacking energy: -17.318 Base-Backbone interact. energy: -0.100 local terms energy: -34.134691 where: bonds (distance) C4'-P energy: -8.956 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -7.388 flat angles P-C4'-P energy: -4.052 tors. eta vs tors. theta energy: -4.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -71.802528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.802528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.802528 (E_RNA) where: Base-Base interactions energy: -36.113 where: short stacking energy: -26.739 Base-Backbone interact. energy: -0.499 local terms energy: -35.190719 where: bonds (distance) C4'-P energy: -8.053 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -5.976 flat angles P-C4'-P energy: -6.618 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: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -65.214263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.214263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.214263 (E_RNA) where: Base-Base interactions energy: -28.491 where: short stacking energy: -24.051 Base-Backbone interact. energy: -0.077 local terms energy: -36.645971 where: bonds (distance) C4'-P energy: -8.686 bonds (distance) P-C4' energy: -6.628 flat angles C4'-P-C4' energy: -8.971 flat angles P-C4'-P energy: -3.806 tors. eta vs tors. theta energy: -8.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -55.747488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.747488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.747488 (E_RNA) where: Base-Base interactions energy: -22.649 where: short stacking energy: -15.918 Base-Backbone interact. energy: -0.013 local terms energy: -33.085444 where: bonds (distance) C4'-P energy: -7.184 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -6.932 flat angles P-C4'-P energy: -3.291 tors. eta vs tors. theta energy: -5.002 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: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -53.589496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.589496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.589496 (E_RNA) where: Base-Base interactions energy: -22.316 where: short stacking energy: -15.989 Base-Backbone interact. energy: -0.102 local terms energy: -31.171698 where: bonds (distance) C4'-P energy: -7.950 bonds (distance) P-C4' energy: -9.435 flat angles C4'-P-C4' energy: -7.745 flat angles P-C4'-P energy: -3.985 tors. eta vs tors. theta energy: -2.056 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: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -55.577095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.577095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.577095 (E_RNA) where: Base-Base interactions energy: -19.327 where: short stacking energy: -19.327 Base-Backbone interact. energy: -0.006 local terms energy: -36.243921 where: bonds (distance) C4'-P energy: -8.338 bonds (distance) P-C4' energy: -9.767 flat angles C4'-P-C4' energy: -7.416 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -4.274 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: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -56.118142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.118142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.118142 (E_RNA) where: Base-Base interactions energy: -24.824 where: short stacking energy: -23.598 Base-Backbone interact. energy: -0.747 local terms energy: -30.546822 where: bonds (distance) C4'-P energy: -9.394 bonds (distance) P-C4' energy: -5.049 flat angles C4'-P-C4' energy: -7.434 flat angles P-C4'-P energy: -5.362 tors. eta vs tors. theta energy: -3.308 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: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -105.656255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.656255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.656255 (E_RNA) where: Base-Base interactions energy: -61.640 where: short stacking energy: -29.401 Base-Backbone interact. energy: -0.093 local terms energy: -43.922637 where: bonds (distance) C4'-P energy: -8.418 bonds (distance) P-C4' energy: -10.080 flat angles C4'-P-C4' energy: -8.454 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -10.246 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: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -102.927300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.927300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.927300 (E_RNA) where: Base-Base interactions energy: -58.720 where: short stacking energy: -35.275 Base-Backbone interact. energy: -0.036 local terms energy: -44.171082 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -10.567 flat angles C4'-P-C4' energy: -7.948 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -8.624 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: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -97.452213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.452213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.452213 (E_RNA) where: Base-Base interactions energy: -60.298 where: short stacking energy: -29.188 Base-Backbone interact. energy: -0.005 local terms energy: -37.149526 where: bonds (distance) C4'-P energy: -7.664 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -8.436 flat angles P-C4'-P energy: -5.263 tors. eta vs tors. theta energy: -5.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -64.573993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.573993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.573993 (E_RNA) where: Base-Base interactions energy: -30.373 where: short stacking energy: -21.517 Base-Backbone interact. energy: -0.125 local terms energy: -34.076456 where: bonds (distance) C4'-P energy: -7.284 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -9.824 flat angles P-C4'-P energy: -4.572 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: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -64.900271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.900271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.900271 (E_RNA) where: Base-Base interactions energy: -26.741 where: short stacking energy: -25.335 Base-Backbone interact. energy: -0.153 local terms energy: -38.006104 where: bonds (distance) C4'-P energy: -9.146 bonds (distance) P-C4' energy: -6.964 flat angles C4'-P-C4' energy: -9.970 flat angles P-C4'-P energy: -5.197 tors. eta vs tors. theta energy: -6.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -62.132472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.132472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.132472 (E_RNA) where: Base-Base interactions energy: -28.935 where: short stacking energy: -27.989 Base-Backbone interact. energy: 0.452 local terms energy: -33.649417 where: bonds (distance) C4'-P energy: -6.779 bonds (distance) P-C4' energy: -8.333 flat angles C4'-P-C4' energy: -6.497 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -5.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -49.270801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.270801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.270801 (E_RNA) where: Base-Base interactions energy: -18.363 where: short stacking energy: -17.739 Base-Backbone interact. energy: 0.270 local terms energy: -31.177157 where: bonds (distance) C4'-P energy: -6.733 bonds (distance) P-C4' energy: -8.483 flat angles C4'-P-C4' energy: -9.914 flat angles P-C4'-P energy: -5.834 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: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -51.853611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.853611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.853611 (E_RNA) where: Base-Base interactions energy: -21.613 where: short stacking energy: -21.613 Base-Backbone interact. energy: -0.006 local terms energy: -30.234096 where: bonds (distance) C4'-P energy: -8.472 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -8.573 flat angles P-C4'-P energy: -3.034 tors. eta vs tors. theta energy: -1.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -52.317060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.317060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.317060 (E_RNA) where: Base-Base interactions energy: -24.032 where: short stacking energy: -24.032 Base-Backbone interact. energy: -0.031 local terms energy: -28.254308 where: bonds (distance) C4'-P energy: -9.449 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -6.760 flat angles P-C4'-P energy: -2.797 tors. eta vs tors. theta energy: -1.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -46.505233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.505233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.505233 (E_RNA) where: Base-Base interactions energy: -15.919 where: short stacking energy: -15.919 Base-Backbone interact. energy: -0.590 local terms energy: -29.996097 where: bonds (distance) C4'-P energy: -6.957 bonds (distance) P-C4' energy: -9.408 flat angles C4'-P-C4' energy: -5.180 flat angles P-C4'-P energy: -7.233 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: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -103.137697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.137697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.137697 (E_RNA) where: Base-Base interactions energy: -61.347 where: short stacking energy: -32.308 Base-Backbone interact. energy: -0.041 local terms energy: -41.749572 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -9.395 flat angles C4'-P-C4' energy: -9.248 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -5.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -105.976318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.976318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.976318 (E_RNA) where: Base-Base interactions energy: -65.170 where: short stacking energy: -32.912 Base-Backbone interact. energy: -0.036 local terms energy: -40.770563 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -9.438 flat angles C4'-P-C4' energy: -7.379 flat angles P-C4'-P energy: -6.605 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: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -95.054846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.054846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.054846 (E_RNA) where: Base-Base interactions energy: -54.844 where: short stacking energy: -31.841 Base-Backbone interact. energy: -0.017 local terms energy: -40.193761 where: bonds (distance) C4'-P energy: -7.524 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -9.580 flat angles P-C4'-P energy: -6.256 tors. eta vs tors. theta energy: -8.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -69.645910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.645910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.645910 (E_RNA) where: Base-Base interactions energy: -33.771 where: short stacking energy: -22.750 Base-Backbone interact. energy: -0.006 local terms energy: -35.869596 where: bonds (distance) C4'-P energy: -8.798 bonds (distance) P-C4' energy: -7.662 flat angles C4'-P-C4' energy: -9.052 flat angles P-C4'-P energy: -7.359 tors. eta vs tors. theta energy: -2.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -66.260264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.260264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.260264 (E_RNA) where: Base-Base interactions energy: -26.149 where: short stacking energy: -25.373 Base-Backbone interact. energy: -0.494 local terms energy: -39.617256 where: bonds (distance) C4'-P energy: -8.766 bonds (distance) P-C4' energy: -8.273 flat angles C4'-P-C4' energy: -9.433 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -6.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -58.024730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.024730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.024730 (E_RNA) where: Base-Base interactions energy: -25.413 where: short stacking energy: -25.413 Base-Backbone interact. energy: -0.001 local terms energy: -32.610061 where: bonds (distance) C4'-P energy: -8.658 bonds (distance) P-C4' energy: -6.935 flat angles C4'-P-C4' energy: -9.476 flat angles P-C4'-P energy: -3.020 tors. eta vs tors. theta energy: -4.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -58.416680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.416680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.416680 (E_RNA) where: Base-Base interactions energy: -28.216 where: short stacking energy: -12.906 Base-Backbone interact. energy: -0.096 local terms energy: -30.105037 where: bonds (distance) C4'-P energy: -7.520 bonds (distance) P-C4' energy: -9.572 flat angles C4'-P-C4' energy: -7.950 flat angles P-C4'-P energy: -6.122 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: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -52.628492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.628492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.628492 (E_RNA) where: Base-Base interactions energy: -17.254 where: short stacking energy: -16.973 Base-Backbone interact. energy: -0.024 local terms energy: -35.350481 where: bonds (distance) C4'-P energy: -9.536 bonds (distance) P-C4' energy: -9.524 flat angles C4'-P-C4' energy: -7.409 flat angles P-C4'-P energy: -5.365 tors. eta vs tors. theta energy: -3.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -53.051643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.051643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.051643 (E_RNA) where: Base-Base interactions energy: -22.236 where: short stacking energy: -13.761 Base-Backbone interact. energy: -1.442 local terms energy: -29.373084 where: bonds (distance) C4'-P energy: -6.911 bonds (distance) P-C4' energy: -9.045 flat angles C4'-P-C4' energy: -7.568 flat angles P-C4'-P energy: -5.594 tors. eta vs tors. theta energy: -0.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -49.162517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.162517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.162517 (E_RNA) where: Base-Base interactions energy: -21.027 where: short stacking energy: -12.944 Base-Backbone interact. energy: -0.149 local terms energy: -27.986819 where: bonds (distance) C4'-P energy: -7.300 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -3.833 flat angles P-C4'-P energy: -3.888 tors. eta vs tors. theta energy: -2.540 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: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -110.869268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.869268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.869268 (E_RNA) where: Base-Base interactions energy: -66.501 where: short stacking energy: -35.799 Base-Backbone interact. energy: -0.001 local terms energy: -44.367434 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -9.478 flat angles C4'-P-C4' energy: -7.078 flat angles P-C4'-P energy: -6.425 tors. eta vs tors. theta energy: -11.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -100.364717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.364717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.364717 (E_RNA) where: Base-Base interactions energy: -60.276 where: short stacking energy: -30.588 Base-Backbone interact. energy: -0.617 local terms energy: -39.471987 where: bonds (distance) C4'-P energy: -8.323 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -6.283 flat angles P-C4'-P energy: -5.493 tors. eta vs tors. theta energy: -8.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -95.258246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.258246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.258246 (E_RNA) where: Base-Base interactions energy: -56.269 where: short stacking energy: -26.131 Base-Backbone interact. energy: -0.051 local terms energy: -38.938000 where: bonds (distance) C4'-P energy: -6.377 bonds (distance) P-C4' energy: -9.809 flat angles C4'-P-C4' energy: -8.695 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: -7.315 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: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -68.796351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.796351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.796351 (E_RNA) where: Base-Base interactions energy: -30.162 where: short stacking energy: -29.133 Base-Backbone interact. energy: -0.001 local terms energy: -38.633394 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -5.635 flat angles C4'-P-C4' energy: -7.633 flat angles P-C4'-P energy: -4.798 tors. eta vs tors. theta energy: -11.206 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: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -82.215562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.215562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.215562 (E_RNA) where: Base-Base interactions energy: -47.755 where: short stacking energy: -21.214 Base-Backbone interact. energy: -0.033 local terms energy: -34.428015 where: bonds (distance) C4'-P energy: -6.832 bonds (distance) P-C4' energy: -9.408 flat angles C4'-P-C4' energy: -9.132 flat angles P-C4'-P energy: -4.614 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: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -61.192569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.192569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.192569 (E_RNA) where: Base-Base interactions energy: -28.049 where: short stacking energy: -18.760 Base-Backbone interact. energy: -0.049 local terms energy: -33.095187 where: bonds (distance) C4'-P energy: -8.898 bonds (distance) P-C4' energy: -8.874 flat angles C4'-P-C4' energy: -8.685 flat angles P-C4'-P energy: -1.280 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: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -47.414173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.414173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.414173 (E_RNA) where: Base-Base interactions energy: -14.288 where: short stacking energy: -9.836 Base-Backbone interact. energy: -0.236 local terms energy: -32.890055 where: bonds (distance) C4'-P energy: -8.687 bonds (distance) P-C4' energy: -9.414 flat angles C4'-P-C4' energy: -7.862 flat angles P-C4'-P energy: -4.118 tors. eta vs tors. theta energy: -2.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -60.243810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.243810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.243810 (E_RNA) where: Base-Base interactions energy: -24.811 where: short stacking energy: -24.811 Base-Backbone interact. energy: -0.008 local terms energy: -35.424839 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -8.576 flat angles C4'-P-C4' energy: -6.372 flat angles P-C4'-P energy: -5.056 tors. eta vs tors. theta energy: -6.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -50.135937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.135937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.135937 (E_RNA) where: Base-Base interactions energy: -22.471 where: short stacking energy: -22.471 Base-Backbone interact. energy: -0.091 local terms energy: -27.573895 where: bonds (distance) C4'-P energy: -8.707 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -0.584 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: -2.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -45.843361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.843361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.843361 (E_RNA) where: Base-Base interactions energy: -17.692 where: short stacking energy: -17.692 Base-Backbone interact. energy: -0.041 local terms energy: -28.110051 where: bonds (distance) C4'-P energy: -6.898 bonds (distance) P-C4' energy: -8.460 flat angles C4'-P-C4' energy: -8.363 flat angles P-C4'-P energy: -2.467 tors. eta vs tors. theta energy: -1.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -106.901578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.901578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.901578 (E_RNA) where: Base-Base interactions energy: -63.570 where: short stacking energy: -36.436 Base-Backbone interact. energy: -0.006 local terms energy: -43.325441 where: bonds (distance) C4'-P energy: -9.399 bonds (distance) P-C4' energy: -8.501 flat angles C4'-P-C4' energy: -10.637 flat angles P-C4'-P energy: -6.620 tors. eta vs tors. theta energy: -8.169 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: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -107.153895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.153895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.153895 (E_RNA) where: Base-Base interactions energy: -67.330 where: short stacking energy: -35.358 Base-Backbone interact. energy: -1.015 local terms energy: -38.808573 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -7.678 flat angles C4'-P-C4' energy: -9.990 flat angles P-C4'-P energy: -3.904 tors. eta vs tors. theta energy: -8.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -65.678426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.678426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.678426 (E_RNA) where: Base-Base interactions energy: -29.823 where: short stacking energy: -26.525 Base-Backbone interact. energy: -0.088 local terms energy: -35.767268 where: bonds (distance) C4'-P energy: -5.147 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -9.349 flat angles P-C4'-P energy: -6.608 tors. eta vs tors. theta energy: -4.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -90.054621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.054621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.054621 (E_RNA) where: Base-Base interactions energy: -55.400 where: short stacking energy: -20.266 Base-Backbone interact. energy: -0.293 local terms energy: -34.361395 where: bonds (distance) C4'-P energy: -7.586 bonds (distance) P-C4' energy: -7.724 flat angles C4'-P-C4' energy: -7.746 flat angles P-C4'-P energy: -3.989 tors. eta vs tors. theta energy: -7.316 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: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -83.954719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.954719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.954719 (E_RNA) where: Base-Base interactions energy: -44.695 where: short stacking energy: -22.779 Base-Backbone interact. energy: -0.002 local terms energy: -39.258101 where: bonds (distance) C4'-P energy: -7.664 bonds (distance) P-C4' energy: -9.009 flat angles C4'-P-C4' energy: -9.983 flat angles P-C4'-P energy: -5.517 tors. eta vs tors. theta energy: -7.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -56.532867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.532867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.532867 (E_RNA) where: Base-Base interactions energy: -20.211 where: short stacking energy: -20.211 Base-Backbone interact. energy: -0.004 local terms energy: -36.317779 where: bonds (distance) C4'-P energy: -7.254 bonds (distance) P-C4' energy: -9.876 flat angles C4'-P-C4' energy: -7.634 flat angles P-C4'-P energy: -6.210 tors. eta vs tors. theta energy: -5.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -49.989387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.989387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.989387 (E_RNA) where: Base-Base interactions energy: -15.164 where: short stacking energy: -14.643 Base-Backbone interact. energy: -0.015 local terms energy: -34.810713 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -9.791 flat angles C4'-P-C4' energy: -4.689 flat angles P-C4'-P energy: -5.220 tors. eta vs tors. theta energy: -6.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -53.970002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.970002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.970002 (E_RNA) where: Base-Base interactions energy: -20.022 where: short stacking energy: -20.022 Base-Backbone interact. energy: 0.439 local terms energy: -34.387557 where: bonds (distance) C4'-P energy: -9.404 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -6.963 flat angles P-C4'-P energy: -6.206 tors. eta vs tors. theta energy: -0.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -59.663436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.663436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.663436 (E_RNA) where: Base-Base interactions energy: -24.473 where: short stacking energy: -18.971 Base-Backbone interact. energy: -0.033 local terms energy: -35.157167 where: bonds (distance) C4'-P energy: -6.521 bonds (distance) P-C4' energy: -8.128 flat angles C4'-P-C4' energy: -8.541 flat angles P-C4'-P energy: -4.996 tors. eta vs tors. theta energy: -6.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -51.652776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.652776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.652776 (E_RNA) where: Base-Base interactions energy: -13.847 where: short stacking energy: -13.099 Base-Backbone interact. energy: -0.003 local terms energy: -37.802730 where: bonds (distance) C4'-P energy: -8.935 bonds (distance) P-C4' energy: -8.693 flat angles C4'-P-C4' energy: -8.047 flat angles P-C4'-P energy: -6.120 tors. eta vs tors. theta energy: -6.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -110.621311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.621311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.621311 (E_RNA) where: Base-Base interactions energy: -68.868 where: short stacking energy: -37.988 Base-Backbone interact. energy: -0.003 local terms energy: -41.750994 where: bonds (distance) C4'-P energy: -6.836 bonds (distance) P-C4' energy: -8.948 flat angles C4'-P-C4' energy: -9.938 flat angles P-C4'-P energy: -6.126 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: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -102.309030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.309030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.309030 (E_RNA) where: Base-Base interactions energy: -59.723 where: short stacking energy: -29.652 Base-Backbone interact. energy: -0.306 local terms energy: -42.280020 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -8.453 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -9.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -75.777796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.777796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.777796 (E_RNA) where: Base-Base interactions energy: -35.805 where: short stacking energy: -23.227 Base-Backbone interact. energy: -0.083 local terms energy: -39.889495 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -9.960 flat angles C4'-P-C4' energy: -8.656 flat angles P-C4'-P energy: -4.945 tors. eta vs tors. theta energy: -5.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -94.280123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.280123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.280123 (E_RNA) where: Base-Base interactions energy: -67.037 where: short stacking energy: -31.130 Base-Backbone interact. energy: -0.042 local terms energy: -27.201013 where: bonds (distance) C4'-P energy: -5.507 bonds (distance) P-C4' energy: -6.743 flat angles C4'-P-C4' energy: -4.662 flat angles P-C4'-P energy: -1.676 tors. eta vs tors. theta energy: -8.612 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: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -89.410656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.410656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.410656 (E_RNA) where: Base-Base interactions energy: -50.090 where: short stacking energy: -23.189 Base-Backbone interact. energy: -0.307 local terms energy: -39.013329 where: bonds (distance) C4'-P energy: -6.974 bonds (distance) P-C4' energy: -9.277 flat angles C4'-P-C4' energy: -11.051 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -5.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -59.138370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.138370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.138370 (E_RNA) where: Base-Base interactions energy: -21.425 where: short stacking energy: -21.425 Base-Backbone interact. energy: -0.026 local terms energy: -37.686753 where: bonds (distance) C4'-P energy: -10.131 bonds (distance) P-C4' energy: -8.884 flat angles C4'-P-C4' energy: -7.665 flat angles P-C4'-P energy: -3.411 tors. eta vs tors. theta energy: -7.596 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: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -52.977866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.977866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.977866 (E_RNA) where: Base-Base interactions energy: -18.067 where: short stacking energy: -15.094 Base-Backbone interact. energy: -0.062 local terms energy: -34.848712 where: bonds (distance) C4'-P energy: -9.088 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -8.486 flat angles P-C4'-P energy: -5.579 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: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -65.709164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.709164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.709164 (E_RNA) where: Base-Base interactions energy: -31.041 where: short stacking energy: -17.632 Base-Backbone interact. energy: -0.081 local terms energy: -34.586778 where: bonds (distance) C4'-P energy: -3.925 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -9.291 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: -3.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -47.474458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.474458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.474458 (E_RNA) where: Base-Base interactions energy: -17.672 where: short stacking energy: -16.547 Base-Backbone interact. energy: -0.069 local terms energy: -29.732784 where: bonds (distance) C4'-P energy: -6.165 bonds (distance) P-C4' energy: -9.333 flat angles C4'-P-C4' energy: -6.419 flat angles P-C4'-P energy: -5.623 tors. eta vs tors. theta energy: -2.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -50.435855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.435855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.435855 (E_RNA) where: Base-Base interactions energy: -23.776 where: short stacking energy: -12.532 Base-Backbone interact. energy: -0.018 local terms energy: -26.642163 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -10.649 flat angles C4'-P-C4' energy: -4.409 flat angles P-C4'-P energy: -4.214 tors. eta vs tors. theta energy: 2.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -103.694428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.694428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.694428 (E_RNA) where: Base-Base interactions energy: -62.846 where: short stacking energy: -31.702 Base-Backbone interact. energy: -0.003 local terms energy: -40.845057 where: bonds (distance) C4'-P energy: -8.534 bonds (distance) P-C4' energy: -10.398 flat angles C4'-P-C4' energy: -9.785 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: -6.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -104.441712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.441712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.441712 (E_RNA) where: Base-Base interactions energy: -61.037 where: short stacking energy: -24.260 Base-Backbone interact. energy: -0.561 local terms energy: -42.843363 where: bonds (distance) C4'-P energy: -9.396 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -10.174 flat angles P-C4'-P energy: -6.003 tors. eta vs tors. theta energy: -6.615 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: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -95.442694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.442694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.442694 (E_RNA) where: Base-Base interactions energy: -60.157 where: short stacking energy: -19.369 Base-Backbone interact. energy: -0.242 local terms energy: -35.043347 where: bonds (distance) C4'-P energy: -8.671 bonds (distance) P-C4' energy: -7.837 flat angles C4'-P-C4' energy: -10.252 flat angles P-C4'-P energy: -6.191 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: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -67.081329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.081329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.081329 (E_RNA) where: Base-Base interactions energy: -27.775 where: short stacking energy: -18.579 Base-Backbone interact. energy: 0.774 local terms energy: -40.080803 where: bonds (distance) C4'-P energy: -8.451 bonds (distance) P-C4' energy: -10.666 flat angles C4'-P-C4' energy: -8.487 flat angles P-C4'-P energy: -7.324 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: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -102.377167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.377167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.377167 (E_RNA) where: Base-Base interactions energy: -60.185 where: short stacking energy: -29.612 Base-Backbone interact. energy: -0.085 local terms energy: -42.106961 where: bonds (distance) C4'-P energy: -9.966 bonds (distance) P-C4' energy: -8.026 flat angles C4'-P-C4' energy: -9.330 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: -9.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -57.414479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.414479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.414479 (E_RNA) where: Base-Base interactions energy: -25.834 where: short stacking energy: -25.834 Base-Backbone interact. energy: -0.010 local terms energy: -31.571158 where: bonds (distance) C4'-P energy: -8.583 bonds (distance) P-C4' energy: -8.690 flat angles C4'-P-C4' energy: -3.786 flat angles P-C4'-P energy: -5.557 tors. eta vs tors. theta energy: -4.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -57.759514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.759514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.759514 (E_RNA) where: Base-Base interactions energy: -24.789 where: short stacking energy: -24.789 Base-Backbone interact. energy: -0.007 local terms energy: -32.963550 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -7.509 flat angles C4'-P-C4' energy: -10.426 flat angles P-C4'-P energy: -1.013 tors. eta vs tors. theta energy: -3.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -60.754291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.754291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.754291 (E_RNA) where: Base-Base interactions energy: -25.468 where: short stacking energy: -23.925 Base-Backbone interact. energy: -0.001 local terms energy: -35.285829 where: bonds (distance) C4'-P energy: -8.145 bonds (distance) P-C4' energy: -9.803 flat angles C4'-P-C4' energy: -7.952 flat angles P-C4'-P energy: -6.418 tors. eta vs tors. theta energy: -2.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -55.368902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.368902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.368902 (E_RNA) where: Base-Base interactions energy: -22.468 where: short stacking energy: -22.104 Base-Backbone interact. energy: -0.000 local terms energy: -32.900431 where: bonds (distance) C4'-P energy: -7.150 bonds (distance) P-C4' energy: -10.665 flat angles C4'-P-C4' energy: -7.450 flat angles P-C4'-P energy: -2.646 tors. eta vs tors. theta energy: -4.989 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: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -47.274567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.274567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.274567 (E_RNA) where: Base-Base interactions energy: -20.048 where: short stacking energy: -20.048 Base-Backbone interact. energy: -0.015 local terms energy: -27.211884 where: bonds (distance) C4'-P energy: -7.991 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -7.386 flat angles P-C4'-P energy: -1.634 tors. eta vs tors. theta energy: 0.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -104.608690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.608690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.608690 (E_RNA) where: Base-Base interactions energy: -59.974 where: short stacking energy: -35.755 Base-Backbone interact. energy: -0.000 local terms energy: -44.634613 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -10.529 flat angles P-C4'-P energy: -7.452 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: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -108.078283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.078283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.078283 (E_RNA) where: Base-Base interactions energy: -65.657 where: short stacking energy: -35.941 Base-Backbone interact. energy: 0.857 local terms energy: -43.277727 where: bonds (distance) C4'-P energy: -7.606 bonds (distance) P-C4' energy: -9.037 flat angles C4'-P-C4' energy: -8.480 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -10.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -106.610720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.610720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.610720 (E_RNA) where: Base-Base interactions energy: -60.815 where: short stacking energy: -31.755 Base-Backbone interact. energy: -0.005 local terms energy: -45.790093 where: bonds (distance) C4'-P energy: -8.596 bonds (distance) P-C4' energy: -9.386 flat angles C4'-P-C4' energy: -10.299 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -10.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -90.378572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.378572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.378572 (E_RNA) where: Base-Base interactions energy: -50.527 where: short stacking energy: -26.138 Base-Backbone interact. energy: -0.042 local terms energy: -39.809176 where: bonds (distance) C4'-P energy: -7.561 bonds (distance) P-C4' energy: -10.116 flat angles C4'-P-C4' energy: -8.724 flat angles P-C4'-P energy: -6.600 tors. eta vs tors. theta energy: -6.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -75.696771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.696771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.696771 (E_RNA) where: Base-Base interactions energy: -44.258 where: short stacking energy: -26.803 Base-Backbone interact. energy: 0.387 local terms energy: -31.825260 where: bonds (distance) C4'-P energy: -7.557 bonds (distance) P-C4' energy: -8.733 flat angles C4'-P-C4' energy: -7.986 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -0.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -57.126419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.126419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.126419 (E_RNA) where: Base-Base interactions energy: -19.652 where: short stacking energy: -19.652 Base-Backbone interact. energy: -0.000 local terms energy: -37.473748 where: bonds (distance) C4'-P energy: -10.765 bonds (distance) P-C4' energy: -9.693 flat angles C4'-P-C4' energy: -7.601 flat angles P-C4'-P energy: -5.553 tors. eta vs tors. theta energy: -3.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -56.956589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.956589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.956589 (E_RNA) where: Base-Base interactions energy: -25.842 where: short stacking energy: -19.833 Base-Backbone interact. energy: -0.024 local terms energy: -31.090954 where: bonds (distance) C4'-P energy: -8.902 bonds (distance) P-C4' energy: -7.572 flat angles C4'-P-C4' energy: -5.170 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -1.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -59.302667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.302667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.302667 (E_RNA) where: Base-Base interactions energy: -26.247 where: short stacking energy: -24.195 Base-Backbone interact. energy: -0.450 local terms energy: -32.606254 where: bonds (distance) C4'-P energy: -7.748 bonds (distance) P-C4' energy: -8.273 flat angles C4'-P-C4' energy: -8.829 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -0.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -51.386017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.386017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.386017 (E_RNA) where: Base-Base interactions energy: -18.660 where: short stacking energy: -16.981 Base-Backbone interact. energy: -0.289 local terms energy: -32.437638 where: bonds (distance) C4'-P energy: -4.142 bonds (distance) P-C4' energy: -10.927 flat angles C4'-P-C4' energy: -9.400 flat angles P-C4'-P energy: -5.491 tors. eta vs tors. theta energy: -2.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -46.661166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.661166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.661166 (E_RNA) where: Base-Base interactions energy: -18.032 where: short stacking energy: -11.763 Base-Backbone interact. energy: -1.334 local terms energy: -27.295474 where: bonds (distance) C4'-P energy: -9.341 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -4.571 flat angles P-C4'-P energy: -1.849 tors. eta vs tors. theta energy: -2.189 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: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -103.220586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.220586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.220586 (E_RNA) where: Base-Base interactions energy: -65.515 where: short stacking energy: -32.185 Base-Backbone interact. energy: -0.143 local terms energy: -37.562295 where: bonds (distance) C4'-P energy: -8.061 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -8.409 flat angles P-C4'-P energy: -0.127 tors. eta vs tors. theta energy: -9.623 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: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -102.900828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.900828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.900828 (E_RNA) where: Base-Base interactions energy: -60.853 where: short stacking energy: -33.699 Base-Backbone interact. energy: -0.102 local terms energy: -41.945784 where: bonds (distance) C4'-P energy: -7.419 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -7.173 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -7.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -102.822532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.822532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.822532 (E_RNA) where: Base-Base interactions energy: -59.543 where: short stacking energy: -31.073 Base-Backbone interact. energy: -1.197 local terms energy: -42.081925 where: bonds (distance) C4'-P energy: -8.463 bonds (distance) P-C4' energy: -9.242 flat angles C4'-P-C4' energy: -8.256 flat angles P-C4'-P energy: -5.430 tors. eta vs tors. theta energy: -10.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -90.338615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.338615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.338615 (E_RNA) where: Base-Base interactions energy: -53.550 where: short stacking energy: -30.087 Base-Backbone interact. energy: -0.000 local terms energy: -36.788915 where: bonds (distance) C4'-P energy: -6.890 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -7.359 flat angles P-C4'-P energy: -6.360 tors. eta vs tors. theta energy: -6.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -63.267036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.267036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.267036 (E_RNA) where: Base-Base interactions energy: -35.018 where: short stacking energy: -25.320 Base-Backbone interact. energy: -0.115 local terms energy: -28.134120 where: bonds (distance) C4'-P energy: -3.967 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -5.573 flat angles P-C4'-P energy: -5.678 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: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -56.722768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.722768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.722768 (E_RNA) where: Base-Base interactions energy: -20.920 where: short stacking energy: -18.404 Base-Backbone interact. energy: -0.002 local terms energy: -35.801440 where: bonds (distance) C4'-P energy: -8.446 bonds (distance) P-C4' energy: -9.718 flat angles C4'-P-C4' energy: -9.581 flat angles P-C4'-P energy: -3.760 tors. eta vs tors. theta energy: -4.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -57.460289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.460289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.460289 (E_RNA) where: Base-Base interactions energy: -21.871 where: short stacking energy: -21.871 Base-Backbone interact. energy: -0.078 local terms energy: -35.511289 where: bonds (distance) C4'-P energy: -8.355 bonds (distance) P-C4' energy: -7.576 flat angles C4'-P-C4' energy: -9.467 flat angles P-C4'-P energy: -6.521 tors. eta vs tors. theta energy: -3.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -52.850194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.850194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.850194 (E_RNA) where: Base-Base interactions energy: -20.158 where: short stacking energy: -19.071 Base-Backbone interact. energy: -0.103 local terms energy: -32.589326 where: bonds (distance) C4'-P energy: -8.464 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -5.804 flat angles P-C4'-P energy: -1.998 tors. eta vs tors. theta energy: -6.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -50.514035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.514035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.514035 (E_RNA) where: Base-Base interactions energy: -21.027 where: short stacking energy: -21.027 Base-Backbone interact. energy: 0.075 local terms energy: -29.561534 where: bonds (distance) C4'-P energy: -5.420 bonds (distance) P-C4' energy: -8.812 flat angles C4'-P-C4' energy: -7.083 flat angles P-C4'-P energy: -3.233 tors. eta vs tors. theta energy: -5.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -47.615956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.615956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.615956 (E_RNA) where: Base-Base interactions energy: -16.078 where: short stacking energy: -9.659 Base-Backbone interact. energy: -0.314 local terms energy: -31.223967 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -4.806 flat angles P-C4'-P energy: -6.594 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: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -106.687371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.687371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.687371 (E_RNA) where: Base-Base interactions energy: -61.636 where: short stacking energy: -33.620 Base-Backbone interact. energy: -0.260 local terms energy: -44.791289 where: bonds (distance) C4'-P energy: -8.090 bonds (distance) P-C4' energy: -10.302 flat angles C4'-P-C4' energy: -9.018 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -9.578 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: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -106.948602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.948602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.948602 (E_RNA) where: Base-Base interactions energy: -61.432 where: short stacking energy: -36.645 Base-Backbone interact. energy: -0.010 local terms energy: -45.506199 where: bonds (distance) C4'-P energy: -10.322 bonds (distance) P-C4' energy: -9.245 flat angles C4'-P-C4' energy: -8.529 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -10.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -95.898185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.898185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.898185 (E_RNA) where: Base-Base interactions energy: -53.680 where: short stacking energy: -24.020 Base-Backbone interact. energy: -0.575 local terms energy: -41.643606 where: bonds (distance) C4'-P energy: -9.671 bonds (distance) P-C4' energy: -11.377 flat angles C4'-P-C4' energy: -8.909 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -3.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -89.384210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.384210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.384210 (E_RNA) where: Base-Base interactions energy: -56.046 where: short stacking energy: -28.212 Base-Backbone interact. energy: -0.092 local terms energy: -33.246058 where: bonds (distance) C4'-P energy: -8.616 bonds (distance) P-C4' energy: -6.034 flat angles C4'-P-C4' energy: -7.505 flat angles P-C4'-P energy: -5.230 tors. eta vs tors. theta energy: -5.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -57.954330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.954330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.954330 (E_RNA) where: Base-Base interactions energy: -24.405 where: short stacking energy: -23.348 Base-Backbone interact. energy: -0.318 local terms energy: -33.231032 where: bonds (distance) C4'-P energy: -8.658 bonds (distance) P-C4' energy: -7.047 flat angles C4'-P-C4' energy: -8.311 flat angles P-C4'-P energy: -7.940 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: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -60.149613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.149613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.149613 (E_RNA) where: Base-Base interactions energy: -30.093 where: short stacking energy: -23.435 Base-Backbone interact. energy: -0.016 local terms energy: -30.039828 where: bonds (distance) C4'-P energy: -4.994 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -6.824 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: -3.744 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: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -58.116504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.116504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.116504 (E_RNA) where: Base-Base interactions energy: -22.174 where: short stacking energy: -19.037 Base-Backbone interact. energy: -0.083 local terms energy: -35.859537 where: bonds (distance) C4'-P energy: -6.199 bonds (distance) P-C4' energy: -9.312 flat angles C4'-P-C4' energy: -9.208 flat angles P-C4'-P energy: -6.235 tors. eta vs tors. theta energy: -4.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -51.801320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.801320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.801320 (E_RNA) where: Base-Base interactions energy: -16.686 where: short stacking energy: -11.610 Base-Backbone interact. energy: -0.130 local terms energy: -34.985397 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -9.144 flat angles C4'-P-C4' energy: -6.177 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -2.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -46.956428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.956428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.956428 (E_RNA) where: Base-Base interactions energy: -20.595 where: short stacking energy: -14.546 Base-Backbone interact. energy: -0.074 local terms energy: -26.287941 where: bonds (distance) C4'-P energy: -6.290 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -6.593 flat angles P-C4'-P energy: -3.707 tors. eta vs tors. theta energy: -1.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -50.011954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.011954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.011954 (E_RNA) where: Base-Base interactions energy: -20.727 where: short stacking energy: -20.727 Base-Backbone interact. energy: -0.013 local terms energy: -29.271361 where: bonds (distance) C4'-P energy: -5.594 bonds (distance) P-C4' energy: -6.466 flat angles C4'-P-C4' energy: -8.590 flat angles P-C4'-P energy: -4.560 tors. eta vs tors. theta energy: -4.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -95.855288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.855288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.855288 (E_RNA) where: Base-Base interactions energy: -52.032 where: short stacking energy: -22.850 Base-Backbone interact. energy: -0.003 local terms energy: -43.820064 where: bonds (distance) C4'-P energy: -9.895 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -7.461 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -8.614 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: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -109.281954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.281954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.281954 (E_RNA) where: Base-Base interactions energy: -65.728 where: short stacking energy: -31.858 Base-Backbone interact. energy: -0.085 local terms energy: -43.468695 where: bonds (distance) C4'-P energy: -8.616 bonds (distance) P-C4' energy: -9.606 flat angles C4'-P-C4' energy: -8.905 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -8.296 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: 212 Temperature: 1.000000 Total energy: -99.801543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.801543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.801543 (E_RNA) where: Base-Base interactions energy: -57.965 where: short stacking energy: -29.943 Base-Backbone interact. energy: -0.015 local terms energy: -41.822340 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -8.890 flat angles C4'-P-C4' energy: -5.915 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -10.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -68.427696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.427696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.427696 (E_RNA) where: Base-Base interactions energy: -32.472 where: short stacking energy: -20.375 Base-Backbone interact. energy: -1.052 local terms energy: -34.903168 where: bonds (distance) C4'-P energy: -5.768 bonds (distance) P-C4' energy: -10.619 flat angles C4'-P-C4' energy: -9.454 flat angles P-C4'-P energy: -6.005 tors. eta vs tors. theta energy: -3.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -89.574209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.574209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.574209 (E_RNA) where: Base-Base interactions energy: -68.493 where: short stacking energy: -18.617 Base-Backbone interact. energy: -0.010 local terms energy: -21.071183 where: bonds (distance) C4'-P energy: -6.715 bonds (distance) P-C4' energy: -6.609 flat angles C4'-P-C4' energy: -6.727 flat angles P-C4'-P energy: -0.474 tors. eta vs tors. theta energy: -0.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -62.435591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.435591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.435591 (E_RNA) where: Base-Base interactions energy: -28.901 where: short stacking energy: -28.901 Base-Backbone interact. energy: -0.066 local terms energy: -33.469236 where: bonds (distance) C4'-P energy: -10.098 bonds (distance) P-C4' energy: -5.718 flat angles C4'-P-C4' energy: -8.229 flat angles P-C4'-P energy: -4.498 tors. eta vs tors. theta energy: -4.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -66.456138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.456138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.456138 (E_RNA) where: Base-Base interactions energy: -34.139 where: short stacking energy: -20.607 Base-Backbone interact. energy: -0.200 local terms energy: -32.117578 where: bonds (distance) C4'-P energy: -7.011 bonds (distance) P-C4' energy: -10.053 flat angles C4'-P-C4' energy: -8.895 flat angles P-C4'-P energy: -3.630 tors. eta vs tors. theta energy: -2.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -58.697592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.697592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.697592 (E_RNA) where: Base-Base interactions energy: -22.758 where: short stacking energy: -11.870 Base-Backbone interact. energy: -0.112 local terms energy: -35.827937 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -9.432 flat angles C4'-P-C4' energy: -9.171 flat angles P-C4'-P energy: -2.317 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: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -49.490945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.490945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.490945 (E_RNA) where: Base-Base interactions energy: -22.701 where: short stacking energy: -11.802 Base-Backbone interact. energy: -0.102 local terms energy: -26.687495 where: bonds (distance) C4'-P energy: -6.918 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -5.641 flat angles P-C4'-P energy: -3.882 tors. eta vs tors. theta energy: -0.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -46.285608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.285608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.285608 (E_RNA) where: Base-Base interactions energy: -13.087 where: short stacking energy: -13.087 Base-Backbone interact. energy: -0.098 local terms energy: -33.101092 where: bonds (distance) C4'-P energy: -8.269 bonds (distance) P-C4' energy: -9.376 flat angles C4'-P-C4' energy: -8.654 flat angles P-C4'-P energy: -2.518 tors. eta vs tors. theta energy: -4.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -95.916337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.916337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.916337 (E_RNA) where: Base-Base interactions energy: -53.894 where: short stacking energy: -25.432 Base-Backbone interact. energy: -0.067 local terms energy: -41.955776 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -8.094 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -5.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -100.582982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.582982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.582982 (E_RNA) where: Base-Base interactions energy: -57.698 where: short stacking energy: -28.389 Base-Backbone interact. energy: -0.001 local terms energy: -42.883949 where: bonds (distance) C4'-P energy: -7.532 bonds (distance) P-C4' energy: -9.379 flat angles C4'-P-C4' energy: -10.203 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -7.525 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: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -98.040234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.040234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.040234 (E_RNA) where: Base-Base interactions energy: -61.508 where: short stacking energy: -29.359 Base-Backbone interact. energy: -0.015 local terms energy: -36.517505 where: bonds (distance) C4'-P energy: -8.244 bonds (distance) P-C4' energy: -8.218 flat angles C4'-P-C4' energy: -4.531 flat angles P-C4'-P energy: -5.848 tors. eta vs tors. theta energy: -9.677 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: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -81.043578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.043578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.043578 (E_RNA) where: Base-Base interactions energy: -52.421 where: short stacking energy: -16.415 Base-Backbone interact. energy: -0.050 local terms energy: -28.572705 where: bonds (distance) C4'-P energy: -8.239 bonds (distance) P-C4' energy: -6.408 flat angles C4'-P-C4' energy: -7.720 flat angles P-C4'-P energy: -3.064 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: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -76.497401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.497401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.497401 (E_RNA) where: Base-Base interactions energy: -41.407 where: short stacking energy: -30.201 Base-Backbone interact. energy: -0.003 local terms energy: -35.087340 where: bonds (distance) C4'-P energy: -9.033 bonds (distance) P-C4' energy: -10.320 flat angles C4'-P-C4' energy: -4.057 flat angles P-C4'-P energy: -3.177 tors. eta vs tors. theta energy: -8.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -55.920637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.920637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.920637 (E_RNA) where: Base-Base interactions energy: -24.741 where: short stacking energy: -16.166 Base-Backbone interact. energy: -0.038 local terms energy: -31.142213 where: bonds (distance) C4'-P energy: -7.134 bonds (distance) P-C4' energy: -8.999 flat angles C4'-P-C4' energy: -8.927 flat angles P-C4'-P energy: -3.437 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: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -81.177584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.177584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.177584 (E_RNA) where: Base-Base interactions energy: -43.537 where: short stacking energy: -26.405 Base-Backbone interact. energy: -0.093 local terms energy: -37.547582 where: bonds (distance) C4'-P energy: -7.345 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -7.705 flat angles P-C4'-P energy: -7.043 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: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -50.402190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.402190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.402190 (E_RNA) where: Base-Base interactions energy: -19.171 where: short stacking energy: -10.837 Base-Backbone interact. energy: -0.137 local terms energy: -31.094257 where: bonds (distance) C4'-P energy: -5.118 bonds (distance) P-C4' energy: -9.531 flat angles C4'-P-C4' energy: -8.642 flat angles P-C4'-P energy: -4.116 tors. eta vs tors. theta energy: -3.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -52.707416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.707416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.707416 (E_RNA) where: Base-Base interactions energy: -25.819 where: short stacking energy: -13.896 Base-Backbone interact. energy: 0.442 local terms energy: -27.329618 where: bonds (distance) C4'-P energy: -7.328 bonds (distance) P-C4' energy: -9.904 flat angles C4'-P-C4' energy: -7.122 flat angles P-C4'-P energy: -4.754 tors. eta vs tors. theta energy: 1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -50.419798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.419798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.419798 (E_RNA) where: Base-Base interactions energy: -26.362 where: short stacking energy: -21.733 Base-Backbone interact. energy: -0.351 local terms energy: -23.706627 where: bonds (distance) C4'-P energy: -4.583 bonds (distance) P-C4' energy: -6.442 flat angles C4'-P-C4' energy: -3.590 flat angles P-C4'-P energy: -5.710 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: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -109.624798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.624798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.624798 (E_RNA) where: Base-Base interactions energy: -69.154 where: short stacking energy: -34.396 Base-Backbone interact. energy: -0.007 local terms energy: -40.463695 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -9.072 flat angles C4'-P-C4' energy: -7.762 flat angles P-C4'-P energy: -5.038 tors. eta vs tors. theta energy: -8.840 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: 214 Temperature: 0.950000 Total energy: -101.589178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.589178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.589178 (E_RNA) where: Base-Base interactions energy: -62.359 where: short stacking energy: -31.291 Base-Backbone interact. energy: -0.003 local terms energy: -39.228052 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -7.833 flat angles C4'-P-C4' energy: -9.247 flat angles P-C4'-P energy: -7.117 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: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -100.442606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.442606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.442606 (E_RNA) where: Base-Base interactions energy: -57.455 where: short stacking energy: -32.372 Base-Backbone interact. energy: -0.042 local terms energy: -42.946362 where: bonds (distance) C4'-P energy: -8.161 bonds (distance) P-C4' energy: -8.100 flat angles C4'-P-C4' energy: -8.312 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -11.512 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: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -70.015875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.015875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.015875 (E_RNA) where: Base-Base interactions energy: -28.361 where: short stacking energy: -23.897 Base-Backbone interact. energy: -0.132 local terms energy: -41.522105 where: bonds (distance) C4'-P energy: -9.646 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -7.857 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -7.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -71.118467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.118467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.118467 (E_RNA) where: Base-Base interactions energy: -37.502 where: short stacking energy: -20.424 Base-Backbone interact. energy: -0.013 local terms energy: -33.603013 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -9.939 flat angles C4'-P-C4' energy: -6.242 flat angles P-C4'-P energy: -3.774 tors. eta vs tors. theta energy: -4.349 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: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -60.550007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.550007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.550007 (E_RNA) where: Base-Base interactions energy: -28.176 where: short stacking energy: -25.452 Base-Backbone interact. energy: -0.004 local terms energy: -32.370087 where: bonds (distance) C4'-P energy: -7.180 bonds (distance) P-C4' energy: -8.787 flat angles C4'-P-C4' energy: -7.609 flat angles P-C4'-P energy: -4.122 tors. eta vs tors. theta energy: -4.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -70.735440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.735440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.735440 (E_RNA) where: Base-Base interactions energy: -46.696 where: short stacking energy: -24.805 Base-Backbone interact. energy: -0.049 local terms energy: -23.990139 where: bonds (distance) C4'-P energy: -7.014 bonds (distance) P-C4' energy: -5.488 flat angles C4'-P-C4' energy: -9.422 flat angles P-C4'-P energy: 0.939 tors. eta vs tors. theta energy: -3.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -51.503980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.503980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.503980 (E_RNA) where: Base-Base interactions energy: -20.748 where: short stacking energy: -20.748 Base-Backbone interact. energy: -0.007 local terms energy: -30.749027 where: bonds (distance) C4'-P energy: -7.520 bonds (distance) P-C4' energy: -6.576 flat angles C4'-P-C4' energy: -8.991 flat angles P-C4'-P energy: -3.853 tors. eta vs tors. theta energy: -3.809 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: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -63.731901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.731901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.731901 (E_RNA) where: Base-Base interactions energy: -34.826 where: short stacking energy: -28.775 Base-Backbone interact. energy: 0.775 local terms energy: -29.680877 where: bonds (distance) C4'-P energy: -7.515 bonds (distance) P-C4' energy: -5.728 flat angles C4'-P-C4' energy: -7.934 flat angles P-C4'-P energy: -3.621 tors. eta vs tors. theta energy: -4.882 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: 214 Temperature: 1.350000 Total energy: -62.204660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.204660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.204660 (E_RNA) where: Base-Base interactions energy: -35.169 where: short stacking energy: -27.878 Base-Backbone interact. energy: -0.020 local terms energy: -27.014871 where: bonds (distance) C4'-P energy: -4.969 bonds (distance) P-C4' energy: -7.815 flat angles C4'-P-C4' energy: -8.503 flat angles P-C4'-P energy: -2.322 tors. eta vs tors. theta energy: -3.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -106.354801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.354801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.354801 (E_RNA) where: Base-Base interactions energy: -62.218 where: short stacking energy: -34.425 Base-Backbone interact. energy: -0.022 local terms energy: -44.114520 where: bonds (distance) C4'-P energy: -9.795 bonds (distance) P-C4' energy: -10.158 flat angles C4'-P-C4' energy: -9.276 flat angles P-C4'-P energy: -5.288 tors. eta vs tors. theta energy: -9.597 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: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -99.527965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.527965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.527965 (E_RNA) where: Base-Base interactions energy: -61.114 where: short stacking energy: -32.123 Base-Backbone interact. energy: -0.002 local terms energy: -38.411466 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -4.539 flat angles P-C4'-P energy: -5.918 tors. eta vs tors. theta energy: -8.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -96.224837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.224837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.224837 (E_RNA) where: Base-Base interactions energy: -57.579 where: short stacking energy: -30.660 Base-Backbone interact. energy: -0.959 local terms energy: -37.687594 where: bonds (distance) C4'-P energy: -9.138 bonds (distance) P-C4' energy: -9.749 flat angles C4'-P-C4' energy: -4.549 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -5.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -59.688262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.688262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.688262 (E_RNA) where: Base-Base interactions energy: -29.108 where: short stacking energy: -15.097 Base-Backbone interact. energy: -0.107 local terms energy: -30.473220 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -9.789 flat angles P-C4'-P energy: -3.414 tors. eta vs tors. theta energy: 3.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -63.745832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.745832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.745832 (E_RNA) where: Base-Base interactions energy: -27.435 where: short stacking energy: -21.816 Base-Backbone interact. energy: 1.509 local terms energy: -37.819794 where: bonds (distance) C4'-P energy: -8.037 bonds (distance) P-C4' energy: -8.375 flat angles C4'-P-C4' energy: -9.599 flat angles P-C4'-P energy: -5.042 tors. eta vs tors. theta energy: -6.766 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: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -83.667974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.667974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.667974 (E_RNA) where: Base-Base interactions energy: -45.079 where: short stacking energy: -18.716 Base-Backbone interact. energy: -0.793 local terms energy: -37.796189 where: bonds (distance) C4'-P energy: -5.507 bonds (distance) P-C4' energy: -7.778 flat angles C4'-P-C4' energy: -9.519 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -53.023088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.023088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.023088 (E_RNA) where: Base-Base interactions energy: -23.434 where: short stacking energy: -19.393 Base-Backbone interact. energy: -0.177 local terms energy: -29.411377 where: bonds (distance) C4'-P energy: -5.553 bonds (distance) P-C4' energy: -7.062 flat angles C4'-P-C4' energy: -7.742 flat angles P-C4'-P energy: -5.088 tors. eta vs tors. theta energy: -3.967 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: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -53.009323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.009323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.009323 (E_RNA) where: Base-Base interactions energy: -22.010 where: short stacking energy: -21.160 Base-Backbone interact. energy: 0.263 local terms energy: -31.263070 where: bonds (distance) C4'-P energy: -8.446 bonds (distance) P-C4' energy: -5.061 flat angles C4'-P-C4' energy: -7.458 flat angles P-C4'-P energy: -4.082 tors. eta vs tors. theta energy: -6.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -52.835635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.835635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.835635 (E_RNA) where: Base-Base interactions energy: -19.321 where: short stacking energy: -19.321 Base-Backbone interact. energy: -0.018 local terms energy: -33.496414 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -5.247 flat angles C4'-P-C4' energy: -11.023 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: -1.164 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: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -52.458724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.458724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.458724 (E_RNA) where: Base-Base interactions energy: -19.721 where: short stacking energy: -19.721 Base-Backbone interact. energy: -0.150 local terms energy: -32.587561 where: bonds (distance) C4'-P energy: -7.346 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -6.651 flat angles P-C4'-P energy: -5.665 tors. eta vs tors. theta energy: -1.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -103.052280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.052280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.052280 (E_RNA) where: Base-Base interactions energy: -60.857 where: short stacking energy: -33.190 Base-Backbone interact. energy: -0.001 local terms energy: -42.194477 where: bonds (distance) C4'-P energy: -8.082 bonds (distance) P-C4' energy: -8.199 flat angles C4'-P-C4' energy: -9.247 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -9.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -93.439381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.439381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.439381 (E_RNA) where: Base-Base interactions energy: -54.719 where: short stacking energy: -26.700 Base-Backbone interact. energy: -0.007 local terms energy: -38.713668 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -10.035 flat angles C4'-P-C4' energy: -7.624 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -3.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -91.367489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.367489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.367489 (E_RNA) where: Base-Base interactions energy: -57.329 where: short stacking energy: -29.686 Base-Backbone interact. energy: -0.063 local terms energy: -33.975749 where: bonds (distance) C4'-P energy: -6.327 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -7.350 flat angles P-C4'-P energy: -5.911 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: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -74.582172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.582172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.582172 (E_RNA) where: Base-Base interactions energy: -42.898 where: short stacking energy: -24.537 Base-Backbone interact. energy: -0.020 local terms energy: -31.664292 where: bonds (distance) C4'-P energy: -5.436 bonds (distance) P-C4' energy: -10.687 flat angles C4'-P-C4' energy: -7.376 flat angles P-C4'-P energy: -6.005 tors. eta vs tors. theta energy: -2.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -76.062947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.062947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.062947 (E_RNA) where: Base-Base interactions energy: -38.519 where: short stacking energy: -22.180 Base-Backbone interact. energy: -0.001 local terms energy: -37.542507 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -9.383 flat angles C4'-P-C4' energy: -4.473 flat angles P-C4'-P energy: -5.337 tors. eta vs tors. theta energy: -8.482 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: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -69.585721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.585721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.585721 (E_RNA) where: Base-Base interactions energy: -35.937 where: short stacking energy: -25.529 Base-Backbone interact. energy: -0.004 local terms energy: -33.645224 where: bonds (distance) C4'-P energy: -8.087 bonds (distance) P-C4' energy: -7.312 flat angles C4'-P-C4' energy: -6.812 flat angles P-C4'-P energy: -6.097 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -53.398977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.398977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.398977 (E_RNA) where: Base-Base interactions energy: -18.737 where: short stacking energy: -18.737 Base-Backbone interact. energy: -0.010 local terms energy: -34.652146 where: bonds (distance) C4'-P energy: -9.105 bonds (distance) P-C4' energy: -8.528 flat angles C4'-P-C4' energy: -7.925 flat angles P-C4'-P energy: -4.722 tors. eta vs tors. theta energy: -4.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -49.557514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.557514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.557514 (E_RNA) where: Base-Base interactions energy: -15.192 where: short stacking energy: -15.192 Base-Backbone interact. energy: -0.069 local terms energy: -34.296669 where: bonds (distance) C4'-P energy: -7.640 bonds (distance) P-C4' energy: -9.157 flat angles C4'-P-C4' energy: -7.140 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -2.862 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: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -45.288243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.288243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.288243 (E_RNA) where: Base-Base interactions energy: -12.152 where: short stacking energy: -12.152 Base-Backbone interact. energy: -0.123 local terms energy: -33.013094 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -6.980 flat angles P-C4'-P energy: -8.609 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: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -56.095212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.095212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.095212 (E_RNA) where: Base-Base interactions energy: -21.212 where: short stacking energy: -19.270 Base-Backbone interact. energy: -0.097 local terms energy: -34.786042 where: bonds (distance) C4'-P energy: -9.209 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -7.219 flat angles P-C4'-P energy: -4.492 tors. eta vs tors. theta energy: -4.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -106.419937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.419937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.419937 (E_RNA) where: Base-Base interactions energy: -65.989 where: short stacking energy: -31.409 Base-Backbone interact. energy: -0.173 local terms energy: -40.258048 where: bonds (distance) C4'-P energy: -8.856 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -6.165 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: -7.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -102.334723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.334723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.334723 (E_RNA) where: Base-Base interactions energy: -59.095 where: short stacking energy: -29.198 Base-Backbone interact. energy: -0.009 local terms energy: -43.230828 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -7.684 flat angles C4'-P-C4' energy: -9.555 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -8.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -90.213947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.213947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.213947 (E_RNA) where: Base-Base interactions energy: -52.433 where: short stacking energy: -21.512 Base-Backbone interact. energy: -0.067 local terms energy: -37.713852 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -10.218 flat angles C4'-P-C4' energy: -10.399 flat angles P-C4'-P energy: -4.177 tors. eta vs tors. theta energy: -2.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -64.073027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.073027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.073027 (E_RNA) where: Base-Base interactions energy: -25.321 where: short stacking energy: -24.034 Base-Backbone interact. energy: -0.001 local terms energy: -38.751903 where: bonds (distance) C4'-P energy: -7.374 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -7.785 flat angles P-C4'-P energy: -6.328 tors. eta vs tors. theta energy: -6.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -60.051848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.051848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.051848 (E_RNA) where: Base-Base interactions energy: -29.694 where: short stacking energy: -17.821 Base-Backbone interact. energy: -0.014 local terms energy: -30.343798 where: bonds (distance) C4'-P energy: -7.543 bonds (distance) P-C4' energy: -7.227 flat angles C4'-P-C4' energy: -4.447 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -3.527 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: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -79.778860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.778860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.778860 (E_RNA) where: Base-Base interactions energy: -42.253 where: short stacking energy: -31.440 Base-Backbone interact. energy: -0.098 local terms energy: -37.428468 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -8.144 flat angles C4'-P-C4' energy: -7.848 flat angles P-C4'-P energy: -5.143 tors. eta vs tors. theta energy: -7.280 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: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -60.233112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.233112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.233112 (E_RNA) where: Base-Base interactions energy: -30.821 where: short stacking energy: -30.821 Base-Backbone interact. energy: -0.002 local terms energy: -29.409741 where: bonds (distance) C4'-P energy: -4.682 bonds (distance) P-C4' energy: -9.482 flat angles C4'-P-C4' energy: -5.018 flat angles P-C4'-P energy: -2.967 tors. eta vs tors. theta energy: -7.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -52.035266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.035266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.035266 (E_RNA) where: Base-Base interactions energy: -21.278 where: short stacking energy: -11.084 Base-Backbone interact. energy: -0.147 local terms energy: -30.609632 where: bonds (distance) C4'-P energy: -7.308 bonds (distance) P-C4' energy: -8.263 flat angles C4'-P-C4' energy: -8.166 flat angles P-C4'-P energy: -5.592 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: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -59.595200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.595200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.595200 (E_RNA) where: Base-Base interactions energy: -22.826 where: short stacking energy: -12.862 Base-Backbone interact. energy: -0.098 local terms energy: -36.670479 where: bonds (distance) C4'-P energy: -9.395 bonds (distance) P-C4' energy: -10.060 flat angles C4'-P-C4' energy: -9.492 flat angles P-C4'-P energy: -4.948 tors. eta vs tors. theta energy: -2.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -51.023340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.023340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.023340 (E_RNA) where: Base-Base interactions energy: -21.057 where: short stacking energy: -17.063 Base-Backbone interact. energy: 0.550 local terms energy: -30.516208 where: bonds (distance) C4'-P energy: -5.445 bonds (distance) P-C4' energy: -8.719 flat angles C4'-P-C4' energy: -7.203 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: -2.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -101.975000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.975000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.975000 (E_RNA) where: Base-Base interactions energy: -61.145 where: short stacking energy: -26.393 Base-Backbone interact. energy: -0.105 local terms energy: -40.724804 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -9.315 flat angles C4'-P-C4' energy: -7.513 flat angles P-C4'-P energy: -6.087 tors. eta vs tors. theta energy: -7.934 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: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -102.854879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.854879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.854879 (E_RNA) where: Base-Base interactions energy: -61.108 where: short stacking energy: -33.547 Base-Backbone interact. energy: -0.003 local terms energy: -41.743936 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -8.420 flat angles C4'-P-C4' energy: -10.583 flat angles P-C4'-P energy: -7.918 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: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -93.685640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.685640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.685640 (E_RNA) where: Base-Base interactions energy: -57.672 where: short stacking energy: -20.072 Base-Backbone interact. energy: -0.061 local terms energy: -35.952924 where: bonds (distance) C4'-P energy: -6.244 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -8.480 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -3.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -69.807611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.807611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.807611 (E_RNA) where: Base-Base interactions energy: -32.034 where: short stacking energy: -20.273 Base-Backbone interact. energy: -0.008 local terms energy: -37.765836 where: bonds (distance) C4'-P energy: -7.701 bonds (distance) P-C4' energy: -8.364 flat angles C4'-P-C4' energy: -8.166 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -5.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -60.481827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.481827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.481827 (E_RNA) where: Base-Base interactions energy: -25.847 where: short stacking energy: -22.176 Base-Backbone interact. energy: -0.006 local terms energy: -34.628883 where: bonds (distance) C4'-P energy: -7.320 bonds (distance) P-C4' energy: -9.024 flat angles C4'-P-C4' energy: -8.832 flat angles P-C4'-P energy: -5.002 tors. eta vs tors. theta energy: -4.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -60.153464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.153464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.153464 (E_RNA) where: Base-Base interactions energy: -23.193 where: short stacking energy: -18.664 Base-Backbone interact. energy: -0.460 local terms energy: -36.500784 where: bonds (distance) C4'-P energy: -9.399 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -9.618 flat angles P-C4'-P energy: -6.938 tors. eta vs tors. theta energy: 0.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -53.346638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.346638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.346638 (E_RNA) where: Base-Base interactions energy: -23.511 where: short stacking energy: -22.769 Base-Backbone interact. energy: 0.460 local terms energy: -30.295676 where: bonds (distance) C4'-P energy: -8.716 bonds (distance) P-C4' energy: -7.322 flat angles C4'-P-C4' energy: -9.123 flat angles P-C4'-P energy: -4.917 tors. eta vs tors. theta energy: -0.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -57.976127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.976127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.976127 (E_RNA) where: Base-Base interactions energy: -30.985 where: short stacking energy: -14.216 Base-Backbone interact. energy: -0.141 local terms energy: -26.849700 where: bonds (distance) C4'-P energy: -1.476 bonds (distance) P-C4' energy: -7.473 flat angles C4'-P-C4' energy: -10.249 flat angles P-C4'-P energy: -5.858 tors. eta vs tors. theta energy: -1.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -53.907515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.907515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.907515 (E_RNA) where: Base-Base interactions energy: -21.660 where: short stacking energy: -19.115 Base-Backbone interact. energy: -0.028 local terms energy: -32.220202 where: bonds (distance) C4'-P energy: -9.271 bonds (distance) P-C4' energy: -4.117 flat angles C4'-P-C4' energy: -9.148 flat angles P-C4'-P energy: -6.206 tors. eta vs tors. theta energy: -3.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -49.528074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.528074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.528074 (E_RNA) where: Base-Base interactions energy: -17.268 where: short stacking energy: -16.104 Base-Backbone interact. energy: -0.029 local terms energy: -32.230576 where: bonds (distance) C4'-P energy: -8.766 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -6.138 flat angles P-C4'-P energy: -5.608 tors. eta vs tors. theta energy: -2.135 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: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -101.901972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.901972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.901972 (E_RNA) where: Base-Base interactions energy: -58.975 where: short stacking energy: -28.112 Base-Backbone interact. energy: -0.042 local terms energy: -42.884830 where: bonds (distance) C4'-P energy: -7.871 bonds (distance) P-C4' energy: -10.917 flat angles C4'-P-C4' energy: -10.152 flat angles P-C4'-P energy: -6.715 tors. eta vs tors. theta energy: -7.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -102.486195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.486195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.486195 (E_RNA) where: Base-Base interactions energy: -59.157 where: short stacking energy: -32.216 Base-Backbone interact. energy: -0.001 local terms energy: -43.328907 where: bonds (distance) C4'-P energy: -8.625 bonds (distance) P-C4' energy: -9.796 flat angles C4'-P-C4' energy: -9.651 flat angles P-C4'-P energy: -2.691 tors. eta vs tors. theta energy: -12.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -98.276382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.276382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.276382 (E_RNA) where: Base-Base interactions energy: -56.722 where: short stacking energy: -33.140 Base-Backbone interact. energy: -1.342 local terms energy: -40.212123 where: bonds (distance) C4'-P energy: -7.329 bonds (distance) P-C4' energy: -9.604 flat angles C4'-P-C4' energy: -8.926 flat angles P-C4'-P energy: -7.141 tors. eta vs tors. theta energy: -7.212 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: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -61.900799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.900799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.900799 (E_RNA) where: Base-Base interactions energy: -23.922 where: short stacking energy: -23.922 Base-Backbone interact. energy: -0.003 local terms energy: -37.975605 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -5.855 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -4.108 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: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -61.519144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.519144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.519144 (E_RNA) where: Base-Base interactions energy: -24.832 where: short stacking energy: -24.832 Base-Backbone interact. energy: -0.128 local terms energy: -36.558630 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -7.558 flat angles C4'-P-C4' energy: -8.821 flat angles P-C4'-P energy: -5.644 tors. eta vs tors. theta energy: -4.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -55.962385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.962385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.962385 (E_RNA) where: Base-Base interactions energy: -22.744 where: short stacking energy: -21.670 Base-Backbone interact. energy: -0.049 local terms energy: -33.168880 where: bonds (distance) C4'-P energy: -8.658 bonds (distance) P-C4' energy: -5.551 flat angles C4'-P-C4' energy: -8.203 flat angles P-C4'-P energy: -5.153 tors. eta vs tors. theta energy: -5.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -60.360225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.360225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.360225 (E_RNA) where: Base-Base interactions energy: -31.075 where: short stacking energy: -9.862 Base-Backbone interact. energy: 0.821 local terms energy: -30.106263 where: bonds (distance) C4'-P energy: -7.976 bonds (distance) P-C4' energy: -9.242 flat angles C4'-P-C4' energy: -3.999 flat angles P-C4'-P energy: -7.117 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: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -56.027979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.027979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.027979 (E_RNA) where: Base-Base interactions energy: -21.108 where: short stacking energy: -16.490 Base-Backbone interact. energy: -0.122 local terms energy: -34.797627 where: bonds (distance) C4'-P energy: -6.596 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -10.216 flat angles P-C4'-P energy: -6.210 tors. eta vs tors. theta energy: -1.102 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: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -46.788046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.788046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.788046 (E_RNA) where: Base-Base interactions energy: -11.879 where: short stacking energy: -11.879 Base-Backbone interact. energy: -0.036 local terms energy: -34.873149 where: bonds (distance) C4'-P energy: -10.260 bonds (distance) P-C4' energy: -10.134 flat angles C4'-P-C4' energy: -8.440 flat angles P-C4'-P energy: -5.046 tors. eta vs tors. theta energy: -0.992 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: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -53.622299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.622299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.622299 (E_RNA) where: Base-Base interactions energy: -30.258 where: short stacking energy: -10.725 Base-Backbone interact. energy: -0.029 local terms energy: -23.335053 where: bonds (distance) C4'-P energy: -8.045 bonds (distance) P-C4' energy: -5.557 flat angles C4'-P-C4' energy: -5.833 flat angles P-C4'-P energy: -1.668 tors. eta vs tors. theta energy: -2.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -105.316054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.316054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.316054 (E_RNA) where: Base-Base interactions energy: -63.079 where: short stacking energy: -34.374 Base-Backbone interact. energy: -0.023 local terms energy: -42.213947 where: bonds (distance) C4'-P energy: -9.673 bonds (distance) P-C4' energy: -9.147 flat angles C4'-P-C4' energy: -8.902 flat angles P-C4'-P energy: -5.447 tors. eta vs tors. theta energy: -9.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -98.780111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.780111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.780111 (E_RNA) where: Base-Base interactions energy: -58.518 where: short stacking energy: -32.896 Base-Backbone interact. energy: -0.677 local terms energy: -39.585019 where: bonds (distance) C4'-P energy: -7.825 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -7.658 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -7.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -101.720845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.720845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.720845 (E_RNA) where: Base-Base interactions energy: -57.075 where: short stacking energy: -30.464 Base-Backbone interact. energy: -0.007 local terms energy: -44.637909 where: bonds (distance) C4'-P energy: -7.470 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -9.349 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -9.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -64.885746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.885746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.885746 (E_RNA) where: Base-Base interactions energy: -26.626 where: short stacking energy: -26.626 Base-Backbone interact. energy: -0.003 local terms energy: -38.257195 where: bonds (distance) C4'-P energy: -5.173 bonds (distance) P-C4' energy: -9.570 flat angles C4'-P-C4' energy: -8.778 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -7.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -57.743246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.743246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.743246 (E_RNA) where: Base-Base interactions energy: -22.806 where: short stacking energy: -22.806 Base-Backbone interact. energy: 0.226 local terms energy: -35.163186 where: bonds (distance) C4'-P energy: -6.207 bonds (distance) P-C4' energy: -9.669 flat angles C4'-P-C4' energy: -9.689 flat angles P-C4'-P energy: -5.065 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: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -65.641361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.641361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.641361 (E_RNA) where: Base-Base interactions energy: -30.194 where: short stacking energy: -18.459 Base-Backbone interact. energy: -0.004 local terms energy: -35.443627 where: bonds (distance) C4'-P energy: -8.170 bonds (distance) P-C4' energy: -8.613 flat angles C4'-P-C4' energy: -9.166 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -2.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -50.789608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.789608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.789608 (E_RNA) where: Base-Base interactions energy: -18.900 where: short stacking energy: -16.868 Base-Backbone interact. energy: -1.486 local terms energy: -30.404057 where: bonds (distance) C4'-P energy: -7.300 bonds (distance) P-C4' energy: -6.224 flat angles C4'-P-C4' energy: -7.193 flat angles P-C4'-P energy: -6.232 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: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -54.621650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.621650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.621650 (E_RNA) where: Base-Base interactions energy: -19.967 where: short stacking energy: -14.489 Base-Backbone interact. energy: -0.001 local terms energy: -34.654225 where: bonds (distance) C4'-P energy: -8.293 bonds (distance) P-C4' energy: -9.511 flat angles C4'-P-C4' energy: -7.589 flat angles P-C4'-P energy: -5.869 tors. eta vs tors. theta energy: -3.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -58.352256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.352256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.352256 (E_RNA) where: Base-Base interactions energy: -27.082 where: short stacking energy: -20.502 Base-Backbone interact. energy: -0.056 local terms energy: -31.213465 where: bonds (distance) C4'-P energy: -5.843 bonds (distance) P-C4' energy: -6.675 flat angles C4'-P-C4' energy: -10.908 flat angles P-C4'-P energy: -3.564 tors. eta vs tors. theta energy: -4.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -55.084306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.084306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.084306 (E_RNA) where: Base-Base interactions energy: -16.223 where: short stacking energy: -15.697 Base-Backbone interact. energy: -0.006 local terms energy: -38.855239 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -10.662 flat angles C4'-P-C4' energy: -6.932 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -3.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -105.294905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.294905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.294905 (E_RNA) where: Base-Base interactions energy: -58.567 where: short stacking energy: -30.599 Base-Backbone interact. energy: 0.111 local terms energy: -46.838351 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -8.726 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -9.155 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: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -101.074068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.074068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.074068 (E_RNA) where: Base-Base interactions energy: -64.500 where: short stacking energy: -37.194 Base-Backbone interact. energy: -0.008 local terms energy: -36.566287 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -7.705 flat angles C4'-P-C4' energy: -9.772 flat angles P-C4'-P energy: -0.062 tors. eta vs tors. theta energy: -8.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -97.081044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.081044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.081044 (E_RNA) where: Base-Base interactions energy: -59.053 where: short stacking energy: -29.920 Base-Backbone interact. energy: 0.225 local terms energy: -38.253420 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -7.428 flat angles P-C4'-P energy: -5.499 tors. eta vs tors. theta energy: -6.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -67.621062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.621062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.621062 (E_RNA) where: Base-Base interactions energy: -27.152 where: short stacking energy: -23.670 Base-Backbone interact. energy: -0.389 local terms energy: -40.080198 where: bonds (distance) C4'-P energy: -10.144 bonds (distance) P-C4' energy: -9.545 flat angles C4'-P-C4' energy: -8.740 flat angles P-C4'-P energy: -5.211 tors. eta vs tors. theta energy: -6.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -68.788817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.788817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.788817 (E_RNA) where: Base-Base interactions energy: -27.516 where: short stacking energy: -21.793 Base-Backbone interact. energy: -0.362 local terms energy: -40.911451 where: bonds (distance) C4'-P energy: -6.232 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -9.613 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -7.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -58.171308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.171308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.171308 (E_RNA) where: Base-Base interactions energy: -21.059 where: short stacking energy: -18.849 Base-Backbone interact. energy: -0.001 local terms energy: -37.111851 where: bonds (distance) C4'-P energy: -7.432 bonds (distance) P-C4' energy: -8.933 flat angles C4'-P-C4' energy: -8.217 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -5.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -57.285846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.285846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.285846 (E_RNA) where: Base-Base interactions energy: -19.886 where: short stacking energy: -19.886 Base-Backbone interact. energy: -0.006 local terms energy: -37.393790 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -7.085 flat angles P-C4'-P energy: -5.921 tors. eta vs tors. theta energy: -3.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -57.838322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.838322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.838322 (E_RNA) where: Base-Base interactions energy: -21.330 where: short stacking energy: -21.330 Base-Backbone interact. energy: -0.033 local terms energy: -36.475480 where: bonds (distance) C4'-P energy: -8.865 bonds (distance) P-C4' energy: -9.613 flat angles C4'-P-C4' energy: -8.601 flat angles P-C4'-P energy: -5.314 tors. eta vs tors. theta energy: -4.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -52.957566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.957566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.957566 (E_RNA) where: Base-Base interactions energy: -18.206 where: short stacking energy: -16.878 Base-Backbone interact. energy: -0.001 local terms energy: -34.750987 where: bonds (distance) C4'-P energy: -7.702 bonds (distance) P-C4' energy: -10.197 flat angles C4'-P-C4' energy: -6.912 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: -2.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -53.322338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.322338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.322338 (E_RNA) where: Base-Base interactions energy: -16.370 where: short stacking energy: -16.015 Base-Backbone interact. energy: -0.062 local terms energy: -36.890412 where: bonds (distance) C4'-P energy: -9.149 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -9.813 flat angles P-C4'-P energy: -3.708 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: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -108.340795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.340795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.340795 (E_RNA) where: Base-Base interactions energy: -65.923 where: short stacking energy: -33.611 Base-Backbone interact. energy: -0.013 local terms energy: -42.405478 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -6.657 flat angles C4'-P-C4' energy: -11.061 flat angles P-C4'-P energy: -4.494 tors. eta vs tors. theta energy: -10.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -94.691781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.691781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.691781 (E_RNA) where: Base-Base interactions energy: -54.870 where: short stacking energy: -29.593 Base-Backbone interact. energy: -0.001 local terms energy: -39.821688 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -6.712 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: -6.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -67.539120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.539120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.539120 (E_RNA) where: Base-Base interactions energy: -29.735 where: short stacking energy: -19.141 Base-Backbone interact. energy: 0.587 local terms energy: -38.391846 where: bonds (distance) C4'-P energy: -7.528 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -9.326 flat angles P-C4'-P energy: -4.510 tors. eta vs tors. theta energy: -6.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -93.407351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.407351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.407351 (E_RNA) where: Base-Base interactions energy: -57.305 where: short stacking energy: -28.259 Base-Backbone interact. energy: -0.642 local terms energy: -35.460371 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -8.678 flat angles C4'-P-C4' energy: -7.478 flat angles P-C4'-P energy: -5.093 tors. eta vs tors. theta energy: -4.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -59.174139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.174139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.174139 (E_RNA) where: Base-Base interactions energy: -28.668 where: short stacking energy: -17.837 Base-Backbone interact. energy: -0.096 local terms energy: -30.409893 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -6.355 flat angles C4'-P-C4' energy: -7.308 flat angles P-C4'-P energy: -4.403 tors. eta vs tors. theta energy: -1.935 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: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -81.037175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.037175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.037175 (E_RNA) where: Base-Base interactions energy: -52.827 where: short stacking energy: -19.466 Base-Backbone interact. energy: -0.022 local terms energy: -28.188080 where: bonds (distance) C4'-P energy: -3.662 bonds (distance) P-C4' energy: -8.820 flat angles C4'-P-C4' energy: -7.732 flat angles P-C4'-P energy: -5.406 tors. eta vs tors. theta energy: -2.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -53.428149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.428149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.428149 (E_RNA) where: Base-Base interactions energy: -17.107 where: short stacking energy: -17.107 Base-Backbone interact. energy: -0.019 local terms energy: -36.301490 where: bonds (distance) C4'-P energy: -9.734 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -9.471 flat angles P-C4'-P energy: -7.273 tors. eta vs tors. theta energy: 0.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -50.770515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.770515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.770515 (E_RNA) where: Base-Base interactions energy: -19.793 where: short stacking energy: -14.648 Base-Backbone interact. energy: -0.066 local terms energy: -30.912327 where: bonds (distance) C4'-P energy: -6.252 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -7.698 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -0.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -49.611063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.611063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.611063 (E_RNA) where: Base-Base interactions energy: -19.461 where: short stacking energy: -18.194 Base-Backbone interact. energy: -0.025 local terms energy: -30.124931 where: bonds (distance) C4'-P energy: -5.653 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -5.544 flat angles P-C4'-P energy: -5.288 tors. eta vs tors. theta energy: -3.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -46.418842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.418842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.418842 (E_RNA) where: Base-Base interactions energy: -22.157 where: short stacking energy: -10.980 Base-Backbone interact. energy: -0.160 local terms energy: -24.101817 where: bonds (distance) C4'-P energy: -7.462 bonds (distance) P-C4' energy: -6.503 flat angles C4'-P-C4' energy: -6.604 flat angles P-C4'-P energy: -4.921 tors. eta vs tors. theta energy: 1.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -108.148943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.148943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.148943 (E_RNA) where: Base-Base interactions energy: -65.030 where: short stacking energy: -34.188 Base-Backbone interact. energy: -0.016 local terms energy: -43.102911 where: bonds (distance) C4'-P energy: -8.053 bonds (distance) P-C4' energy: -8.849 flat angles C4'-P-C4' energy: -9.102 flat angles P-C4'-P energy: -6.837 tors. eta vs tors. theta energy: -10.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -96.751554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.751554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.751554 (E_RNA) where: Base-Base interactions energy: -57.649 where: short stacking energy: -29.905 Base-Backbone interact. energy: -0.452 local terms energy: -38.650075 where: bonds (distance) C4'-P energy: -8.526 bonds (distance) P-C4' energy: -8.358 flat angles C4'-P-C4' energy: -6.763 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: -8.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -68.106693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.106693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.106693 (E_RNA) where: Base-Base interactions energy: -28.610 where: short stacking energy: -28.610 Base-Backbone interact. energy: -0.029 local terms energy: -39.468059 where: bonds (distance) C4'-P energy: -9.673 bonds (distance) P-C4' energy: -9.252 flat angles C4'-P-C4' energy: -7.711 flat angles P-C4'-P energy: -2.765 tors. eta vs tors. theta energy: -10.067 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: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -88.313126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.313126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.313126 (E_RNA) where: Base-Base interactions energy: -51.941 where: short stacking energy: -22.563 Base-Backbone interact. energy: -0.022 local terms energy: -36.350022 where: bonds (distance) C4'-P energy: -8.100 bonds (distance) P-C4' energy: -10.168 flat angles C4'-P-C4' energy: -7.062 flat angles P-C4'-P energy: -6.312 tors. eta vs tors. theta energy: -4.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -66.790017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.790017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.790017 (E_RNA) where: Base-Base interactions energy: -36.814 where: short stacking energy: -22.488 Base-Backbone interact. energy: 0.046 local terms energy: -30.021931 where: bonds (distance) C4'-P energy: -7.213 bonds (distance) P-C4' energy: -8.165 flat angles C4'-P-C4' energy: -5.743 flat angles P-C4'-P energy: -5.145 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: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -53.444051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.444051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.444051 (E_RNA) where: Base-Base interactions energy: -22.924 where: short stacking energy: -16.646 Base-Backbone interact. energy: -0.090 local terms energy: -30.430055 where: bonds (distance) C4'-P energy: -8.777 bonds (distance) P-C4' energy: -6.905 flat angles C4'-P-C4' energy: -7.860 flat angles P-C4'-P energy: -4.102 tors. eta vs tors. theta energy: -2.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -53.526617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.526617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.526617 (E_RNA) where: Base-Base interactions energy: -22.647 where: short stacking energy: -6.974 Base-Backbone interact. energy: -0.267 local terms energy: -30.612768 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -9.790 flat angles C4'-P-C4' energy: -8.056 flat angles P-C4'-P energy: -4.996 tors. eta vs tors. theta energy: 2.096 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: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -68.246877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.246877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.246877 (E_RNA) where: Base-Base interactions energy: -32.447 where: short stacking energy: -23.414 Base-Backbone interact. energy: -0.009 local terms energy: -35.790568 where: bonds (distance) C4'-P energy: -6.700 bonds (distance) P-C4' energy: -10.057 flat angles C4'-P-C4' energy: -7.298 flat angles P-C4'-P energy: -6.642 tors. eta vs tors. theta energy: -5.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -56.341133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.341133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.341133 (E_RNA) where: Base-Base interactions energy: -21.776 where: short stacking energy: -13.780 Base-Backbone interact. energy: -0.152 local terms energy: -34.413070 where: bonds (distance) C4'-P energy: -9.146 bonds (distance) P-C4' energy: -9.034 flat angles C4'-P-C4' energy: -6.786 flat angles P-C4'-P energy: -8.715 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: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -47.913390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.913390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.913390 (E_RNA) where: Base-Base interactions energy: -18.889 where: short stacking energy: -18.889 Base-Backbone interact. energy: -0.014 local terms energy: -29.010257 where: bonds (distance) C4'-P energy: -7.585 bonds (distance) P-C4' energy: -4.784 flat angles C4'-P-C4' energy: -9.402 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: -0.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -107.205738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.205738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.205738 (E_RNA) where: Base-Base interactions energy: -65.622 where: short stacking energy: -34.125 Base-Backbone interact. energy: -0.000 local terms energy: -41.583066 where: bonds (distance) C4'-P energy: -9.237 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -7.870 flat angles P-C4'-P energy: -4.254 tors. eta vs tors. theta energy: -8.859 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: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -102.261652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.261652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.261652 (E_RNA) where: Base-Base interactions energy: -61.103 where: short stacking energy: -25.905 Base-Backbone interact. energy: -0.001 local terms energy: -41.158423 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -9.132 flat angles C4'-P-C4' energy: -6.579 flat angles P-C4'-P energy: -5.440 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: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -91.711584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.711584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.711584 (E_RNA) where: Base-Base interactions energy: -52.702 where: short stacking energy: -24.644 Base-Backbone interact. energy: -0.120 local terms energy: -38.889456 where: bonds (distance) C4'-P energy: -8.758 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -8.615 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: -3.920 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: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -77.501939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.501939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.501939 (E_RNA) where: Base-Base interactions energy: -50.930 where: short stacking energy: -23.835 Base-Backbone interact. energy: -0.201 local terms energy: -26.371010 where: bonds (distance) C4'-P energy: -3.652 bonds (distance) P-C4' energy: -7.294 flat angles C4'-P-C4' energy: -8.389 flat angles P-C4'-P energy: -5.156 tors. eta vs tors. theta energy: -1.879 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: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -72.724296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.724296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.724296 (E_RNA) where: Base-Base interactions energy: -32.806 where: short stacking energy: -28.385 Base-Backbone interact. energy: -0.002 local terms energy: -39.917001 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -8.593 flat angles P-C4'-P energy: -5.444 tors. eta vs tors. theta energy: -8.487 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: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -64.898370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.898370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.898370 (E_RNA) where: Base-Base interactions energy: -29.025 where: short stacking energy: -22.459 Base-Backbone interact. energy: -0.395 local terms energy: -35.478188 where: bonds (distance) C4'-P energy: -4.923 bonds (distance) P-C4' energy: -8.104 flat angles C4'-P-C4' energy: -7.858 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -7.300 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: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -58.948557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.948557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.948557 (E_RNA) where: Base-Base interactions energy: -25.253 where: short stacking energy: -25.253 Base-Backbone interact. energy: -0.134 local terms energy: -33.561437 where: bonds (distance) C4'-P energy: -6.998 bonds (distance) P-C4' energy: -7.739 flat angles C4'-P-C4' energy: -8.799 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: -3.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -63.009848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.009848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.009848 (E_RNA) where: Base-Base interactions energy: -36.558 where: short stacking energy: -20.408 Base-Backbone interact. energy: 0.013 local terms energy: -26.464624 where: bonds (distance) C4'-P energy: -5.055 bonds (distance) P-C4' energy: -2.911 flat angles C4'-P-C4' energy: -6.838 flat angles P-C4'-P energy: -6.042 tors. eta vs tors. theta energy: -5.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -45.956608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.956608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.956608 (E_RNA) where: Base-Base interactions energy: -23.403 where: short stacking energy: -13.328 Base-Backbone interact. energy: -0.022 local terms energy: -22.531383 where: bonds (distance) C4'-P energy: -7.702 bonds (distance) P-C4' energy: -7.833 flat angles C4'-P-C4' energy: -6.614 flat angles P-C4'-P energy: -1.416 tors. eta vs tors. theta energy: 1.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -52.748820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.748820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.748820 (E_RNA) where: Base-Base interactions energy: -15.826 where: short stacking energy: -15.826 Base-Backbone interact. energy: -0.007 local terms energy: -36.915935 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -9.027 flat angles P-C4'-P energy: -4.700 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: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -105.464104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.464104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.464104 (E_RNA) where: Base-Base interactions energy: -64.929 where: short stacking energy: -32.352 Base-Backbone interact. energy: 0.400 local terms energy: -40.934587 where: bonds (distance) C4'-P energy: -6.526 bonds (distance) P-C4' energy: -10.644 flat angles C4'-P-C4' energy: -9.545 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -6.761 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: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -107.374678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.374678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.374678 (E_RNA) where: Base-Base interactions energy: -69.040 where: short stacking energy: -32.371 Base-Backbone interact. energy: -0.025 local terms energy: -38.310452 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -8.724 flat angles C4'-P-C4' energy: -9.180 flat angles P-C4'-P energy: -4.994 tors. eta vs tors. theta energy: -5.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -69.371182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.371182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.371182 (E_RNA) where: Base-Base interactions energy: -33.257 where: short stacking energy: -31.785 Base-Backbone interact. energy: -0.001 local terms energy: -36.112491 where: bonds (distance) C4'-P energy: -8.368 bonds (distance) P-C4' energy: -6.758 flat angles C4'-P-C4' energy: -7.930 flat angles P-C4'-P energy: -4.548 tors. eta vs tors. theta energy: -8.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -95.191366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.191366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.191366 (E_RNA) where: Base-Base interactions energy: -58.862 where: short stacking energy: -27.357 Base-Backbone interact. energy: -0.907 local terms energy: -35.423233 where: bonds (distance) C4'-P energy: -4.555 bonds (distance) P-C4' energy: -9.274 flat angles C4'-P-C4' energy: -9.655 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -3.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -60.729788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.729788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.729788 (E_RNA) where: Base-Base interactions energy: -29.112 where: short stacking energy: -17.266 Base-Backbone interact. energy: -0.012 local terms energy: -31.606109 where: bonds (distance) C4'-P energy: -8.173 bonds (distance) P-C4' energy: -10.293 flat angles C4'-P-C4' energy: -7.969 flat angles P-C4'-P energy: -4.773 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: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -66.561328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.561328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.561328 (E_RNA) where: Base-Base interactions energy: -25.022 where: short stacking energy: -25.000 Base-Backbone interact. energy: -0.083 local terms energy: -41.456086 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -8.830 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -7.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -74.543802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.543802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.543802 (E_RNA) where: Base-Base interactions energy: -43.353 where: short stacking energy: -25.072 Base-Backbone interact. energy: 0.010 local terms energy: -31.200795 where: bonds (distance) C4'-P energy: -6.522 bonds (distance) P-C4' energy: -6.889 flat angles C4'-P-C4' energy: -7.277 flat angles P-C4'-P energy: -6.284 tors. eta vs tors. theta energy: -4.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -52.548405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.548405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.548405 (E_RNA) where: Base-Base interactions energy: -22.543 where: short stacking energy: -19.112 Base-Backbone interact. energy: 0.408 local terms energy: -30.413313 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -7.033 flat angles C4'-P-C4' energy: -7.619 flat angles P-C4'-P energy: -5.202 tors. eta vs tors. theta energy: -0.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -54.733456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.733456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.733456 (E_RNA) where: Base-Base interactions energy: -26.168 where: short stacking energy: -15.857 Base-Backbone interact. energy: -0.001 local terms energy: -28.564572 where: bonds (distance) C4'-P energy: -7.031 bonds (distance) P-C4' energy: -8.286 flat angles C4'-P-C4' energy: -7.815 flat angles P-C4'-P energy: -6.182 tors. eta vs tors. theta energy: 0.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -46.536255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.536255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.536255 (E_RNA) where: Base-Base interactions energy: -9.826 where: short stacking energy: -7.367 Base-Backbone interact. energy: -0.111 local terms energy: -36.600201 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -8.075 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -1.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -108.432433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.432433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.432433 (E_RNA) where: Base-Base interactions energy: -66.705 where: short stacking energy: -24.351 Base-Backbone interact. energy: -0.081 local terms energy: -41.646398 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -10.588 flat angles C4'-P-C4' energy: -8.329 flat angles P-C4'-P energy: -6.521 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: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -102.632995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.632995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.632995 (E_RNA) where: Base-Base interactions energy: -58.209 where: short stacking energy: -30.104 Base-Backbone interact. energy: -0.337 local terms energy: -44.087422 where: bonds (distance) C4'-P energy: -8.223 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -8.092 flat angles P-C4'-P energy: -7.063 tors. eta vs tors. theta energy: -10.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -101.022990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.022990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.022990 (E_RNA) where: Base-Base interactions energy: -62.804 where: short stacking energy: -32.388 Base-Backbone interact. energy: -0.004 local terms energy: -38.214974 where: bonds (distance) C4'-P energy: -6.384 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -9.084 flat angles P-C4'-P energy: -6.160 tors. eta vs tors. theta energy: -5.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -67.305537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.305537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.305537 (E_RNA) where: Base-Base interactions energy: -31.887 where: short stacking energy: -23.634 Base-Backbone interact. energy: -0.022 local terms energy: -35.397112 where: bonds (distance) C4'-P energy: -5.603 bonds (distance) P-C4' energy: -9.653 flat angles C4'-P-C4' energy: -8.190 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -5.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -50.519327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.519327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.519327 (E_RNA) where: Base-Base interactions energy: -18.594 where: short stacking energy: -18.594 Base-Backbone interact. energy: -0.415 local terms energy: -31.510156 where: bonds (distance) C4'-P energy: -7.623 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -4.796 flat angles P-C4'-P energy: -6.565 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: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -64.323126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.323126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.323126 (E_RNA) where: Base-Base interactions energy: -25.462 where: short stacking energy: -20.088 Base-Backbone interact. energy: -0.804 local terms energy: -38.057474 where: bonds (distance) C4'-P energy: -8.910 bonds (distance) P-C4' energy: -7.168 flat angles C4'-P-C4' energy: -8.998 flat angles P-C4'-P energy: -5.143 tors. eta vs tors. theta energy: -7.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -62.374130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.374130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.374130 (E_RNA) where: Base-Base interactions energy: -34.719 where: short stacking energy: -13.291 Base-Backbone interact. energy: -0.132 local terms energy: -27.523828 where: bonds (distance) C4'-P energy: -8.857 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -6.570 flat angles P-C4'-P energy: -4.308 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: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -62.748112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.748112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.748112 (E_RNA) where: Base-Base interactions energy: -29.626 where: short stacking energy: -24.974 Base-Backbone interact. energy: -0.072 local terms energy: -33.049727 where: bonds (distance) C4'-P energy: -6.369 bonds (distance) P-C4' energy: -6.582 flat angles C4'-P-C4' energy: -7.884 flat angles P-C4'-P energy: -5.753 tors. eta vs tors. theta energy: -6.463 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: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -48.008802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.008802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.008802 (E_RNA) where: Base-Base interactions energy: -13.085 where: short stacking energy: -13.085 Base-Backbone interact. energy: -0.160 local terms energy: -34.763262 where: bonds (distance) C4'-P energy: -7.088 bonds (distance) P-C4' energy: -9.985 flat angles C4'-P-C4' energy: -8.916 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -1.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -50.857025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.857025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.857025 (E_RNA) where: Base-Base interactions energy: -26.406 where: short stacking energy: -8.394 Base-Backbone interact. energy: -0.135 local terms energy: -24.316784 where: bonds (distance) C4'-P energy: -8.980 bonds (distance) P-C4' energy: -5.960 flat angles C4'-P-C4' energy: -4.620 flat angles P-C4'-P energy: -4.766 tors. eta vs tors. theta energy: 0.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -112.300219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.300219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.300219 (E_RNA) where: Base-Base interactions energy: -76.595 where: short stacking energy: -26.513 Base-Backbone interact. energy: -0.054 local terms energy: -35.650845 where: bonds (distance) C4'-P energy: -10.293 bonds (distance) P-C4' energy: -7.404 flat angles C4'-P-C4' energy: -7.348 flat angles P-C4'-P energy: -6.831 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: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -98.830309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.830309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.830309 (E_RNA) where: Base-Base interactions energy: -60.174 where: short stacking energy: -30.203 Base-Backbone interact. energy: -0.185 local terms energy: -38.471496 where: bonds (distance) C4'-P energy: -9.216 bonds (distance) P-C4' energy: -10.669 flat angles C4'-P-C4' energy: -8.702 flat angles P-C4'-P energy: -2.341 tors. eta vs tors. theta energy: -7.543 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: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -69.959344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.959344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.959344 (E_RNA) where: Base-Base interactions energy: -32.742 where: short stacking energy: -28.152 Base-Backbone interact. energy: -0.251 local terms energy: -36.966229 where: bonds (distance) C4'-P energy: -9.050 bonds (distance) P-C4' energy: -9.520 flat angles C4'-P-C4' energy: -8.806 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -2.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -60.957177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.957177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.957177 (E_RNA) where: Base-Base interactions energy: -18.680 where: short stacking energy: -14.597 Base-Backbone interact. energy: -0.000 local terms energy: -42.277029 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -8.755 flat angles C4'-P-C4' energy: -9.143 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: -8.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -68.033733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.033733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.033733 (E_RNA) where: Base-Base interactions energy: -29.879 where: short stacking energy: -29.184 Base-Backbone interact. energy: -0.000 local terms energy: -38.154444 where: bonds (distance) C4'-P energy: -10.400 bonds (distance) P-C4' energy: -9.287 flat angles C4'-P-C4' energy: -9.561 flat angles P-C4'-P energy: -1.992 tors. eta vs tors. theta energy: -6.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -56.218443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.218443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.218443 (E_RNA) where: Base-Base interactions energy: -20.717 where: short stacking energy: -15.621 Base-Backbone interact. energy: -0.097 local terms energy: -35.404198 where: bonds (distance) C4'-P energy: -9.490 bonds (distance) P-C4' energy: -9.471 flat angles C4'-P-C4' energy: -10.373 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: 0.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -62.084754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.084754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.084754 (E_RNA) where: Base-Base interactions energy: -27.168 where: short stacking energy: -13.246 Base-Backbone interact. energy: -0.004 local terms energy: -34.913022 where: bonds (distance) C4'-P energy: -8.410 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -10.074 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: 1.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -53.187709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.187709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.187709 (E_RNA) where: Base-Base interactions energy: -22.418 where: short stacking energy: -18.347 Base-Backbone interact. energy: -0.094 local terms energy: -30.675788 where: bonds (distance) C4'-P energy: -8.911 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -5.882 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -1.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -49.112380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.112380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.112380 (E_RNA) where: Base-Base interactions energy: -21.245 where: short stacking energy: -21.245 Base-Backbone interact. energy: 0.199 local terms energy: -28.066318 where: bonds (distance) C4'-P energy: -6.439 bonds (distance) P-C4' energy: -8.984 flat angles C4'-P-C4' energy: -8.182 flat angles P-C4'-P energy: -2.764 tors. eta vs tors. theta energy: -1.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -56.403380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.403380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.403380 (E_RNA) where: Base-Base interactions energy: -21.934 where: short stacking energy: -20.674 Base-Backbone interact. energy: -0.003 local terms energy: -34.466807 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -9.595 flat angles C4'-P-C4' energy: -7.868 flat angles P-C4'-P energy: -4.954 tors. eta vs tors. theta energy: -2.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -106.379408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.379408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.379408 (E_RNA) where: Base-Base interactions energy: -63.196 where: short stacking energy: -31.935 Base-Backbone interact. energy: -0.046 local terms energy: -43.137549 where: bonds (distance) C4'-P energy: -7.681 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -8.793 flat angles P-C4'-P energy: -6.530 tors. eta vs tors. theta energy: -9.239 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: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -97.070648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.070648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.070648 (E_RNA) where: Base-Base interactions energy: -56.071 where: short stacking energy: -26.035 Base-Backbone interact. energy: -0.447 local terms energy: -40.552300 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -7.681 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -5.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -63.021561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.021561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.021561 (E_RNA) where: Base-Base interactions energy: -28.356 where: short stacking energy: -24.002 Base-Backbone interact. energy: -0.082 local terms energy: -34.583689 where: bonds (distance) C4'-P energy: -8.849 bonds (distance) P-C4' energy: -9.650 flat angles C4'-P-C4' energy: -6.209 flat angles P-C4'-P energy: -5.116 tors. eta vs tors. theta energy: -4.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -69.650532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.650532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.650532 (E_RNA) where: Base-Base interactions energy: -29.761 where: short stacking energy: -29.649 Base-Backbone interact. energy: -0.001 local terms energy: -39.889037 where: bonds (distance) C4'-P energy: -8.741 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -7.508 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: -7.978 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: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -66.014717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.014717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.014717 (E_RNA) where: Base-Base interactions energy: -28.802 where: short stacking energy: -16.217 Base-Backbone interact. energy: 0.159 local terms energy: -37.371878 where: bonds (distance) C4'-P energy: -8.728 bonds (distance) P-C4' energy: -8.895 flat angles C4'-P-C4' energy: -9.391 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: -2.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -61.672085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.672085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.672085 (E_RNA) where: Base-Base interactions energy: -26.685 where: short stacking energy: -25.846 Base-Backbone interact. energy: -0.007 local terms energy: -34.979576 where: bonds (distance) C4'-P energy: -9.050 bonds (distance) P-C4' energy: -5.954 flat angles C4'-P-C4' energy: -9.412 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -4.046 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: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -61.889326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.889326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.889326 (E_RNA) where: Base-Base interactions energy: -24.411 where: short stacking energy: -20.944 Base-Backbone interact. energy: -0.002 local terms energy: -37.475659 where: bonds (distance) C4'-P energy: -7.064 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -8.067 flat angles P-C4'-P energy: -5.558 tors. eta vs tors. theta energy: -6.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -62.158831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.158831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.158831 (E_RNA) where: Base-Base interactions energy: -23.693 where: short stacking energy: -23.518 Base-Backbone interact. energy: -0.051 local terms energy: -38.415319 where: bonds (distance) C4'-P energy: -7.035 bonds (distance) P-C4' energy: -10.405 flat angles C4'-P-C4' energy: -6.616 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -6.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -46.829626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.829626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.829626 (E_RNA) where: Base-Base interactions energy: -16.089 where: short stacking energy: -16.089 Base-Backbone interact. energy: -0.074 local terms energy: -30.666025 where: bonds (distance) C4'-P energy: -7.461 bonds (distance) P-C4' energy: -10.000 flat angles C4'-P-C4' energy: -8.312 flat angles P-C4'-P energy: -4.169 tors. eta vs tors. theta energy: -0.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -45.273708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.273708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.273708 (E_RNA) where: Base-Base interactions energy: -21.901 where: short stacking energy: -21.901 Base-Backbone interact. energy: -0.070 local terms energy: -23.303086 where: bonds (distance) C4'-P energy: -5.462 bonds (distance) P-C4' energy: -8.228 flat angles C4'-P-C4' energy: -1.658 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -106.308591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.308591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.308591 (E_RNA) where: Base-Base interactions energy: -59.447 where: short stacking energy: -33.205 Base-Backbone interact. energy: -0.001 local terms energy: -46.860726 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -9.986 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -11.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -76.216976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.216976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.216976 (E_RNA) where: Base-Base interactions energy: -34.166 where: short stacking energy: -25.843 Base-Backbone interact. energy: -0.087 local terms energy: -41.964236 where: bonds (distance) C4'-P energy: -9.271 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -8.995 flat angles P-C4'-P energy: -5.631 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: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -99.822339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.822339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.822339 (E_RNA) where: Base-Base interactions energy: -58.519 where: short stacking energy: -31.152 Base-Backbone interact. energy: -0.116 local terms energy: -41.188029 where: bonds (distance) C4'-P energy: -8.517 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -9.634 flat angles P-C4'-P energy: -4.558 tors. eta vs tors. theta energy: -10.307 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: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -84.958399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.958399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.958399 (E_RNA) where: Base-Base interactions energy: -54.278 where: short stacking energy: -25.750 Base-Backbone interact. energy: -0.039 local terms energy: -30.641390 where: bonds (distance) C4'-P energy: -6.315 bonds (distance) P-C4' energy: -9.911 flat angles C4'-P-C4' energy: -6.396 flat angles P-C4'-P energy: -4.757 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -62.694777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.694777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.694777 (E_RNA) where: Base-Base interactions energy: -26.806 where: short stacking energy: -26.806 Base-Backbone interact. energy: -0.081 local terms energy: -35.807865 where: bonds (distance) C4'-P energy: -7.346 bonds (distance) P-C4' energy: -9.910 flat angles C4'-P-C4' energy: -10.360 flat angles P-C4'-P energy: -4.262 tors. eta vs tors. theta energy: -3.930 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: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -52.689669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.689669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.689669 (E_RNA) where: Base-Base interactions energy: -22.361 where: short stacking energy: -18.303 Base-Backbone interact. energy: -0.010 local terms energy: -30.318778 where: bonds (distance) C4'-P energy: -6.981 bonds (distance) P-C4' energy: -9.767 flat angles C4'-P-C4' energy: -10.128 flat angles P-C4'-P energy: -5.248 tors. eta vs tors. theta energy: 1.805 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: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -73.602366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.602366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.602366 (E_RNA) where: Base-Base interactions energy: -35.394 where: short stacking energy: -23.571 Base-Backbone interact. energy: -0.212 local terms energy: -37.996439 where: bonds (distance) C4'-P energy: -8.724 bonds (distance) P-C4' energy: -6.920 flat angles C4'-P-C4' energy: -10.475 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -4.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -48.166132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.166132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.166132 (E_RNA) where: Base-Base interactions energy: -22.040 where: short stacking energy: -13.688 Base-Backbone interact. energy: -0.116 local terms energy: -26.009904 where: bonds (distance) C4'-P energy: -8.377 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -4.899 flat angles P-C4'-P energy: -4.380 tors. eta vs tors. theta energy: -1.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -59.940143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.940143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.940143 (E_RNA) where: Base-Base interactions energy: -27.176 where: short stacking energy: -23.604 Base-Backbone interact. energy: -0.001 local terms energy: -32.762954 where: bonds (distance) C4'-P energy: -6.778 bonds (distance) P-C4' energy: -6.421 flat angles C4'-P-C4' energy: -9.914 flat angles P-C4'-P energy: -5.210 tors. eta vs tors. theta energy: -4.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -56.782453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.782453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.782453 (E_RNA) where: Base-Base interactions energy: -22.563 where: short stacking energy: -22.563 Base-Backbone interact. energy: 0.632 local terms energy: -34.851492 where: bonds (distance) C4'-P energy: -5.652 bonds (distance) P-C4' energy: -10.670 flat angles C4'-P-C4' energy: -6.619 flat angles P-C4'-P energy: -5.786 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: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -110.714929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.714929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.714929 (E_RNA) where: Base-Base interactions energy: -66.836 where: short stacking energy: -35.955 Base-Backbone interact. energy: -0.002 local terms energy: -43.876836 where: bonds (distance) C4'-P energy: -8.790 bonds (distance) P-C4' energy: -9.778 flat angles C4'-P-C4' energy: -8.697 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -9.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -85.990472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.990472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.990472 (E_RNA) where: Base-Base interactions energy: -43.416 where: short stacking energy: -30.120 Base-Backbone interact. energy: -0.154 local terms energy: -42.420216 where: bonds (distance) C4'-P energy: -9.556 bonds (distance) P-C4' energy: -8.652 flat angles C4'-P-C4' energy: -9.112 flat angles P-C4'-P energy: -5.657 tors. eta vs tors. theta energy: -9.444 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: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -106.545869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.545869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.545869 (E_RNA) where: Base-Base interactions energy: -70.447 where: short stacking energy: -28.062 Base-Backbone interact. energy: -0.431 local terms energy: -35.667746 where: bonds (distance) C4'-P energy: -9.234 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -7.451 flat angles P-C4'-P energy: -4.098 tors. eta vs tors. theta energy: -4.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -93.744427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.744427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.744427 (E_RNA) where: Base-Base interactions energy: -55.808 where: short stacking energy: -21.443 Base-Backbone interact. energy: -0.004 local terms energy: -37.931942 where: bonds (distance) C4'-P energy: -8.852 bonds (distance) P-C4' energy: -10.060 flat angles C4'-P-C4' energy: -9.846 flat angles P-C4'-P energy: -4.271 tors. eta vs tors. theta energy: -4.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -61.318336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.318336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.318336 (E_RNA) where: Base-Base interactions energy: -23.088 where: short stacking energy: -23.088 Base-Backbone interact. energy: -0.000 local terms energy: -38.230753 where: bonds (distance) C4'-P energy: -9.547 bonds (distance) P-C4' energy: -9.075 flat angles C4'-P-C4' energy: -9.284 flat angles P-C4'-P energy: -5.567 tors. eta vs tors. theta energy: -4.757 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: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -70.268612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.268612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.268612 (E_RNA) where: Base-Base interactions energy: -36.648 where: short stacking energy: -23.739 Base-Backbone interact. energy: -0.752 local terms energy: -32.868174 where: bonds (distance) C4'-P energy: -7.609 bonds (distance) P-C4' energy: -9.076 flat angles C4'-P-C4' energy: -6.023 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -2.663 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: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -54.943254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.943254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.943254 (E_RNA) where: Base-Base interactions energy: -23.583 where: short stacking energy: -23.583 Base-Backbone interact. energy: -0.108 local terms energy: -31.251619 where: bonds (distance) C4'-P energy: -5.623 bonds (distance) P-C4' energy: -8.886 flat angles C4'-P-C4' energy: -5.586 flat angles P-C4'-P energy: -4.010 tors. eta vs tors. theta energy: -7.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -62.109611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.109611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.109611 (E_RNA) where: Base-Base interactions energy: -23.283 where: short stacking energy: -23.283 Base-Backbone interact. energy: -0.025 local terms energy: -38.801164 where: bonds (distance) C4'-P energy: -8.704 bonds (distance) P-C4' energy: -8.979 flat angles C4'-P-C4' energy: -7.353 flat angles P-C4'-P energy: -5.296 tors. eta vs tors. theta energy: -8.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -57.015301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.015301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.015301 (E_RNA) where: Base-Base interactions energy: -23.827 where: short stacking energy: -22.780 Base-Backbone interact. energy: -0.278 local terms energy: -32.910375 where: bonds (distance) C4'-P energy: -7.361 bonds (distance) P-C4' energy: -9.079 flat angles C4'-P-C4' energy: -9.209 flat angles P-C4'-P energy: -5.446 tors. eta vs tors. theta energy: -1.815 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: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -53.250280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.250280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.250280 (E_RNA) where: Base-Base interactions energy: -24.954 where: short stacking energy: -17.537 Base-Backbone interact. energy: -0.008 local terms energy: -28.288876 where: bonds (distance) C4'-P energy: -6.591 bonds (distance) P-C4' energy: -8.006 flat angles C4'-P-C4' energy: -9.253 flat angles P-C4'-P energy: -3.388 tors. eta vs tors. theta energy: -1.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -107.561408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.561408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.561408 (E_RNA) where: Base-Base interactions energy: -66.456 where: short stacking energy: -37.073 Base-Backbone interact. energy: 0.388 local terms energy: -41.493557 where: bonds (distance) C4'-P energy: -8.161 bonds (distance) P-C4' energy: -10.168 flat angles C4'-P-C4' energy: -9.313 flat angles P-C4'-P energy: -5.812 tors. eta vs tors. theta energy: -8.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -100.765988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.765988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.765988 (E_RNA) where: Base-Base interactions energy: -58.819 where: short stacking energy: -33.031 Base-Backbone interact. energy: -0.819 local terms energy: -41.128658 where: bonds (distance) C4'-P energy: -6.766 bonds (distance) P-C4' energy: -7.352 flat angles C4'-P-C4' energy: -10.432 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -8.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -77.145389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.145389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.145389 (E_RNA) where: Base-Base interactions energy: -41.132 where: short stacking energy: -30.315 Base-Backbone interact. energy: -0.096 local terms energy: -35.917145 where: bonds (distance) C4'-P energy: -6.075 bonds (distance) P-C4' energy: -7.837 flat angles C4'-P-C4' energy: -9.347 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -5.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -67.192871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.192871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.192871 (E_RNA) where: Base-Base interactions energy: -31.470 where: short stacking energy: -19.667 Base-Backbone interact. energy: 0.042 local terms energy: -35.765040 where: bonds (distance) C4'-P energy: -6.641 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -5.853 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -5.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -62.390895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.390895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.390895 (E_RNA) where: Base-Base interactions energy: -24.889 where: short stacking energy: -24.889 Base-Backbone interact. energy: -0.075 local terms energy: -37.427602 where: bonds (distance) C4'-P energy: -6.633 bonds (distance) P-C4' energy: -10.226 flat angles C4'-P-C4' energy: -10.265 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: -3.976 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: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -61.438832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.438832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.438832 (E_RNA) where: Base-Base interactions energy: -28.477 where: short stacking energy: -19.005 Base-Backbone interact. energy: -0.003 local terms energy: -32.958935 where: bonds (distance) C4'-P energy: -8.687 bonds (distance) P-C4' energy: -9.242 flat angles C4'-P-C4' energy: -7.509 flat angles P-C4'-P energy: -3.514 tors. eta vs tors. theta energy: -4.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -58.062193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.062193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.062193 (E_RNA) where: Base-Base interactions energy: -21.872 where: short stacking energy: -18.179 Base-Backbone interact. energy: -0.131 local terms energy: -36.059337 where: bonds (distance) C4'-P energy: -7.043 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -6.945 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -4.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -59.287373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.287373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.287373 (E_RNA) where: Base-Base interactions energy: -20.515 where: short stacking energy: -20.515 Base-Backbone interact. energy: -0.009 local terms energy: -38.763722 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -9.521 flat angles C4'-P-C4' energy: -8.004 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -4.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -55.964562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.964562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.964562 (E_RNA) where: Base-Base interactions energy: -17.942 where: short stacking energy: -17.942 Base-Backbone interact. energy: -0.108 local terms energy: -37.914556 where: bonds (distance) C4'-P energy: -8.359 bonds (distance) P-C4' energy: -8.426 flat angles C4'-P-C4' energy: -7.021 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -6.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -43.586724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.586724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.586724 (E_RNA) where: Base-Base interactions energy: -21.018 where: short stacking energy: -14.055 Base-Backbone interact. energy: -0.162 local terms energy: -22.407502 where: bonds (distance) C4'-P energy: -6.820 bonds (distance) P-C4' energy: -9.665 flat angles C4'-P-C4' energy: -5.941 flat angles P-C4'-P energy: -3.866 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: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -110.033156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.033156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.033156 (E_RNA) where: Base-Base interactions energy: -67.943 where: short stacking energy: -30.403 Base-Backbone interact. energy: -0.506 local terms energy: -41.583661 where: bonds (distance) C4'-P energy: -8.497 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -8.172 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: -7.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -101.363274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.363274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.363274 (E_RNA) where: Base-Base interactions energy: -57.537 where: short stacking energy: -31.365 Base-Backbone interact. energy: -0.017 local terms energy: -43.808480 where: bonds (distance) C4'-P energy: -8.277 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -8.965 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: -9.315 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: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -67.518252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.518252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.518252 (E_RNA) where: Base-Base interactions energy: -29.507 where: short stacking energy: -29.507 Base-Backbone interact. energy: -0.006 local terms energy: -38.004998 where: bonds (distance) C4'-P energy: -8.152 bonds (distance) P-C4' energy: -9.245 flat angles C4'-P-C4' energy: -10.141 flat angles P-C4'-P energy: -4.652 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: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -75.712063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.712063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.712063 (E_RNA) where: Base-Base interactions energy: -33.003 where: short stacking energy: -30.324 Base-Backbone interact. energy: -0.001 local terms energy: -42.708234 where: bonds (distance) C4'-P energy: -5.962 bonds (distance) P-C4' energy: -7.579 flat angles C4'-P-C4' energy: -10.444 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -11.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -68.218675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.218675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.218675 (E_RNA) where: Base-Base interactions energy: -32.466 where: short stacking energy: -16.541 Base-Backbone interact. energy: -0.003 local terms energy: -35.749021 where: bonds (distance) C4'-P energy: -8.960 bonds (distance) P-C4' energy: -10.383 flat angles C4'-P-C4' energy: -8.841 flat angles P-C4'-P energy: -5.798 tors. eta vs tors. theta energy: -1.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -70.612365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.612365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.612365 (E_RNA) where: Base-Base interactions energy: -28.821 where: short stacking energy: -28.821 Base-Backbone interact. energy: -0.001 local terms energy: -41.791000 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -9.506 flat angles C4'-P-C4' energy: -10.229 flat angles P-C4'-P energy: -3.875 tors. eta vs tors. theta energy: -8.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -63.146502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.146502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.146502 (E_RNA) where: Base-Base interactions energy: -29.979 where: short stacking energy: -26.617 Base-Backbone interact. energy: -0.102 local terms energy: -33.064641 where: bonds (distance) C4'-P energy: -5.076 bonds (distance) P-C4' energy: -7.877 flat angles C4'-P-C4' energy: -9.099 flat angles P-C4'-P energy: -6.127 tors. eta vs tors. theta energy: -4.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -55.153871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.153871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.153871 (E_RNA) where: Base-Base interactions energy: -18.978 where: short stacking energy: -18.841 Base-Backbone interact. energy: -0.011 local terms energy: -36.164887 where: bonds (distance) C4'-P energy: -10.400 bonds (distance) P-C4' energy: -9.500 flat angles C4'-P-C4' energy: -10.073 flat angles P-C4'-P energy: -3.753 tors. eta vs tors. theta energy: -2.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -53.537920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.537920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.537920 (E_RNA) where: Base-Base interactions energy: -20.163 where: short stacking energy: -16.534 Base-Backbone interact. energy: -0.676 local terms energy: -32.699158 where: bonds (distance) C4'-P energy: -7.399 bonds (distance) P-C4' energy: -8.579 flat angles C4'-P-C4' energy: -7.804 flat angles P-C4'-P energy: -4.629 tors. eta vs tors. theta energy: -4.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -46.080326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.080326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.080326 (E_RNA) where: Base-Base interactions energy: -15.935 where: short stacking energy: -10.679 Base-Backbone interact. energy: -0.119 local terms energy: -30.026037 where: bonds (distance) C4'-P energy: -7.433 bonds (distance) P-C4' energy: -6.699 flat angles C4'-P-C4' energy: -8.772 flat angles P-C4'-P energy: -6.399 tors. eta vs tors. theta energy: -0.723 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: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -112.590077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.590077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.590077 (E_RNA) where: Base-Base interactions energy: -77.352 where: short stacking energy: -26.155 Base-Backbone interact. energy: -0.139 local terms energy: -35.099163 where: bonds (distance) C4'-P energy: -10.247 bonds (distance) P-C4' energy: -8.653 flat angles C4'-P-C4' energy: -7.901 flat angles P-C4'-P energy: -3.437 tors. eta vs tors. theta energy: -4.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -98.602926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.602926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.602926 (E_RNA) where: Base-Base interactions energy: -62.789 where: short stacking energy: -28.899 Base-Backbone interact. energy: -0.005 local terms energy: -35.809027 where: bonds (distance) C4'-P energy: -6.823 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -8.687 flat angles P-C4'-P energy: -1.601 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: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -70.141842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.141842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.141842 (E_RNA) where: Base-Base interactions energy: -35.278 where: short stacking energy: -31.238 Base-Backbone interact. energy: -0.001 local terms energy: -34.862662 where: bonds (distance) C4'-P energy: -7.271 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -9.726 flat angles P-C4'-P energy: -4.886 tors. eta vs tors. theta energy: -3.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -76.539302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.539302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.539302 (E_RNA) where: Base-Base interactions energy: -40.733 where: short stacking energy: -29.624 Base-Backbone interact. energy: -0.160 local terms energy: -35.645853 where: bonds (distance) C4'-P energy: -6.360 bonds (distance) P-C4' energy: -8.960 flat angles C4'-P-C4' energy: -8.789 flat angles P-C4'-P energy: -5.706 tors. eta vs tors. theta energy: -5.831 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: 233 Temperature: 1.100000 Total energy: -60.939962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.939962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.939962 (E_RNA) where: Base-Base interactions energy: -29.687 where: short stacking energy: -21.709 Base-Backbone interact. energy: 0.347 local terms energy: -31.600098 where: bonds (distance) C4'-P energy: -5.648 bonds (distance) P-C4' energy: -9.313 flat angles C4'-P-C4' energy: -7.304 flat angles P-C4'-P energy: -5.797 tors. eta vs tors. theta energy: -3.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -71.568540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.568540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.568540 (E_RNA) where: Base-Base interactions energy: -42.390 where: short stacking energy: -23.431 Base-Backbone interact. energy: -0.051 local terms energy: -29.127577 where: bonds (distance) C4'-P energy: -5.032 bonds (distance) P-C4' energy: -7.998 flat angles C4'-P-C4' energy: -6.528 flat angles P-C4'-P energy: -4.222 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: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -62.389208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.389208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.389208 (E_RNA) where: Base-Base interactions energy: -32.577 where: short stacking energy: -13.232 Base-Backbone interact. energy: -0.080 local terms energy: -29.732716 where: bonds (distance) C4'-P energy: -7.026 bonds (distance) P-C4' energy: -9.571 flat angles C4'-P-C4' energy: -9.983 flat angles P-C4'-P energy: -1.910 tors. eta vs tors. theta energy: -1.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -56.202670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.202670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.202670 (E_RNA) where: Base-Base interactions energy: -22.993 where: short stacking energy: -21.289 Base-Backbone interact. energy: -0.087 local terms energy: -33.123031 where: bonds (distance) C4'-P energy: -5.351 bonds (distance) P-C4' energy: -9.263 flat angles C4'-P-C4' energy: -8.986 flat angles P-C4'-P energy: -5.969 tors. eta vs tors. theta energy: -3.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -54.367114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.367114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.367114 (E_RNA) where: Base-Base interactions energy: -16.931 where: short stacking energy: -16.931 Base-Backbone interact. energy: -0.119 local terms energy: -37.316275 where: bonds (distance) C4'-P energy: -8.111 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -10.001 flat angles P-C4'-P energy: -5.561 tors. eta vs tors. theta energy: -5.006 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: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -46.826792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.826792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.826792 (E_RNA) where: Base-Base interactions energy: -14.143 where: short stacking energy: -14.143 Base-Backbone interact. energy: -0.018 local terms energy: -32.665191 where: bonds (distance) C4'-P energy: -6.240 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -4.099 flat angles P-C4'-P energy: -5.738 tors. eta vs tors. theta energy: -5.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -94.585651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.585651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.585651 (E_RNA) where: Base-Base interactions energy: -57.352 where: short stacking energy: -31.163 Base-Backbone interact. energy: -0.380 local terms energy: -36.854153 where: bonds (distance) C4'-P energy: -8.617 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -8.985 flat angles P-C4'-P energy: -2.074 tors. eta vs tors. theta energy: -6.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -110.861541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.861541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.861541 (E_RNA) where: Base-Base interactions energy: -78.688 where: short stacking energy: -28.516 Base-Backbone interact. energy: -0.325 local terms energy: -31.848731 where: bonds (distance) C4'-P energy: -7.781 bonds (distance) P-C4' energy: -9.263 flat angles C4'-P-C4' energy: -4.284 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: -3.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -73.868841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.868841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.868841 (E_RNA) where: Base-Base interactions energy: -38.642 where: short stacking energy: -23.387 Base-Backbone interact. energy: -0.006 local terms energy: -35.220330 where: bonds (distance) C4'-P energy: -9.652 bonds (distance) P-C4' energy: -9.322 flat angles C4'-P-C4' energy: -9.336 flat angles P-C4'-P energy: -3.847 tors. eta vs tors. theta energy: -3.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -100.651313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.651313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.651313 (E_RNA) where: Base-Base interactions energy: -60.817 where: short stacking energy: -38.217 Base-Backbone interact. energy: -0.224 local terms energy: -39.611047 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -10.626 flat angles C4'-P-C4' energy: -8.170 flat angles P-C4'-P energy: -2.001 tors. eta vs tors. theta energy: -9.221 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: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -59.217823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.217823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.217823 (E_RNA) where: Base-Base interactions energy: -22.370 where: short stacking energy: -22.370 Base-Backbone interact. energy: -0.082 local terms energy: -36.765766 where: bonds (distance) C4'-P energy: -8.252 bonds (distance) P-C4' energy: -7.935 flat angles C4'-P-C4' energy: -8.809 flat angles P-C4'-P energy: -4.887 tors. eta vs tors. theta energy: -6.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -57.703834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.703834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.703834 (E_RNA) where: Base-Base interactions energy: -30.241 where: short stacking energy: -14.253 Base-Backbone interact. energy: -0.026 local terms energy: -27.437276 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -8.988 flat angles C4'-P-C4' energy: -8.461 flat angles P-C4'-P energy: -2.961 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: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -56.356677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.356677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.356677 (E_RNA) where: Base-Base interactions energy: -18.990 where: short stacking energy: -18.990 Base-Backbone interact. energy: -0.079 local terms energy: -37.287496 where: bonds (distance) C4'-P energy: -6.443 bonds (distance) P-C4' energy: -10.380 flat angles C4'-P-C4' energy: -8.966 flat angles P-C4'-P energy: -5.891 tors. eta vs tors. theta energy: -5.608 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: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -50.118000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.118000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.118000 (E_RNA) where: Base-Base interactions energy: -17.187 where: short stacking energy: -17.187 Base-Backbone interact. energy: -0.018 local terms energy: -32.912767 where: bonds (distance) C4'-P energy: -10.765 bonds (distance) P-C4' energy: -8.693 flat angles C4'-P-C4' energy: -10.151 flat angles P-C4'-P energy: -1.665 tors. eta vs tors. theta energy: -1.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -56.215875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.215875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.215875 (E_RNA) where: Base-Base interactions energy: -26.433 where: short stacking energy: -12.755 Base-Backbone interact. energy: -0.114 local terms energy: -29.668633 where: bonds (distance) C4'-P energy: -7.371 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -8.242 flat angles P-C4'-P energy: -3.561 tors. eta vs tors. theta energy: -0.563 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: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -50.348215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.348215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.348215 (E_RNA) where: Base-Base interactions energy: -20.129 where: short stacking energy: -20.129 Base-Backbone interact. energy: -0.006 local terms energy: -30.213177 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -8.460 flat angles C4'-P-C4' energy: -7.298 flat angles P-C4'-P energy: -2.301 tors. eta vs tors. theta energy: -2.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -98.447254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.447254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.447254 (E_RNA) where: Base-Base interactions energy: -61.844 where: short stacking energy: -24.941 Base-Backbone interact. energy: -0.961 local terms energy: -35.641966 where: bonds (distance) C4'-P energy: -7.602 bonds (distance) P-C4' energy: -6.945 flat angles C4'-P-C4' energy: -10.022 flat angles P-C4'-P energy: -4.263 tors. eta vs tors. theta energy: -6.809 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: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -112.260238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.260238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.260238 (E_RNA) where: Base-Base interactions energy: -75.547 where: short stacking energy: -30.213 Base-Backbone interact. energy: -0.046 local terms energy: -36.667459 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -5.568 flat angles P-C4'-P energy: -5.236 tors. eta vs tors. theta energy: -5.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -74.983497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.983497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.983497 (E_RNA) where: Base-Base interactions energy: -33.107 where: short stacking energy: -32.107 Base-Backbone interact. energy: -0.005 local terms energy: -41.871277 where: bonds (distance) C4'-P energy: -8.943 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -10.442 flat angles P-C4'-P energy: -4.024 tors. eta vs tors. theta energy: -8.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -93.109804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.109804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.109804 (E_RNA) where: Base-Base interactions energy: -55.065 where: short stacking energy: -29.271 Base-Backbone interact. energy: -0.026 local terms energy: -38.018936 where: bonds (distance) C4'-P energy: -7.921 bonds (distance) P-C4' energy: -9.619 flat angles C4'-P-C4' energy: -7.485 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -4.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -62.164779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.164779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.164779 (E_RNA) where: Base-Base interactions energy: -26.222 where: short stacking energy: -21.197 Base-Backbone interact. energy: -0.217 local terms energy: -35.725974 where: bonds (distance) C4'-P energy: -9.611 bonds (distance) P-C4' energy: -8.294 flat angles C4'-P-C4' energy: -10.449 flat angles P-C4'-P energy: -5.079 tors. eta vs tors. theta energy: -2.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -68.718321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.718321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.718321 (E_RNA) where: Base-Base interactions energy: -28.031 where: short stacking energy: -25.832 Base-Backbone interact. energy: -0.001 local terms energy: -40.686610 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -9.978 flat angles C4'-P-C4' energy: -7.821 flat angles P-C4'-P energy: -4.564 tors. eta vs tors. theta energy: -8.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -49.128730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.128730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.128730 (E_RNA) where: Base-Base interactions energy: -26.507 where: short stacking energy: -16.181 Base-Backbone interact. energy: 1.143 local terms energy: -23.764696 where: bonds (distance) C4'-P energy: -8.276 bonds (distance) P-C4' energy: -8.816 flat angles C4'-P-C4' energy: -2.517 flat angles P-C4'-P energy: -4.186 tors. eta vs tors. theta energy: 0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -52.033737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.033737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.033737 (E_RNA) where: Base-Base interactions energy: -16.996 where: short stacking energy: -16.679 Base-Backbone interact. energy: -0.043 local terms energy: -34.994570 where: bonds (distance) C4'-P energy: -5.706 bonds (distance) P-C4' energy: -9.644 flat angles C4'-P-C4' energy: -9.586 flat angles P-C4'-P energy: -5.395 tors. eta vs tors. theta energy: -4.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -56.969172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.969172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.969172 (E_RNA) where: Base-Base interactions energy: -21.163 where: short stacking energy: -19.597 Base-Backbone interact. energy: -0.028 local terms energy: -35.778013 where: bonds (distance) C4'-P energy: -8.645 bonds (distance) P-C4' energy: -7.907 flat angles C4'-P-C4' energy: -7.847 flat angles P-C4'-P energy: -5.460 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: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -49.851321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.851321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.851321 (E_RNA) where: Base-Base interactions energy: -17.176 where: short stacking energy: -17.176 Base-Backbone interact. energy: -0.033 local terms energy: -32.642302 where: bonds (distance) C4'-P energy: -5.520 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -8.661 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: -4.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -108.338972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.338972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.338972 (E_RNA) where: Base-Base interactions energy: -69.767 where: short stacking energy: -31.004 Base-Backbone interact. energy: -1.316 local terms energy: -37.256005 where: bonds (distance) C4'-P energy: -9.084 bonds (distance) P-C4' energy: -7.488 flat angles C4'-P-C4' energy: -9.804 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: -4.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -93.678569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.678569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.678569 (E_RNA) where: Base-Base interactions energy: -56.801 where: short stacking energy: -23.831 Base-Backbone interact. energy: -0.067 local terms energy: -36.810350 where: bonds (distance) C4'-P energy: -8.571 bonds (distance) P-C4' energy: -8.203 flat angles C4'-P-C4' energy: -9.454 flat angles P-C4'-P energy: -5.780 tors. eta vs tors. theta energy: -4.802 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: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -79.242817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.242817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.242817 (E_RNA) where: Base-Base interactions energy: -41.102 where: short stacking energy: -23.000 Base-Backbone interact. energy: -0.018 local terms energy: -38.122163 where: bonds (distance) C4'-P energy: -8.392 bonds (distance) P-C4' energy: -9.925 flat angles C4'-P-C4' energy: -8.993 flat angles P-C4'-P energy: -5.721 tors. eta vs tors. theta energy: -5.090 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: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -63.327522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.327522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.327522 (E_RNA) where: Base-Base interactions energy: -28.978 where: short stacking energy: -22.371 Base-Backbone interact. energy: -0.151 local terms energy: -34.198514 where: bonds (distance) C4'-P energy: -7.594 bonds (distance) P-C4' energy: -8.365 flat angles C4'-P-C4' energy: -7.960 flat angles P-C4'-P energy: -4.790 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: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -86.574156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.574156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.574156 (E_RNA) where: Base-Base interactions energy: -52.107 where: short stacking energy: -23.920 Base-Backbone interact. energy: -0.110 local terms energy: -34.357557 where: bonds (distance) C4'-P energy: -6.965 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -6.706 flat angles P-C4'-P energy: -4.825 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: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -57.404433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.404433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.404433 (E_RNA) where: Base-Base interactions energy: -19.671 where: short stacking energy: -19.671 Base-Backbone interact. energy: -1.084 local terms energy: -36.649437 where: bonds (distance) C4'-P energy: -7.593 bonds (distance) P-C4' energy: -8.864 flat angles C4'-P-C4' energy: -10.723 flat angles P-C4'-P energy: -5.999 tors. eta vs tors. theta energy: -3.470 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: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -59.372637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.372637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.372637 (E_RNA) where: Base-Base interactions energy: -25.595 where: short stacking energy: -22.365 Base-Backbone interact. energy: -0.030 local terms energy: -33.747973 where: bonds (distance) C4'-P energy: -8.261 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -7.584 flat angles P-C4'-P energy: -6.436 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: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -56.411860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.411860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.411860 (E_RNA) where: Base-Base interactions energy: -30.810 where: short stacking energy: -13.896 Base-Backbone interact. energy: -0.182 local terms energy: -25.419970 where: bonds (distance) C4'-P energy: -5.462 bonds (distance) P-C4' energy: -9.049 flat angles C4'-P-C4' energy: -7.490 flat angles P-C4'-P energy: -3.263 tors. eta vs tors. theta energy: -0.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -48.706416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.706416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.706416 (E_RNA) where: Base-Base interactions energy: -16.568 where: short stacking energy: -16.568 Base-Backbone interact. energy: -0.001 local terms energy: -32.136801 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -5.298 flat angles P-C4'-P energy: -4.151 tors. eta vs tors. theta energy: -4.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -53.397514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.397514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.397514 (E_RNA) where: Base-Base interactions energy: -25.427 where: short stacking energy: -25.527 Base-Backbone interact. energy: -0.135 local terms energy: -27.835533 where: bonds (distance) C4'-P energy: -8.748 bonds (distance) P-C4' energy: -7.431 flat angles C4'-P-C4' energy: -7.275 flat angles P-C4'-P energy: 1.956 tors. eta vs tors. theta energy: -6.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -107.701244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.701244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.701244 (E_RNA) where: Base-Base interactions energy: -66.866 where: short stacking energy: -19.425 Base-Backbone interact. energy: -0.369 local terms energy: -40.465913 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -9.982 flat angles C4'-P-C4' energy: -9.089 flat angles P-C4'-P energy: -5.362 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: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -84.502461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.502461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.502461 (E_RNA) where: Base-Base interactions energy: -38.777 where: short stacking energy: -29.993 Base-Backbone interact. energy: -0.017 local terms energy: -45.708937 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -9.217 flat angles C4'-P-C4' energy: -10.919 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -7.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -97.338981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.338981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.338981 (E_RNA) where: Base-Base interactions energy: -65.179 where: short stacking energy: -26.853 Base-Backbone interact. energy: 0.963 local terms energy: -33.122710 where: bonds (distance) C4'-P energy: -8.802 bonds (distance) P-C4' energy: -8.350 flat angles C4'-P-C4' energy: -9.070 flat angles P-C4'-P energy: -2.747 tors. eta vs tors. theta energy: -4.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -89.338992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.338992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.338992 (E_RNA) where: Base-Base interactions energy: -50.119 where: short stacking energy: -30.191 Base-Backbone interact. energy: -0.378 local terms energy: -38.842628 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -9.373 flat angles C4'-P-C4' energy: -5.576 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -5.660 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: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -75.114541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.114541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.114541 (E_RNA) where: Base-Base interactions energy: -36.135 where: short stacking energy: -20.829 Base-Backbone interact. energy: -0.055 local terms energy: -38.924754 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -9.531 flat angles C4'-P-C4' energy: -9.667 flat angles P-C4'-P energy: -4.838 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: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -60.144277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.144277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.144277 (E_RNA) where: Base-Base interactions energy: -25.828 where: short stacking energy: -17.263 Base-Backbone interact. energy: -0.020 local terms energy: -34.296232 where: bonds (distance) C4'-P energy: -5.644 bonds (distance) P-C4' energy: -9.746 flat angles C4'-P-C4' energy: -7.900 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -4.764 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: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -90.826489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.826489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.826489 (E_RNA) where: Base-Base interactions energy: -50.976 where: short stacking energy: -23.104 Base-Backbone interact. energy: -0.010 local terms energy: -39.840537 where: bonds (distance) C4'-P energy: -7.250 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -10.648 flat angles P-C4'-P energy: -4.125 tors. eta vs tors. theta energy: -7.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -52.823834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.823834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.823834 (E_RNA) where: Base-Base interactions energy: -18.426 where: short stacking energy: -18.426 Base-Backbone interact. energy: -0.035 local terms energy: -34.362608 where: bonds (distance) C4'-P energy: -8.330 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -6.573 flat angles P-C4'-P energy: -5.963 tors. eta vs tors. theta energy: -3.309 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: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -57.526434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.526434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.526434 (E_RNA) where: Base-Base interactions energy: -25.608 where: short stacking energy: -25.608 Base-Backbone interact. energy: -0.022 local terms energy: -31.896347 where: bonds (distance) C4'-P energy: -7.361 bonds (distance) P-C4' energy: -7.407 flat angles C4'-P-C4' energy: -8.258 flat angles P-C4'-P energy: -6.084 tors. eta vs tors. theta energy: -2.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -51.301276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.301276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.301276 (E_RNA) where: Base-Base interactions energy: -11.944 where: short stacking energy: -11.944 Base-Backbone interact. energy: -0.114 local terms energy: -39.243164 where: bonds (distance) C4'-P energy: -10.153 bonds (distance) P-C4' energy: -11.120 flat angles C4'-P-C4' energy: -8.564 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -1.478 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: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -105.327155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.327155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.327155 (E_RNA) where: Base-Base interactions energy: -63.215 where: short stacking energy: -36.301 Base-Backbone interact. energy: -0.302 local terms energy: -41.809875 where: bonds (distance) C4'-P energy: -9.065 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -10.348 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -8.364 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: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -114.887001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.887001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.887001 (E_RNA) where: Base-Base interactions energy: -75.738 where: short stacking energy: -34.874 Base-Backbone interact. energy: -0.175 local terms energy: -38.974170 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -8.892 flat angles C4'-P-C4' energy: -6.454 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -6.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -101.808395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.808395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.808395 (E_RNA) where: Base-Base interactions energy: -60.779 where: short stacking energy: -32.563 Base-Backbone interact. energy: -0.152 local terms energy: -40.877634 where: bonds (distance) C4'-P energy: -6.671 bonds (distance) P-C4' energy: -8.591 flat angles C4'-P-C4' energy: -10.458 flat angles P-C4'-P energy: -6.927 tors. eta vs tors. theta energy: -8.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -68.252364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.252364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.252364 (E_RNA) where: Base-Base interactions energy: -26.633 where: short stacking energy: -26.633 Base-Backbone interact. energy: -0.368 local terms energy: -41.250594 where: bonds (distance) C4'-P energy: -8.881 bonds (distance) P-C4' energy: -9.570 flat angles C4'-P-C4' energy: -8.896 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -5.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -62.739189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.739189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.739189 (E_RNA) where: Base-Base interactions energy: -25.026 where: short stacking energy: -22.506 Base-Backbone interact. energy: -0.044 local terms energy: -37.669010 where: bonds (distance) C4'-P energy: -8.446 bonds (distance) P-C4' energy: -9.383 flat angles C4'-P-C4' energy: -8.397 flat angles P-C4'-P energy: -5.434 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -54.815979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.815979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.815979 (E_RNA) where: Base-Base interactions energy: -22.885 where: short stacking energy: -16.794 Base-Backbone interact. energy: -0.078 local terms energy: -31.853089 where: bonds (distance) C4'-P energy: -7.759 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -8.504 flat angles P-C4'-P energy: -2.958 tors. eta vs tors. theta energy: -2.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -58.524813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.524813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.524813 (E_RNA) where: Base-Base interactions energy: -24.887 where: short stacking energy: -24.119 Base-Backbone interact. energy: -0.051 local terms energy: -33.585932 where: bonds (distance) C4'-P energy: -8.315 bonds (distance) P-C4' energy: -6.774 flat angles C4'-P-C4' energy: -9.183 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -2.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -70.373416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.373416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.373416 (E_RNA) where: Base-Base interactions energy: -40.629 where: short stacking energy: -17.695 Base-Backbone interact. energy: -0.115 local terms energy: -29.629501 where: bonds (distance) C4'-P energy: -7.346 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -4.886 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -0.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -49.784155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.784155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.784155 (E_RNA) where: Base-Base interactions energy: -21.010 where: short stacking energy: -18.420 Base-Backbone interact. energy: 2.564 local terms energy: -31.338071 where: bonds (distance) C4'-P energy: -8.331 bonds (distance) P-C4' energy: -9.250 flat angles C4'-P-C4' energy: -7.605 flat angles P-C4'-P energy: -4.292 tors. eta vs tors. theta energy: -1.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -47.700902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.700902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.700902 (E_RNA) where: Base-Base interactions energy: -17.095 where: short stacking energy: -4.463 Base-Backbone interact. energy: -1.161 local terms energy: -29.445428 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -10.380 flat angles C4'-P-C4' energy: -7.545 flat angles P-C4'-P energy: -5.938 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: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -100.914872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.914872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.914872 (E_RNA) where: Base-Base interactions energy: -56.283 where: short stacking energy: -37.363 Base-Backbone interact. energy: -0.536 local terms energy: -44.095909 where: bonds (distance) C4'-P energy: -8.265 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -8.410 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -11.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -100.621552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.621552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.621552 (E_RNA) where: Base-Base interactions energy: -60.504 where: short stacking energy: -33.524 Base-Backbone interact. energy: -0.019 local terms energy: -40.098258 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -5.641 flat angles P-C4'-P energy: -5.396 tors. eta vs tors. theta energy: -8.020 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: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -94.275114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.275114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.275114 (E_RNA) where: Base-Base interactions energy: -55.466 where: short stacking energy: -20.042 Base-Backbone interact. energy: -0.008 local terms energy: -38.801367 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -9.077 flat angles C4'-P-C4' energy: -8.966 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -2.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -90.318395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.318395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.318395 (E_RNA) where: Base-Base interactions energy: -54.018 where: short stacking energy: -32.211 Base-Backbone interact. energy: -0.020 local terms energy: -36.279893 where: bonds (distance) C4'-P energy: -4.166 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -6.783 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -7.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -59.370568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.370568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.370568 (E_RNA) where: Base-Base interactions energy: -22.548 where: short stacking energy: -22.548 Base-Backbone interact. energy: -0.094 local terms energy: -36.728497 where: bonds (distance) C4'-P energy: -6.972 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -8.596 flat angles P-C4'-P energy: -4.691 tors. eta vs tors. theta energy: -5.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -51.585013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.585013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.585013 (E_RNA) where: Base-Base interactions energy: -16.879 where: short stacking energy: -15.845 Base-Backbone interact. energy: -0.056 local terms energy: -34.649938 where: bonds (distance) C4'-P energy: -9.067 bonds (distance) P-C4' energy: -10.323 flat angles C4'-P-C4' energy: -6.174 flat angles P-C4'-P energy: -5.116 tors. eta vs tors. theta energy: -3.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -52.227592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.227592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.227592 (E_RNA) where: Base-Base interactions energy: -16.931 where: short stacking energy: -14.876 Base-Backbone interact. energy: 3.054 local terms energy: -38.350793 where: bonds (distance) C4'-P energy: -9.262 bonds (distance) P-C4' energy: -9.367 flat angles C4'-P-C4' energy: -9.058 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -2.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -57.115297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.115297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.115297 (E_RNA) where: Base-Base interactions energy: -28.268 where: short stacking energy: -18.324 Base-Backbone interact. energy: -0.110 local terms energy: -28.738079 where: bonds (distance) C4'-P energy: -7.140 bonds (distance) P-C4' energy: -2.077 flat angles C4'-P-C4' energy: -9.347 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -3.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -60.773825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.773825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.773825 (E_RNA) where: Base-Base interactions energy: -23.370 where: short stacking energy: -23.103 Base-Backbone interact. energy: -0.133 local terms energy: -37.270378 where: bonds (distance) C4'-P energy: -7.433 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -8.730 flat angles P-C4'-P energy: -5.262 tors. eta vs tors. theta energy: -5.888 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: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -53.154759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.154759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.154759 (E_RNA) where: Base-Base interactions energy: -17.347 where: short stacking energy: -15.775 Base-Backbone interact. energy: -0.331 local terms energy: -35.477180 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -7.899 flat angles C4'-P-C4' energy: -8.981 flat angles P-C4'-P energy: -4.669 tors. eta vs tors. theta energy: -3.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -110.422532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.422532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.422532 (E_RNA) where: Base-Base interactions energy: -70.282 where: short stacking energy: -27.446 Base-Backbone interact. energy: -0.201 local terms energy: -39.938916 where: bonds (distance) C4'-P energy: -9.040 bonds (distance) P-C4' energy: -10.863 flat angles C4'-P-C4' energy: -10.435 flat angles P-C4'-P energy: -2.017 tors. eta vs tors. theta energy: -7.584 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: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -93.510307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.510307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.510307 (E_RNA) where: Base-Base interactions energy: -57.235 where: short stacking energy: -26.417 Base-Backbone interact. energy: -0.185 local terms energy: -36.090881 where: bonds (distance) C4'-P energy: -7.532 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -7.029 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: -5.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -103.673713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.673713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.673713 (E_RNA) where: Base-Base interactions energy: -66.410 where: short stacking energy: -31.311 Base-Backbone interact. energy: -0.123 local terms energy: -37.140103 where: bonds (distance) C4'-P energy: -8.392 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -8.500 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -4.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -94.106179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.106179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.106179 (E_RNA) where: Base-Base interactions energy: -58.433 where: short stacking energy: -29.948 Base-Backbone interact. energy: -0.051 local terms energy: -35.622045 where: bonds (distance) C4'-P energy: -7.051 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -9.606 flat angles P-C4'-P energy: -3.463 tors. eta vs tors. theta energy: -7.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -60.065821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.065821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.065821 (E_RNA) where: Base-Base interactions energy: -26.719 where: short stacking energy: -18.567 Base-Backbone interact. energy: 0.019 local terms energy: -33.365681 where: bonds (distance) C4'-P energy: -8.181 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -8.475 flat angles P-C4'-P energy: -5.656 tors. eta vs tors. theta energy: -0.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -55.249522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.249522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.249522 (E_RNA) where: Base-Base interactions energy: -21.867 where: short stacking energy: -21.867 Base-Backbone interact. energy: -0.101 local terms energy: -33.281907 where: bonds (distance) C4'-P energy: -8.355 bonds (distance) P-C4' energy: -8.008 flat angles C4'-P-C4' energy: -6.985 flat angles P-C4'-P energy: -4.629 tors. eta vs tors. theta energy: -5.304 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: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -54.109201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.109201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.109201 (E_RNA) where: Base-Base interactions energy: -19.121 where: short stacking energy: -17.514 Base-Backbone interact. energy: -0.361 local terms energy: -34.626588 where: bonds (distance) C4'-P energy: -7.531 bonds (distance) P-C4' energy: -7.337 flat angles C4'-P-C4' energy: -7.363 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -5.797 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: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -54.104869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.104869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.104869 (E_RNA) where: Base-Base interactions energy: -14.667 where: short stacking energy: -14.667 Base-Backbone interact. energy: -0.000 local terms energy: -39.437863 where: bonds (distance) C4'-P energy: -9.709 bonds (distance) P-C4' energy: -9.340 flat angles C4'-P-C4' energy: -6.788 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: -6.487 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: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -54.444209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.444209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.444209 (E_RNA) where: Base-Base interactions energy: -21.887 where: short stacking energy: -13.613 Base-Backbone interact. energy: -0.030 local terms energy: -32.526935 where: bonds (distance) C4'-P energy: -8.116 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -10.056 flat angles P-C4'-P energy: -2.938 tors. eta vs tors. theta energy: -0.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -47.840417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.840417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.840417 (E_RNA) where: Base-Base interactions energy: -14.096 where: short stacking energy: -14.041 Base-Backbone interact. energy: -0.565 local terms energy: -33.179345 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -10.376 flat angles C4'-P-C4' energy: -8.877 flat angles P-C4'-P energy: -4.562 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: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -89.289179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.289179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.289179 (E_RNA) where: Base-Base interactions energy: -46.073 where: short stacking energy: -33.801 Base-Backbone interact. energy: -0.001 local terms energy: -43.214828 where: bonds (distance) C4'-P energy: -8.613 bonds (distance) P-C4' energy: -9.597 flat angles C4'-P-C4' energy: -8.454 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -8.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -110.812627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.812627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.812627 (E_RNA) where: Base-Base interactions energy: -73.654 where: short stacking energy: -32.326 Base-Backbone interact. energy: -0.249 local terms energy: -36.909631 where: bonds (distance) C4'-P energy: -9.892 bonds (distance) P-C4' energy: -7.255 flat angles C4'-P-C4' energy: -9.654 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: -4.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -97.317421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.317421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.317421 (E_RNA) where: Base-Base interactions energy: -57.663 where: short stacking energy: -25.552 Base-Backbone interact. energy: -0.049 local terms energy: -39.605455 where: bonds (distance) C4'-P energy: -9.234 bonds (distance) P-C4' energy: -8.598 flat angles C4'-P-C4' energy: -8.388 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: -6.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -68.610846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.610846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.610846 (E_RNA) where: Base-Base interactions energy: -29.458 where: short stacking energy: -17.710 Base-Backbone interact. energy: 0.389 local terms energy: -39.542279 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -9.997 flat angles C4'-P-C4' energy: -9.813 flat angles P-C4'-P energy: -6.084 tors. eta vs tors. theta energy: -3.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -87.861889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.861889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.861889 (E_RNA) where: Base-Base interactions energy: -52.849 where: short stacking energy: -22.886 Base-Backbone interact. energy: -0.042 local terms energy: -34.970916 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -5.447 flat angles P-C4'-P energy: -4.599 tors. eta vs tors. theta energy: -3.904 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: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -50.949830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.949830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.949830 (E_RNA) where: Base-Base interactions energy: -17.618 where: short stacking energy: -17.618 Base-Backbone interact. energy: 0.019 local terms energy: -33.351594 where: bonds (distance) C4'-P energy: -10.123 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.705 flat angles P-C4'-P energy: -6.342 tors. eta vs tors. theta energy: -0.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -56.787028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.787028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.787028 (E_RNA) where: Base-Base interactions energy: -25.726 where: short stacking energy: -19.373 Base-Backbone interact. energy: -0.090 local terms energy: -30.970278 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -8.732 flat angles C4'-P-C4' energy: -8.618 flat angles P-C4'-P energy: -2.030 tors. eta vs tors. theta energy: -2.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -57.247260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.247260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.247260 (E_RNA) where: Base-Base interactions energy: -28.915 where: short stacking energy: -20.075 Base-Backbone interact. energy: -0.072 local terms energy: -28.259857 where: bonds (distance) C4'-P energy: -6.741 bonds (distance) P-C4' energy: -7.572 flat angles C4'-P-C4' energy: -6.448 flat angles P-C4'-P energy: -5.962 tors. eta vs tors. theta energy: -1.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -50.925142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.925142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.925142 (E_RNA) where: Base-Base interactions energy: -15.926 where: short stacking energy: -13.575 Base-Backbone interact. energy: -0.017 local terms energy: -34.982268 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -7.484 flat angles C4'-P-C4' energy: -9.424 flat angles P-C4'-P energy: -6.572 tors. eta vs tors. theta energy: -1.573 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: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -47.041221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.041221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.041221 (E_RNA) where: Base-Base interactions energy: -22.291 where: short stacking energy: -14.031 Base-Backbone interact. energy: -0.680 local terms energy: -24.070875 where: bonds (distance) C4'-P energy: -4.066 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -9.465 flat angles P-C4'-P energy: -1.875 tors. eta vs tors. theta energy: 0.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -119.259640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.259640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.259640 (E_RNA) where: Base-Base interactions energy: -82.964 where: short stacking energy: -34.428 Base-Backbone interact. energy: -0.302 local terms energy: -35.993879 where: bonds (distance) C4'-P energy: -6.090 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -8.397 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -5.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -83.822761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.822761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.822761 (E_RNA) where: Base-Base interactions energy: -50.113 where: short stacking energy: -30.116 Base-Backbone interact. energy: -0.007 local terms energy: -33.702720 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -5.567 flat angles C4'-P-C4' energy: -9.199 flat angles P-C4'-P energy: -5.091 tors. eta vs tors. theta energy: -3.792 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: 242 Temperature: 1.000000 Total energy: -99.340429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.340429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.340429 (E_RNA) where: Base-Base interactions energy: -61.958 where: short stacking energy: -34.386 Base-Backbone interact. energy: -0.119 local terms energy: -37.263016 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -11.138 flat angles C4'-P-C4' energy: -4.197 flat angles P-C4'-P energy: -5.984 tors. eta vs tors. theta energy: -6.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -63.581997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.581997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.581997 (E_RNA) where: Base-Base interactions energy: -31.812 where: short stacking energy: -21.809 Base-Backbone interact. energy: -0.146 local terms energy: -31.623819 where: bonds (distance) C4'-P energy: -7.429 bonds (distance) P-C4' energy: -7.164 flat angles C4'-P-C4' energy: -8.134 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -0.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -93.359562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.359562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.359562 (E_RNA) where: Base-Base interactions energy: -53.169 where: short stacking energy: -31.619 Base-Backbone interact. energy: -0.541 local terms energy: -39.649559 where: bonds (distance) C4'-P energy: -7.433 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -6.674 flat angles P-C4'-P energy: -5.921 tors. eta vs tors. theta energy: -9.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -60.357120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.357120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.357120 (E_RNA) where: Base-Base interactions energy: -22.501 where: short stacking energy: -22.501 Base-Backbone interact. energy: -0.024 local terms energy: -37.832127 where: bonds (distance) C4'-P energy: -9.510 bonds (distance) P-C4' energy: -8.526 flat angles C4'-P-C4' energy: -10.116 flat angles P-C4'-P energy: -3.619 tors. eta vs tors. theta energy: -6.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -56.074821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.074821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.074821 (E_RNA) where: Base-Base interactions energy: -20.318 where: short stacking energy: -19.565 Base-Backbone interact. energy: -0.285 local terms energy: -35.472073 where: bonds (distance) C4'-P energy: -9.883 bonds (distance) P-C4' energy: -6.807 flat angles C4'-P-C4' energy: -9.704 flat angles P-C4'-P energy: -4.439 tors. eta vs tors. theta energy: -4.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -60.944273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.944273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.944273 (E_RNA) where: Base-Base interactions energy: -35.121 where: short stacking energy: -15.920 Base-Backbone interact. energy: -0.005 local terms energy: -25.819141 where: bonds (distance) C4'-P energy: -6.111 bonds (distance) P-C4' energy: -7.993 flat angles C4'-P-C4' energy: -6.528 flat angles P-C4'-P energy: -5.601 tors. eta vs tors. theta energy: 0.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -55.474974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.474974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.474974 (E_RNA) where: Base-Base interactions energy: -30.546 where: short stacking energy: -12.384 Base-Backbone interact. energy: -0.098 local terms energy: -24.830907 where: bonds (distance) C4'-P energy: -8.534 bonds (distance) P-C4' energy: -5.883 flat angles C4'-P-C4' energy: -5.971 flat angles P-C4'-P energy: -4.223 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: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -50.864633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.864633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.864633 (E_RNA) where: Base-Base interactions energy: -17.981 where: short stacking energy: -17.981 Base-Backbone interact. energy: -0.000 local terms energy: -32.883714 where: bonds (distance) C4'-P energy: -8.972 bonds (distance) P-C4' energy: -4.198 flat angles C4'-P-C4' energy: -9.719 flat angles P-C4'-P energy: -3.964 tors. eta vs tors. theta energy: -6.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -117.676442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.676442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.676442 (E_RNA) where: Base-Base interactions energy: -78.146 where: short stacking energy: -34.318 Base-Backbone interact. energy: -0.109 local terms energy: -39.421548 where: bonds (distance) C4'-P energy: -8.980 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -8.491 flat angles P-C4'-P energy: -4.576 tors. eta vs tors. theta energy: -6.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -108.374032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.374032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.374032 (E_RNA) where: Base-Base interactions energy: -67.542 where: short stacking energy: -30.821 Base-Backbone interact. energy: -0.080 local terms energy: -40.752391 where: bonds (distance) C4'-P energy: -8.795 bonds (distance) P-C4' energy: -8.515 flat angles C4'-P-C4' energy: -8.774 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: -7.725 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: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -89.654531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.654531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.654531 (E_RNA) where: Base-Base interactions energy: -49.791 where: short stacking energy: -26.016 Base-Backbone interact. energy: -0.001 local terms energy: -39.862870 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -8.758 flat angles P-C4'-P energy: -4.615 tors. eta vs tors. theta energy: -5.504 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: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -90.549031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.549031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.549031 (E_RNA) where: Base-Base interactions energy: -58.268 where: short stacking energy: -29.671 Base-Backbone interact. energy: -0.006 local terms energy: -32.274950 where: bonds (distance) C4'-P energy: -5.216 bonds (distance) P-C4' energy: -7.677 flat angles C4'-P-C4' energy: -7.056 flat angles P-C4'-P energy: -4.053 tors. eta vs tors. theta energy: -8.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -68.916333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.916333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.916333 (E_RNA) where: Base-Base interactions energy: -32.370 where: short stacking energy: -21.041 Base-Backbone interact. energy: -0.093 local terms energy: -36.453035 where: bonds (distance) C4'-P energy: -8.315 bonds (distance) P-C4' energy: -8.486 flat angles C4'-P-C4' energy: -8.438 flat angles P-C4'-P energy: -5.106 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -51.877858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.877858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.877858 (E_RNA) where: Base-Base interactions energy: -21.727 where: short stacking energy: -20.798 Base-Backbone interact. energy: -0.178 local terms energy: -29.972554 where: bonds (distance) C4'-P energy: -8.624 bonds (distance) P-C4' energy: -8.019 flat angles C4'-P-C4' energy: -5.337 flat angles P-C4'-P energy: -5.329 tors. eta vs tors. theta energy: -2.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -58.704238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.704238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.704238 (E_RNA) where: Base-Base interactions energy: -18.493 where: short stacking energy: -18.493 Base-Backbone interact. energy: -0.006 local terms energy: -40.204945 where: bonds (distance) C4'-P energy: -8.501 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -7.881 flat angles P-C4'-P energy: -6.982 tors. eta vs tors. theta energy: -6.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -51.707304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.707304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.707304 (E_RNA) where: Base-Base interactions energy: -22.695 where: short stacking energy: -12.588 Base-Backbone interact. energy: -0.119 local terms energy: -28.893287 where: bonds (distance) C4'-P energy: -6.601 bonds (distance) P-C4' energy: -9.242 flat angles C4'-P-C4' energy: -7.782 flat angles P-C4'-P energy: -5.458 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: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -57.535863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.535863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.535863 (E_RNA) where: Base-Base interactions energy: -35.765 where: short stacking energy: -17.105 Base-Backbone interact. energy: -0.017 local terms energy: -21.754105 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -6.573 flat angles C4'-P-C4' energy: -5.171 flat angles P-C4'-P energy: -2.763 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: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -55.497442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.497442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.497442 (E_RNA) where: Base-Base interactions energy: -30.977 where: short stacking energy: -30.977 Base-Backbone interact. energy: -0.000 local terms energy: -24.519833 where: bonds (distance) C4'-P energy: -1.902 bonds (distance) P-C4' energy: -8.224 flat angles C4'-P-C4' energy: -6.613 flat angles P-C4'-P energy: -2.064 tors. eta vs tors. theta energy: -5.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -102.028824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.028824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.028824 (E_RNA) where: Base-Base interactions energy: -57.782 where: short stacking energy: -28.313 Base-Backbone interact. energy: 0.822 local terms energy: -45.068799 where: bonds (distance) C4'-P energy: -9.528 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -9.779 flat angles P-C4'-P energy: -5.108 tors. eta vs tors. theta energy: -10.440 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: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -112.626939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.626939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.626939 (E_RNA) where: Base-Base interactions energy: -80.801 where: short stacking energy: -36.240 Base-Backbone interact. energy: -0.015 local terms energy: -31.810762 where: bonds (distance) C4'-P energy: -8.223 bonds (distance) P-C4' energy: -6.591 flat angles C4'-P-C4' energy: -4.053 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -4.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -97.461679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.461679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.461679 (E_RNA) where: Base-Base interactions energy: -52.270 where: short stacking energy: -26.684 Base-Backbone interact. energy: -0.038 local terms energy: -45.154535 where: bonds (distance) C4'-P energy: -9.138 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -9.795 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -7.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -81.318761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.318761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.318761 (E_RNA) where: Base-Base interactions energy: -47.443 where: short stacking energy: -21.417 Base-Backbone interact. energy: -0.100 local terms energy: -33.775800 where: bonds (distance) C4'-P energy: -6.509 bonds (distance) P-C4' energy: -9.242 flat angles C4'-P-C4' energy: -8.005 flat angles P-C4'-P energy: -6.739 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: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -69.051950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.051950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.051950 (E_RNA) where: Base-Base interactions energy: -34.065 where: short stacking energy: -26.776 Base-Backbone interact. energy: -0.481 local terms energy: -34.506249 where: bonds (distance) C4'-P energy: -6.891 bonds (distance) P-C4' energy: -9.495 flat angles C4'-P-C4' energy: -7.738 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -3.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -60.566755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.566755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.566755 (E_RNA) where: Base-Base interactions energy: -28.892 where: short stacking energy: -24.876 Base-Backbone interact. energy: -0.002 local terms energy: -31.672968 where: bonds (distance) C4'-P energy: -6.067 bonds (distance) P-C4' energy: -9.144 flat angles C4'-P-C4' energy: -7.236 flat angles P-C4'-P energy: -5.282 tors. eta vs tors. theta energy: -3.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -58.419197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.419197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.419197 (E_RNA) where: Base-Base interactions energy: -23.542 where: short stacking energy: -23.542 Base-Backbone interact. energy: -0.022 local terms energy: -34.855567 where: bonds (distance) C4'-P energy: -6.964 bonds (distance) P-C4' energy: -9.217 flat angles C4'-P-C4' energy: -5.678 flat angles P-C4'-P energy: -5.782 tors. eta vs tors. theta energy: -7.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -63.001912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.001912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.001912 (E_RNA) where: Base-Base interactions energy: -29.039 where: short stacking energy: -15.690 Base-Backbone interact. energy: -0.177 local terms energy: -33.786024 where: bonds (distance) C4'-P energy: -8.400 bonds (distance) P-C4' energy: -9.337 flat angles C4'-P-C4' energy: -7.623 flat angles P-C4'-P energy: -4.155 tors. eta vs tors. theta energy: -4.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -51.771667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.771667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.771667 (E_RNA) where: Base-Base interactions energy: -20.573 where: short stacking energy: -15.946 Base-Backbone interact. energy: 0.824 local terms energy: -32.022713 where: bonds (distance) C4'-P energy: -8.766 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -8.731 flat angles P-C4'-P energy: -4.235 tors. eta vs tors. theta energy: 0.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -43.981800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.981800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.981800 (E_RNA) where: Base-Base interactions energy: -17.310 where: short stacking energy: -7.505 Base-Backbone interact. energy: -0.015 local terms energy: -26.656805 where: bonds (distance) C4'-P energy: -7.593 bonds (distance) P-C4' energy: -7.548 flat angles C4'-P-C4' energy: -9.393 flat angles P-C4'-P energy: -3.285 tors. eta vs tors. theta energy: 1.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -105.543460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.543460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.543460 (E_RNA) where: Base-Base interactions energy: -61.107 where: short stacking energy: -36.223 Base-Backbone interact. energy: -0.042 local terms energy: -44.395156 where: bonds (distance) C4'-P energy: -9.581 bonds (distance) P-C4' energy: -9.831 flat angles C4'-P-C4' energy: -9.750 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -7.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -114.090665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.090665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.090665 (E_RNA) where: Base-Base interactions energy: -80.826 where: short stacking energy: -31.265 Base-Backbone interact. energy: -0.051 local terms energy: -33.213231 where: bonds (distance) C4'-P energy: -9.043 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -9.400 flat angles P-C4'-P energy: -1.102 tors. eta vs tors. theta energy: -4.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -95.374649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.374649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.374649 (E_RNA) where: Base-Base interactions energy: -61.026 where: short stacking energy: -29.392 Base-Backbone interact. energy: -0.070 local terms energy: -34.278742 where: bonds (distance) C4'-P energy: -8.819 bonds (distance) P-C4' energy: -9.274 flat angles C4'-P-C4' energy: -6.281 flat angles P-C4'-P energy: -4.851 tors. eta vs tors. theta energy: -5.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -88.636671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.636671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.636671 (E_RNA) where: Base-Base interactions energy: -46.859 where: short stacking energy: -22.199 Base-Backbone interact. energy: -0.080 local terms energy: -41.697587 where: bonds (distance) C4'-P energy: -9.547 bonds (distance) P-C4' energy: -10.827 flat angles C4'-P-C4' energy: -11.028 flat angles P-C4'-P energy: -6.812 tors. eta vs tors. theta energy: -3.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -62.147401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.147401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.147401 (E_RNA) where: Base-Base interactions energy: -28.458 where: short stacking energy: -22.544 Base-Backbone interact. energy: -0.682 local terms energy: -33.007618 where: bonds (distance) C4'-P energy: -4.308 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -7.173 flat angles P-C4'-P energy: -6.641 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: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -64.366427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.366427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.366427 (E_RNA) where: Base-Base interactions energy: -24.974 where: short stacking energy: -24.974 Base-Backbone interact. energy: -0.010 local terms energy: -39.382553 where: bonds (distance) C4'-P energy: -8.898 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -8.347 flat angles P-C4'-P energy: -6.239 tors. eta vs tors. theta energy: -4.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -64.299927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.299927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.299927 (E_RNA) where: Base-Base interactions energy: -30.662 where: short stacking energy: -18.959 Base-Backbone interact. energy: -0.815 local terms energy: -32.823223 where: bonds (distance) C4'-P energy: -8.338 bonds (distance) P-C4' energy: -8.131 flat angles C4'-P-C4' energy: -7.545 flat angles P-C4'-P energy: -3.709 tors. eta vs tors. theta energy: -5.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -57.921587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.921587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.921587 (E_RNA) where: Base-Base interactions energy: -22.928 where: short stacking energy: -22.833 Base-Backbone interact. energy: -0.010 local terms energy: -34.983542 where: bonds (distance) C4'-P energy: -9.655 bonds (distance) P-C4' energy: -9.100 flat angles C4'-P-C4' energy: -3.940 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -4.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -52.647247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.647247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.647247 (E_RNA) where: Base-Base interactions energy: -19.476 where: short stacking energy: -19.476 Base-Backbone interact. energy: -0.022 local terms energy: -33.149409 where: bonds (distance) C4'-P energy: -8.003 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -9.155 flat angles P-C4'-P energy: -3.694 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: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -48.835059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.835059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.835059 (E_RNA) where: Base-Base interactions energy: -20.651 where: short stacking energy: -15.220 Base-Backbone interact. energy: 0.757 local terms energy: -28.940695 where: bonds (distance) C4'-P energy: -8.235 bonds (distance) P-C4' energy: -6.318 flat angles C4'-P-C4' energy: -6.445 flat angles P-C4'-P energy: -5.469 tors. eta vs tors. theta energy: -2.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -112.158816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.158816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.158816 (E_RNA) where: Base-Base interactions energy: -75.606 where: short stacking energy: -31.118 Base-Backbone interact. energy: -0.355 local terms energy: -36.197471 where: bonds (distance) C4'-P energy: -6.971 bonds (distance) P-C4' energy: -9.610 flat angles C4'-P-C4' energy: -9.598 flat angles P-C4'-P energy: -6.231 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: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -97.813302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.813302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.813302 (E_RNA) where: Base-Base interactions energy: -56.802 where: short stacking energy: -29.321 Base-Backbone interact. energy: -0.020 local terms energy: -40.991289 where: bonds (distance) C4'-P energy: -8.741 bonds (distance) P-C4' energy: -8.671 flat angles C4'-P-C4' energy: -8.582 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -7.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -99.813218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.813218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.813218 (E_RNA) where: Base-Base interactions energy: -58.085 where: short stacking energy: -31.016 Base-Backbone interact. energy: -0.001 local terms energy: -41.727163 where: bonds (distance) C4'-P energy: -9.390 bonds (distance) P-C4' energy: -9.830 flat angles C4'-P-C4' energy: -6.038 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: -9.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -97.627826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.627826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.627826 (E_RNA) where: Base-Base interactions energy: -60.355 where: short stacking energy: -24.560 Base-Backbone interact. energy: -0.002 local terms energy: -37.271414 where: bonds (distance) C4'-P energy: -8.678 bonds (distance) P-C4' energy: -10.619 flat angles C4'-P-C4' energy: -10.534 flat angles P-C4'-P energy: -2.784 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: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -54.560606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.560606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.560606 (E_RNA) where: Base-Base interactions energy: -20.791 where: short stacking energy: -20.791 Base-Backbone interact. energy: 0.087 local terms energy: -33.856709 where: bonds (distance) C4'-P energy: -8.595 bonds (distance) P-C4' energy: -9.538 flat angles C4'-P-C4' energy: -3.083 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -3.986 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: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -69.143913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.143913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.143913 (E_RNA) where: Base-Base interactions energy: -32.268 where: short stacking energy: -32.268 Base-Backbone interact. energy: -0.125 local terms energy: -36.751267 where: bonds (distance) C4'-P energy: -4.915 bonds (distance) P-C4' energy: -9.056 flat angles C4'-P-C4' energy: -8.557 flat angles P-C4'-P energy: -2.100 tors. eta vs tors. theta energy: -12.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -78.264647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.264647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.264647 (E_RNA) where: Base-Base interactions energy: -45.518 where: short stacking energy: -15.160 Base-Backbone interact. energy: 1.012 local terms energy: -33.759057 where: bonds (distance) C4'-P energy: -8.570 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -4.999 flat angles P-C4'-P energy: -5.324 tors. eta vs tors. theta energy: -4.207 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: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -70.775464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.775464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.775464 (E_RNA) where: Base-Base interactions energy: -31.336 where: short stacking energy: -31.336 Base-Backbone interact. energy: -0.000 local terms energy: -39.438765 where: bonds (distance) C4'-P energy: -8.881 bonds (distance) P-C4' energy: -5.539 flat angles C4'-P-C4' energy: -8.848 flat angles P-C4'-P energy: -6.204 tors. eta vs tors. theta energy: -9.966 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: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -55.776698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.776698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.776698 (E_RNA) where: Base-Base interactions energy: -24.316 where: short stacking energy: -19.295 Base-Backbone interact. energy: -0.012 local terms energy: -31.448240 where: bonds (distance) C4'-P energy: -8.313 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -4.530 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -4.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -48.806031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.806031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.806031 (E_RNA) where: Base-Base interactions energy: -22.585 where: short stacking energy: -13.243 Base-Backbone interact. energy: -0.123 local terms energy: -26.098197 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -7.703 flat angles C4'-P-C4' energy: -5.272 flat angles P-C4'-P energy: -3.450 tors. eta vs tors. theta energy: -1.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -106.269370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.269370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.269370 (E_RNA) where: Base-Base interactions energy: -62.117 where: short stacking energy: -27.376 Base-Backbone interact. energy: -0.458 local terms energy: -43.693951 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -10.398 flat angles C4'-P-C4' energy: -9.408 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -6.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -95.690165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.690165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.690165 (E_RNA) where: Base-Base interactions energy: -58.666 where: short stacking energy: -30.546 Base-Backbone interact. energy: -0.003 local terms energy: -37.021564 where: bonds (distance) C4'-P energy: -8.818 bonds (distance) P-C4' energy: -7.985 flat angles C4'-P-C4' energy: -7.770 flat angles P-C4'-P energy: -2.909 tors. eta vs tors. theta energy: -9.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -104.222117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.222117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.222117 (E_RNA) where: Base-Base interactions energy: -69.450 where: short stacking energy: -34.362 Base-Backbone interact. energy: -0.083 local terms energy: -34.689591 where: bonds (distance) C4'-P energy: -9.126 bonds (distance) P-C4' energy: -8.978 flat angles C4'-P-C4' energy: -7.592 flat angles P-C4'-P energy: -4.249 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: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -94.234380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.234380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.234380 (E_RNA) where: Base-Base interactions energy: -54.566 where: short stacking energy: -25.860 Base-Backbone interact. energy: -0.000 local terms energy: -39.667995 where: bonds (distance) C4'-P energy: -8.832 bonds (distance) P-C4' energy: -9.566 flat angles C4'-P-C4' energy: -8.705 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: -5.735 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: 247 Temperature: 1.100000 Total energy: -69.082743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.082743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.082743 (E_RNA) where: Base-Base interactions energy: -32.619 where: short stacking energy: -25.676 Base-Backbone interact. energy: -0.001 local terms energy: -36.463135 where: bonds (distance) C4'-P energy: -6.459 bonds (distance) P-C4' energy: -11.607 flat angles C4'-P-C4' energy: -5.789 flat angles P-C4'-P energy: -4.457 tors. eta vs tors. theta energy: -8.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -64.064068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.064068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.064068 (E_RNA) where: Base-Base interactions energy: -28.749 where: short stacking energy: -19.569 Base-Backbone interact. energy: -0.125 local terms energy: -35.189816 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -10.649 flat angles C4'-P-C4' energy: -6.331 flat angles P-C4'-P energy: -5.710 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: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -61.742498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.742498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.742498 (E_RNA) where: Base-Base interactions energy: -26.498 where: short stacking energy: -26.498 Base-Backbone interact. energy: -0.001 local terms energy: -35.243545 where: bonds (distance) C4'-P energy: -7.428 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -6.317 flat angles P-C4'-P energy: -5.024 tors. eta vs tors. theta energy: -7.874 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: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -58.410751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.410751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.410751 (E_RNA) where: Base-Base interactions energy: -23.159 where: short stacking energy: -22.857 Base-Backbone interact. energy: -0.000 local terms energy: -35.252147 where: bonds (distance) C4'-P energy: -8.661 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -5.172 flat angles P-C4'-P energy: -4.037 tors. eta vs tors. theta energy: -6.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -51.681549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.681549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.681549 (E_RNA) where: Base-Base interactions energy: -14.826 where: short stacking energy: -14.826 Base-Backbone interact. energy: -0.090 local terms energy: -36.765952 where: bonds (distance) C4'-P energy: -5.988 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -7.260 flat angles P-C4'-P energy: -6.950 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: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -52.781272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.781272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.781272 (E_RNA) where: Base-Base interactions energy: -20.266 where: short stacking energy: -18.466 Base-Backbone interact. energy: 0.329 local terms energy: -32.844037 where: bonds (distance) C4'-P energy: -8.790 bonds (distance) P-C4' energy: -7.576 flat angles C4'-P-C4' energy: -7.314 flat angles P-C4'-P energy: -5.206 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: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -114.342072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.342072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.342072 (E_RNA) where: Base-Base interactions energy: -75.448 where: short stacking energy: -27.463 Base-Backbone interact. energy: -0.097 local terms energy: -38.797045 where: bonds (distance) C4'-P energy: -8.443 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -7.745 flat angles P-C4'-P energy: -5.044 tors. eta vs tors. theta energy: -6.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -105.238820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.238820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.238820 (E_RNA) where: Base-Base interactions energy: -62.434 where: short stacking energy: -32.283 Base-Backbone interact. energy: -0.001 local terms energy: -42.803550 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -11.095 flat angles P-C4'-P energy: -5.712 tors. eta vs tors. theta energy: -7.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -101.841587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.841587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.841587 (E_RNA) where: Base-Base interactions energy: -61.302 where: short stacking energy: -31.613 Base-Backbone interact. energy: -0.126 local terms energy: -40.413538 where: bonds (distance) C4'-P energy: -7.556 bonds (distance) P-C4' energy: -9.803 flat angles C4'-P-C4' energy: -9.558 flat angles P-C4'-P energy: -6.238 tors. eta vs tors. theta energy: -7.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -98.613460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.613460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.613460 (E_RNA) where: Base-Base interactions energy: -59.887 where: short stacking energy: -28.144 Base-Backbone interact. energy: -0.005 local terms energy: -38.722027 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -7.090 flat angles C4'-P-C4' energy: -9.572 flat angles P-C4'-P energy: -4.654 tors. eta vs tors. theta energy: -7.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -61.041655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.041655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.041655 (E_RNA) where: Base-Base interactions energy: -28.724 where: short stacking energy: -11.117 Base-Backbone interact. energy: -1.248 local terms energy: -31.069412 where: bonds (distance) C4'-P energy: -8.818 bonds (distance) P-C4' energy: -9.500 flat angles C4'-P-C4' energy: -7.800 flat angles P-C4'-P energy: -6.841 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: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -54.591024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.591024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.591024 (E_RNA) where: Base-Base interactions energy: -16.771 where: short stacking energy: -16.771 Base-Backbone interact. energy: -0.061 local terms energy: -37.759464 where: bonds (distance) C4'-P energy: -9.085 bonds (distance) P-C4' energy: -8.490 flat angles C4'-P-C4' energy: -9.655 flat angles P-C4'-P energy: -6.317 tors. eta vs tors. theta energy: -4.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -60.432910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.432910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.432910 (E_RNA) where: Base-Base interactions energy: -22.087 where: short stacking energy: -22.087 Base-Backbone interact. energy: -0.096 local terms energy: -38.249310 where: bonds (distance) C4'-P energy: -5.101 bonds (distance) P-C4' energy: -10.888 flat angles C4'-P-C4' energy: -10.042 flat angles P-C4'-P energy: -5.738 tors. eta vs tors. theta energy: -6.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -53.281030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.281030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.281030 (E_RNA) where: Base-Base interactions energy: -24.411 where: short stacking energy: -17.531 Base-Backbone interact. energy: -0.098 local terms energy: -28.772161 where: bonds (distance) C4'-P energy: -9.581 bonds (distance) P-C4' energy: -9.055 flat angles C4'-P-C4' energy: -8.122 flat angles P-C4'-P energy: -4.062 tors. eta vs tors. theta energy: 2.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -52.540138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.540138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.540138 (E_RNA) where: Base-Base interactions energy: -26.169 where: short stacking energy: -10.110 Base-Backbone interact. energy: 0.198 local terms energy: -26.569416 where: bonds (distance) C4'-P energy: -4.939 bonds (distance) P-C4' energy: -7.417 flat angles C4'-P-C4' energy: -9.484 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: 2.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -47.004250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.004250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.004250 (E_RNA) where: Base-Base interactions energy: -22.324 where: short stacking energy: -17.045 Base-Backbone interact. energy: -0.054 local terms energy: -24.626713 where: bonds (distance) C4'-P energy: -5.616 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -5.817 flat angles P-C4'-P energy: -4.376 tors. eta vs tors. theta energy: 0.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -117.826989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.826989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.826989 (E_RNA) where: Base-Base interactions energy: -80.371 where: short stacking energy: -30.471 Base-Backbone interact. energy: -0.179 local terms energy: -37.277339 where: bonds (distance) C4'-P energy: -9.138 bonds (distance) P-C4' energy: -7.688 flat angles C4'-P-C4' energy: -7.815 flat angles P-C4'-P energy: -4.888 tors. eta vs tors. theta energy: -7.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -102.839878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.839878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.839878 (E_RNA) where: Base-Base interactions energy: -58.610 where: short stacking energy: -30.891 Base-Backbone interact. energy: -0.241 local terms energy: -43.989284 where: bonds (distance) C4'-P energy: -8.919 bonds (distance) P-C4' energy: -9.672 flat angles C4'-P-C4' energy: -9.324 flat angles P-C4'-P energy: -6.183 tors. eta vs tors. theta energy: -9.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -100.004069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.004069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.004069 (E_RNA) where: Base-Base interactions energy: -60.589 where: short stacking energy: -30.802 Base-Backbone interact. energy: -0.008 local terms energy: -39.407368 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -9.925 flat angles C4'-P-C4' energy: -8.954 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -3.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -85.568970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.568970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.568970 (E_RNA) where: Base-Base interactions energy: -47.110 where: short stacking energy: -24.033 Base-Backbone interact. energy: -0.084 local terms energy: -38.374877 where: bonds (distance) C4'-P energy: -9.033 bonds (distance) P-C4' energy: -8.389 flat angles C4'-P-C4' energy: -9.140 flat angles P-C4'-P energy: -6.582 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: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -62.268510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.268510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.268510 (E_RNA) where: Base-Base interactions energy: -29.668 where: short stacking energy: -25.000 Base-Backbone interact. energy: -0.034 local terms energy: -32.566100 where: bonds (distance) C4'-P energy: -7.901 bonds (distance) P-C4' energy: -8.454 flat angles C4'-P-C4' energy: -6.668 flat angles P-C4'-P energy: -5.510 tors. eta vs tors. theta energy: -4.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -55.804638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.804638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.804638 (E_RNA) where: Base-Base interactions energy: -18.933 where: short stacking energy: -15.962 Base-Backbone interact. energy: -0.167 local terms energy: -36.704170 where: bonds (distance) C4'-P energy: -9.404 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -6.203 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -2.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -68.176859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.176859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.176859 (E_RNA) where: Base-Base interactions energy: -32.384 where: short stacking energy: -30.883 Base-Backbone interact. energy: -0.001 local terms energy: -35.792251 where: bonds (distance) C4'-P energy: -5.645 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -7.007 flat angles P-C4'-P energy: -4.463 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: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -55.600834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.600834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.600834 (E_RNA) where: Base-Base interactions energy: -20.308 where: short stacking energy: -18.393 Base-Backbone interact. energy: -0.001 local terms energy: -35.291958 where: bonds (distance) C4'-P energy: -9.895 bonds (distance) P-C4' energy: -9.383 flat angles C4'-P-C4' energy: -7.456 flat angles P-C4'-P energy: -6.066 tors. eta vs tors. theta energy: -2.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -55.419248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.419248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.419248 (E_RNA) where: Base-Base interactions energy: -18.512 where: short stacking energy: -18.431 Base-Backbone interact. energy: -0.392 local terms energy: -36.515252 where: bonds (distance) C4'-P energy: -10.756 bonds (distance) P-C4' energy: -9.742 flat angles C4'-P-C4' energy: -6.883 flat angles P-C4'-P energy: -4.667 tors. eta vs tors. theta energy: -4.467 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: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -47.612121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.612121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.612121 (E_RNA) where: Base-Base interactions energy: -19.565 where: short stacking energy: -17.094 Base-Backbone interact. energy: -0.097 local terms energy: -27.950382 where: bonds (distance) C4'-P energy: -9.572 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -3.899 flat angles P-C4'-P energy: -3.937 tors. eta vs tors. theta energy: -0.381 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: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -107.071053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.071053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.071053 (E_RNA) where: Base-Base interactions energy: -68.684 where: short stacking energy: -35.336 Base-Backbone interact. energy: -0.013 local terms energy: -38.374157 where: bonds (distance) C4'-P energy: -7.396 bonds (distance) P-C4' energy: -9.833 flat angles C4'-P-C4' energy: -6.759 flat angles P-C4'-P energy: -4.790 tors. eta vs tors. theta energy: -9.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -114.917561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.917561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.917561 (E_RNA) where: Base-Base interactions energy: -80.878 where: short stacking energy: -32.863 Base-Backbone interact. energy: -0.039 local terms energy: -34.000583 where: bonds (distance) C4'-P energy: -8.335 bonds (distance) P-C4' energy: -6.728 flat angles C4'-P-C4' energy: -6.328 flat angles P-C4'-P energy: -6.165 tors. eta vs tors. theta energy: -6.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -95.003352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.003352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.003352 (E_RNA) where: Base-Base interactions energy: -57.673 where: short stacking energy: -31.373 Base-Backbone interact. energy: -0.001 local terms energy: -37.329511 where: bonds (distance) C4'-P energy: -8.103 bonds (distance) P-C4' energy: -9.834 flat angles C4'-P-C4' energy: -8.996 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -4.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -90.238970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.238970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.238970 (E_RNA) where: Base-Base interactions energy: -54.417 where: short stacking energy: -29.609 Base-Backbone interact. energy: -0.437 local terms energy: -35.385645 where: bonds (distance) C4'-P energy: -6.818 bonds (distance) P-C4' energy: -9.865 flat angles C4'-P-C4' energy: -8.467 flat angles P-C4'-P energy: -5.769 tors. eta vs tors. theta energy: -4.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -60.721030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.721030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.721030 (E_RNA) where: Base-Base interactions energy: -25.873 where: short stacking energy: -21.754 Base-Backbone interact. energy: -0.003 local terms energy: -34.844756 where: bonds (distance) C4'-P energy: -8.319 bonds (distance) P-C4' energy: -7.265 flat angles C4'-P-C4' energy: -10.105 flat angles P-C4'-P energy: -4.159 tors. eta vs tors. theta energy: -4.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -65.439027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.439027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.439027 (E_RNA) where: Base-Base interactions energy: -33.088 where: short stacking energy: -14.442 Base-Backbone interact. energy: -0.023 local terms energy: -32.327949 where: bonds (distance) C4'-P energy: -6.438 bonds (distance) P-C4' energy: -8.690 flat angles C4'-P-C4' energy: -9.046 flat angles P-C4'-P energy: -7.216 tors. eta vs tors. theta energy: -0.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -51.382803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.382803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.382803 (E_RNA) where: Base-Base interactions energy: -20.993 where: short stacking energy: -20.564 Base-Backbone interact. energy: -0.085 local terms energy: -30.304787 where: bonds (distance) C4'-P energy: -8.551 bonds (distance) P-C4' energy: -6.613 flat angles C4'-P-C4' energy: -7.954 flat angles P-C4'-P energy: -5.385 tors. eta vs tors. theta energy: -1.802 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: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -62.069127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.069127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.069127 (E_RNA) where: Base-Base interactions energy: -33.418 where: short stacking energy: -23.716 Base-Backbone interact. energy: -0.214 local terms energy: -28.437034 where: bonds (distance) C4'-P energy: -7.014 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -8.447 flat angles P-C4'-P energy: -4.335 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: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -47.990559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.990559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.990559 (E_RNA) where: Base-Base interactions energy: -26.063 where: short stacking energy: -13.782 Base-Backbone interact. energy: -0.471 local terms energy: -21.457322 where: bonds (distance) C4'-P energy: -5.313 bonds (distance) P-C4' energy: -4.392 flat angles C4'-P-C4' energy: -8.136 flat angles P-C4'-P energy: -1.857 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: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -51.408344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.408344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.408344 (E_RNA) where: Base-Base interactions energy: -17.520 where: short stacking energy: -17.520 Base-Backbone interact. energy: -0.032 local terms energy: -33.856831 where: bonds (distance) C4'-P energy: -10.765 bonds (distance) P-C4' energy: -7.414 flat angles C4'-P-C4' energy: -8.977 flat angles P-C4'-P energy: -2.472 tors. eta vs tors. theta energy: -4.229 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: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -102.955715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.955715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.955715 (E_RNA) where: Base-Base interactions energy: -63.265 where: short stacking energy: -32.691 Base-Backbone interact. energy: -0.002 local terms energy: -39.689199 where: bonds (distance) C4'-P energy: -8.128 bonds (distance) P-C4' energy: -8.134 flat angles C4'-P-C4' energy: -8.462 flat angles P-C4'-P energy: -4.965 tors. eta vs tors. theta energy: -10.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -105.399483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.399483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.399483 (E_RNA) where: Base-Base interactions energy: -69.748 where: short stacking energy: -27.486 Base-Backbone interact. energy: -0.198 local terms energy: -35.453509 where: bonds (distance) C4'-P energy: -8.952 bonds (distance) P-C4' energy: -7.714 flat angles C4'-P-C4' energy: -8.715 flat angles P-C4'-P energy: -6.469 tors. eta vs tors. theta energy: -3.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -99.522542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.522542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.522542 (E_RNA) where: Base-Base interactions energy: -60.541 where: short stacking energy: -32.376 Base-Backbone interact. energy: 0.868 local terms energy: -39.849491 where: bonds (distance) C4'-P energy: -9.404 bonds (distance) P-C4' energy: -9.936 flat angles C4'-P-C4' energy: -7.769 flat angles P-C4'-P energy: -4.705 tors. eta vs tors. theta energy: -8.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -78.374225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.374225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.374225 (E_RNA) where: Base-Base interactions energy: -38.640 where: short stacking energy: -30.923 Base-Backbone interact. energy: -0.001 local terms energy: -39.734071 where: bonds (distance) C4'-P energy: -8.019 bonds (distance) P-C4' energy: -9.758 flat angles C4'-P-C4' energy: -9.959 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -4.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -81.246177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.246177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.246177 (E_RNA) where: Base-Base interactions energy: -49.175 where: short stacking energy: -24.906 Base-Backbone interact. energy: 0.412 local terms energy: -32.483702 where: bonds (distance) C4'-P energy: -7.522 bonds (distance) P-C4' energy: -5.279 flat angles C4'-P-C4' energy: -10.458 flat angles P-C4'-P energy: -3.353 tors. eta vs tors. theta energy: -5.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -76.999140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.999140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.999140 (E_RNA) where: Base-Base interactions energy: -42.085 where: short stacking energy: -24.908 Base-Backbone interact. energy: -0.015 local terms energy: -34.898829 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -7.179 flat angles P-C4'-P energy: -4.081 tors. eta vs tors. theta energy: -7.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -54.720854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.720854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.720854 (E_RNA) where: Base-Base interactions energy: -22.399 where: short stacking energy: -19.478 Base-Backbone interact. energy: -0.121 local terms energy: -32.200032 where: bonds (distance) C4'-P energy: -9.441 bonds (distance) P-C4' energy: -7.098 flat angles C4'-P-C4' energy: -4.834 flat angles P-C4'-P energy: -5.558 tors. eta vs tors. theta energy: -5.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -51.009439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.009439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.009439 (E_RNA) where: Base-Base interactions energy: -19.989 where: short stacking energy: -14.440 Base-Backbone interact. energy: -0.002 local terms energy: -31.018259 where: bonds (distance) C4'-P energy: -8.774 bonds (distance) P-C4' energy: -6.975 flat angles C4'-P-C4' energy: -10.216 flat angles P-C4'-P energy: -3.199 tors. eta vs tors. theta energy: -1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -47.153512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.153512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.153512 (E_RNA) where: Base-Base interactions energy: -15.815 where: short stacking energy: -15.815 Base-Backbone interact. energy: -0.864 local terms energy: -30.474309 where: bonds (distance) C4'-P energy: -7.726 bonds (distance) P-C4' energy: -8.816 flat angles C4'-P-C4' energy: -7.491 flat angles P-C4'-P energy: -3.201 tors. eta vs tors. theta energy: -3.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -53.719906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.719906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.719906 (E_RNA) where: Base-Base interactions energy: -19.703 where: short stacking energy: -17.576 Base-Backbone interact. energy: -0.176 local terms energy: -33.840400 where: bonds (distance) C4'-P energy: -4.170 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -10.036 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -4.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -93.654058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.654058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.654058 (E_RNA) where: Base-Base interactions energy: -53.899 where: short stacking energy: -26.884 Base-Backbone interact. energy: -0.145 local terms energy: -39.610124 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -9.433 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: -2.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -104.493754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.493754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.493754 (E_RNA) where: Base-Base interactions energy: -61.121 where: short stacking energy: -31.360 Base-Backbone interact. energy: -0.000 local terms energy: -43.372844 where: bonds (distance) C4'-P energy: -9.332 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -10.651 flat angles P-C4'-P energy: -5.202 tors. eta vs tors. theta energy: -8.871 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: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -87.651218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.651218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.651218 (E_RNA) where: Base-Base interactions energy: -50.746 where: short stacking energy: -19.612 Base-Backbone interact. energy: -0.114 local terms energy: -36.791113 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -8.346 flat angles C4'-P-C4' energy: -7.759 flat angles P-C4'-P energy: -4.845 tors. eta vs tors. theta energy: -5.735 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: 252 Temperature: 1.050000 Total energy: -57.969507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.969507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.969507 (E_RNA) where: Base-Base interactions energy: -25.974 where: short stacking energy: -24.343 Base-Backbone interact. energy: -0.480 local terms energy: -31.515830 where: bonds (distance) C4'-P energy: -5.126 bonds (distance) P-C4' energy: -10.133 flat angles C4'-P-C4' energy: -5.723 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -2.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -62.870364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.870364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.870364 (E_RNA) where: Base-Base interactions energy: -27.955 where: short stacking energy: -26.901 Base-Backbone interact. energy: -0.001 local terms energy: -34.914703 where: bonds (distance) C4'-P energy: -9.920 bonds (distance) P-C4' energy: -9.267 flat angles C4'-P-C4' energy: -2.195 flat angles P-C4'-P energy: -7.109 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: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -56.312347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.312347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.312347 (E_RNA) where: Base-Base interactions energy: -22.663 where: short stacking energy: -20.036 Base-Backbone interact. energy: -0.001 local terms energy: -33.648777 where: bonds (distance) C4'-P energy: -7.043 bonds (distance) P-C4' energy: -10.091 flat angles C4'-P-C4' energy: -7.970 flat angles P-C4'-P energy: -5.476 tors. eta vs tors. theta energy: -3.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -54.573827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.573827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.573827 (E_RNA) where: Base-Base interactions energy: -19.898 where: short stacking energy: -19.898 Base-Backbone interact. energy: -0.062 local terms energy: -34.613869 where: bonds (distance) C4'-P energy: -9.390 bonds (distance) P-C4' energy: -9.435 flat angles C4'-P-C4' energy: -8.760 flat angles P-C4'-P energy: -6.571 tors. eta vs tors. theta energy: -0.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -52.027417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.027417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.027417 (E_RNA) where: Base-Base interactions energy: -15.132 where: short stacking energy: -15.132 Base-Backbone interact. energy: -0.004 local terms energy: -36.890991 where: bonds (distance) C4'-P energy: -8.774 bonds (distance) P-C4' energy: -9.962 flat angles C4'-P-C4' energy: -7.588 flat angles P-C4'-P energy: -7.432 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: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -48.292481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.292481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.292481 (E_RNA) where: Base-Base interactions energy: -15.524 where: short stacking energy: -8.210 Base-Backbone interact. energy: -0.026 local terms energy: -32.742951 where: bonds (distance) C4'-P energy: -7.959 bonds (distance) P-C4' energy: -9.132 flat angles C4'-P-C4' energy: -7.437 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -1.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -48.510440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.510440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.510440 (E_RNA) where: Base-Base interactions energy: -17.686 where: short stacking energy: -15.039 Base-Backbone interact. energy: -0.105 local terms energy: -30.719025 where: bonds (distance) C4'-P energy: -8.152 bonds (distance) P-C4' energy: -10.205 flat angles C4'-P-C4' energy: -7.917 flat angles P-C4'-P energy: -3.985 tors. eta vs tors. theta energy: -0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -110.333341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.333341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.333341 (E_RNA) where: Base-Base interactions energy: -72.509 where: short stacking energy: -30.247 Base-Backbone interact. energy: -0.545 local terms energy: -37.280169 where: bonds (distance) C4'-P energy: -8.323 bonds (distance) P-C4' energy: -10.454 flat angles C4'-P-C4' energy: -10.295 flat angles P-C4'-P energy: -5.931 tors. eta vs tors. theta energy: -2.277 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: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -107.598190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.598190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.598190 (E_RNA) where: Base-Base interactions energy: -73.431 where: short stacking energy: -29.778 Base-Backbone interact. energy: -0.074 local terms energy: -34.093136 where: bonds (distance) C4'-P energy: -6.054 bonds (distance) P-C4' energy: -9.285 flat angles C4'-P-C4' energy: -7.592 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -4.066 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: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -90.387674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.387674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.387674 (E_RNA) where: Base-Base interactions energy: -56.887 where: short stacking energy: -28.381 Base-Backbone interact. energy: -0.084 local terms energy: -33.416876 where: bonds (distance) C4'-P energy: -8.650 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -4.587 flat angles P-C4'-P energy: -4.993 tors. eta vs tors. theta energy: -6.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -64.294117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.294117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.294117 (E_RNA) where: Base-Base interactions energy: -28.139 where: short stacking energy: -23.579 Base-Backbone interact. energy: -0.064 local terms energy: -36.090899 where: bonds (distance) C4'-P energy: -7.336 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -8.707 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -3.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -67.738545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.738545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.738545 (E_RNA) where: Base-Base interactions energy: -29.216 where: short stacking energy: -29.216 Base-Backbone interact. energy: -0.000 local terms energy: -38.522987 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -6.269 flat angles C4'-P-C4' energy: -8.669 flat angles P-C4'-P energy: -2.662 tors. eta vs tors. theta energy: -10.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -57.889298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.889298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.889298 (E_RNA) where: Base-Base interactions energy: -24.212 where: short stacking energy: -19.668 Base-Backbone interact. energy: -0.271 local terms energy: -33.406212 where: bonds (distance) C4'-P energy: -6.617 bonds (distance) P-C4' energy: -8.372 flat angles C4'-P-C4' energy: -5.365 flat angles P-C4'-P energy: -5.195 tors. eta vs tors. theta energy: -7.858 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: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -53.380595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.380595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.380595 (E_RNA) where: Base-Base interactions energy: -27.556 where: short stacking energy: -17.550 Base-Backbone interact. energy: 0.277 local terms energy: -26.101129 where: bonds (distance) C4'-P energy: -8.973 bonds (distance) P-C4' energy: -8.587 flat angles C4'-P-C4' energy: -5.706 flat angles P-C4'-P energy: -1.932 tors. eta vs tors. theta energy: -0.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -53.542691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.542691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.542691 (E_RNA) where: Base-Base interactions energy: -21.626 where: short stacking energy: -21.305 Base-Backbone interact. energy: -0.078 local terms energy: -31.838006 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -8.692 flat angles C4'-P-C4' energy: -9.100 flat angles P-C4'-P energy: -2.985 tors. eta vs tors. theta energy: -1.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -51.000479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.000479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.000479 (E_RNA) where: Base-Base interactions energy: -18.323 where: short stacking energy: -10.052 Base-Backbone interact. energy: -0.041 local terms energy: -32.636517 where: bonds (distance) C4'-P energy: -7.105 bonds (distance) P-C4' energy: -9.453 flat angles C4'-P-C4' energy: -6.927 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -2.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -50.292230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.292230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.292230 (E_RNA) where: Base-Base interactions energy: -21.565 where: short stacking energy: -20.464 Base-Backbone interact. energy: -0.097 local terms energy: -28.629471 where: bonds (distance) C4'-P energy: -7.842 bonds (distance) P-C4' energy: -9.656 flat angles C4'-P-C4' energy: -2.855 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -2.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -110.336415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.336415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.336415 (E_RNA) where: Base-Base interactions energy: -78.143 where: short stacking energy: -27.970 Base-Backbone interact. energy: -0.069 local terms energy: -32.123678 where: bonds (distance) C4'-P energy: -7.995 bonds (distance) P-C4' energy: -6.252 flat angles C4'-P-C4' energy: -9.154 flat angles P-C4'-P energy: -5.489 tors. eta vs tors. theta energy: -3.234 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: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -98.705269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.705269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.705269 (E_RNA) where: Base-Base interactions energy: -62.616 where: short stacking energy: -24.280 Base-Backbone interact. energy: -0.122 local terms energy: -35.967342 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -8.638 flat angles P-C4'-P energy: -4.313 tors. eta vs tors. theta energy: -2.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -101.883798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.883798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.883798 (E_RNA) where: Base-Base interactions energy: -61.497 where: short stacking energy: -31.183 Base-Backbone interact. energy: -0.007 local terms energy: -40.379533 where: bonds (distance) C4'-P energy: -8.666 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -8.605 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -6.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -64.952775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.952775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.952775 (E_RNA) where: Base-Base interactions energy: -23.919 where: short stacking energy: -19.163 Base-Backbone interact. energy: -0.086 local terms energy: -40.948418 where: bonds (distance) C4'-P energy: -8.509 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -9.139 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -3.127 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: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -74.843928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.843928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.843928 (E_RNA) where: Base-Base interactions energy: -38.510 where: short stacking energy: -31.584 Base-Backbone interact. energy: -0.088 local terms energy: -36.245263 where: bonds (distance) C4'-P energy: -4.530 bonds (distance) P-C4' energy: -7.476 flat angles C4'-P-C4' energy: -10.028 flat angles P-C4'-P energy: -4.181 tors. eta vs tors. theta energy: -10.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -51.675385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.675385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.675385 (E_RNA) where: Base-Base interactions energy: -22.078 where: short stacking energy: -22.078 Base-Backbone interact. energy: -0.000 local terms energy: -29.597198 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -9.657 flat angles C4'-P-C4' energy: -8.343 flat angles P-C4'-P energy: 0.988 tors. eta vs tors. theta energy: -2.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -76.290176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.290176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.290176 (E_RNA) where: Base-Base interactions energy: -34.124 where: short stacking energy: -29.917 Base-Backbone interact. energy: -0.008 local terms energy: -42.158307 where: bonds (distance) C4'-P energy: -8.901 bonds (distance) P-C4' energy: -9.305 flat angles C4'-P-C4' energy: -8.640 flat angles P-C4'-P energy: -3.734 tors. eta vs tors. theta energy: -11.578 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: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -50.425416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.425416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.425416 (E_RNA) where: Base-Base interactions energy: -17.574 where: short stacking energy: -13.024 Base-Backbone interact. energy: -0.306 local terms energy: -32.545463 where: bonds (distance) C4'-P energy: -9.883 bonds (distance) P-C4' energy: -8.591 flat angles C4'-P-C4' energy: -8.994 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: 1.478 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: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -47.970598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.970598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.970598 (E_RNA) where: Base-Base interactions energy: -20.966 where: short stacking energy: -17.776 Base-Backbone interact. energy: -0.116 local terms energy: -26.888841 where: bonds (distance) C4'-P energy: -4.559 bonds (distance) P-C4' energy: -7.088 flat angles C4'-P-C4' energy: -9.024 flat angles P-C4'-P energy: -4.644 tors. eta vs tors. theta energy: -1.573 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: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -49.329890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.329890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.329890 (E_RNA) where: Base-Base interactions energy: -19.529 where: short stacking energy: -13.358 Base-Backbone interact. energy: -0.058 local terms energy: -29.742748 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -6.837 flat angles P-C4'-P energy: -4.273 tors. eta vs tors. theta energy: 1.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -117.508262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.508262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.508262 (E_RNA) where: Base-Base interactions energy: -82.073 where: short stacking energy: -29.324 Base-Backbone interact. energy: -0.257 local terms energy: -35.178415 where: bonds (distance) C4'-P energy: -8.881 bonds (distance) P-C4' energy: -9.404 flat angles C4'-P-C4' energy: -6.826 flat angles P-C4'-P energy: -5.249 tors. eta vs tors. theta energy: -4.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -101.537740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.537740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.537740 (E_RNA) where: Base-Base interactions energy: -60.674 where: short stacking energy: -30.589 Base-Backbone interact. energy: -0.002 local terms energy: -40.861849 where: bonds (distance) C4'-P energy: -9.428 bonds (distance) P-C4' energy: -9.153 flat angles C4'-P-C4' energy: -8.118 flat angles P-C4'-P energy: -5.046 tors. eta vs tors. theta energy: -9.116 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: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -99.047971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.047971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.047971 (E_RNA) where: Base-Base interactions energy: -60.944 where: short stacking energy: -30.405 Base-Backbone interact. energy: -0.004 local terms energy: -38.100454 where: bonds (distance) C4'-P energy: -7.408 bonds (distance) P-C4' energy: -7.762 flat angles C4'-P-C4' energy: -9.753 flat angles P-C4'-P energy: -5.345 tors. eta vs tors. theta energy: -7.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -68.938649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.938649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.938649 (E_RNA) where: Base-Base interactions energy: -35.455 where: short stacking energy: -21.515 Base-Backbone interact. energy: -0.217 local terms energy: -33.266645 where: bonds (distance) C4'-P energy: -5.872 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -5.672 flat angles P-C4'-P energy: -6.181 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: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -65.703179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.703179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.703179 (E_RNA) where: Base-Base interactions energy: -27.297 where: short stacking energy: -25.152 Base-Backbone interact. energy: -0.102 local terms energy: -38.304225 where: bonds (distance) C4'-P energy: -6.393 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -8.690 flat angles P-C4'-P energy: -7.348 tors. eta vs tors. theta energy: -7.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -51.966742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.966742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.966742 (E_RNA) where: Base-Base interactions energy: -18.580 where: short stacking energy: -18.580 Base-Backbone interact. energy: -0.456 local terms energy: -32.930596 where: bonds (distance) C4'-P energy: -6.079 bonds (distance) P-C4' energy: -7.941 flat angles C4'-P-C4' energy: -8.659 flat angles P-C4'-P energy: -3.820 tors. eta vs tors. theta energy: -6.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -56.182274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.182274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.182274 (E_RNA) where: Base-Base interactions energy: -23.025 where: short stacking energy: -18.364 Base-Backbone interact. energy: -0.014 local terms energy: -33.143104 where: bonds (distance) C4'-P energy: -7.399 bonds (distance) P-C4' energy: -6.063 flat angles C4'-P-C4' energy: -6.836 flat angles P-C4'-P energy: -7.685 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: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -54.376284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.376284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.376284 (E_RNA) where: Base-Base interactions energy: -22.500 where: short stacking energy: -22.500 Base-Backbone interact. energy: -0.091 local terms energy: -31.786084 where: bonds (distance) C4'-P energy: -8.534 bonds (distance) P-C4' energy: -6.061 flat angles C4'-P-C4' energy: -5.977 flat angles P-C4'-P energy: -5.088 tors. eta vs tors. theta energy: -6.126 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: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -51.300077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.300077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.300077 (E_RNA) where: Base-Base interactions energy: -17.337 where: short stacking energy: -16.113 Base-Backbone interact. energy: -0.091 local terms energy: -33.872793 where: bonds (distance) C4'-P energy: -8.521 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -8.138 flat angles P-C4'-P energy: -5.149 tors. eta vs tors. theta energy: -1.646 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: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -46.949861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.949861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.949861 (E_RNA) where: Base-Base interactions energy: -18.707 where: short stacking energy: -17.122 Base-Backbone interact. energy: 0.580 local terms energy: -28.822730 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -6.330 flat angles P-C4'-P energy: -3.085 tors. eta vs tors. theta energy: -0.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -102.748709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.748709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.748709 (E_RNA) where: Base-Base interactions energy: -57.588 where: short stacking energy: -28.000 Base-Backbone interact. energy: -0.580 local terms energy: -44.581154 where: bonds (distance) C4'-P energy: -7.921 bonds (distance) P-C4' energy: -11.081 flat angles C4'-P-C4' energy: -10.228 flat angles P-C4'-P energy: -7.296 tors. eta vs tors. theta energy: -8.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -104.936469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.936469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.936469 (E_RNA) where: Base-Base interactions energy: -74.081 where: short stacking energy: -29.976 Base-Backbone interact. energy: 0.171 local terms energy: -31.026129 where: bonds (distance) C4'-P energy: -7.942 bonds (distance) P-C4' energy: -9.242 flat angles C4'-P-C4' energy: -7.058 flat angles P-C4'-P energy: -4.084 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: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -104.593149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.593149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.593149 (E_RNA) where: Base-Base interactions energy: -58.476 where: short stacking energy: -29.867 Base-Backbone interact. energy: -0.001 local terms energy: -46.116994 where: bonds (distance) C4'-P energy: -8.181 bonds (distance) P-C4' energy: -9.125 flat angles C4'-P-C4' energy: -10.443 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: -11.401 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: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -62.564914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.564914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.564914 (E_RNA) where: Base-Base interactions energy: -28.897 where: short stacking energy: -16.055 Base-Backbone interact. energy: -1.333 local terms energy: -32.334698 where: bonds (distance) C4'-P energy: -9.672 bonds (distance) P-C4' energy: -10.073 flat angles C4'-P-C4' energy: -5.363 flat angles P-C4'-P energy: -4.271 tors. eta vs tors. theta energy: -2.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -70.409572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.409572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.409572 (E_RNA) where: Base-Base interactions energy: -31.540 where: short stacking energy: -31.540 Base-Backbone interact. energy: -0.002 local terms energy: -38.868493 where: bonds (distance) C4'-P energy: -10.011 bonds (distance) P-C4' energy: -6.582 flat angles C4'-P-C4' energy: -8.050 flat angles P-C4'-P energy: -6.299 tors. eta vs tors. theta energy: -7.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -62.643729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.643729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.643729 (E_RNA) where: Base-Base interactions energy: -28.118 where: short stacking energy: -14.701 Base-Backbone interact. energy: -0.091 local terms energy: -34.435103 where: bonds (distance) C4'-P energy: -8.881 bonds (distance) P-C4' energy: -7.351 flat angles C4'-P-C4' energy: -8.396 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: -2.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -57.473791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.473791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.473791 (E_RNA) where: Base-Base interactions energy: -25.138 where: short stacking energy: -25.138 Base-Backbone interact. energy: -0.087 local terms energy: -32.248625 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -8.395 flat angles C4'-P-C4' energy: -10.368 flat angles P-C4'-P energy: -2.176 tors. eta vs tors. theta energy: -1.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -57.420091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.420091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.420091 (E_RNA) where: Base-Base interactions energy: -26.194 where: short stacking energy: -17.352 Base-Backbone interact. energy: -0.065 local terms energy: -31.161065 where: bonds (distance) C4'-P energy: -6.670 bonds (distance) P-C4' energy: -7.886 flat angles C4'-P-C4' energy: -9.891 flat angles P-C4'-P energy: -3.845 tors. eta vs tors. theta energy: -2.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -47.041881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.041881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.041881 (E_RNA) where: Base-Base interactions energy: -16.278 where: short stacking energy: -16.278 Base-Backbone interact. energy: -0.031 local terms energy: -30.733603 where: bonds (distance) C4'-P energy: -6.616 bonds (distance) P-C4' energy: -7.340 flat angles C4'-P-C4' energy: -8.217 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -2.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -51.932032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.932032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.932032 (E_RNA) where: Base-Base interactions energy: -18.654 where: short stacking energy: -17.129 Base-Backbone interact. energy: 4.576 local terms energy: -37.853773 where: bonds (distance) C4'-P energy: -9.999 bonds (distance) P-C4' energy: -9.997 flat angles C4'-P-C4' energy: -7.737 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -2.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -92.567923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.567923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.567923 (E_RNA) where: Base-Base interactions energy: -58.360 where: short stacking energy: -22.775 Base-Backbone interact. energy: -0.597 local terms energy: -33.610202 where: bonds (distance) C4'-P energy: -7.779 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -6.432 flat angles P-C4'-P energy: -5.420 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: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -110.238293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.238293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.238293 (E_RNA) where: Base-Base interactions energy: -66.843 where: short stacking energy: -33.425 Base-Backbone interact. energy: 0.616 local terms energy: -44.011629 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -9.986 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -7.876 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: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -110.314241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.314241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.314241 (E_RNA) where: Base-Base interactions energy: -77.944 where: short stacking energy: -27.718 Base-Backbone interact. energy: -0.053 local terms energy: -32.317539 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -4.773 flat angles C4'-P-C4' energy: -5.966 flat angles P-C4'-P energy: -5.737 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: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -62.505612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.505612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.505612 (E_RNA) where: Base-Base interactions energy: -28.177 where: short stacking energy: -24.875 Base-Backbone interact. energy: -0.015 local terms energy: -34.313775 where: bonds (distance) C4'-P energy: -8.447 bonds (distance) P-C4' energy: -7.951 flat angles C4'-P-C4' energy: -8.079 flat angles P-C4'-P energy: -5.139 tors. eta vs tors. theta energy: -4.697 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: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -67.273140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.273140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.273140 (E_RNA) where: Base-Base interactions energy: -32.392 where: short stacking energy: -32.392 Base-Backbone interact. energy: -0.007 local terms energy: -34.874339 where: bonds (distance) C4'-P energy: -7.644 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -7.769 flat angles P-C4'-P energy: -4.073 tors. eta vs tors. theta energy: -5.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -60.182616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.182616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.182616 (E_RNA) where: Base-Base interactions energy: -25.428 where: short stacking energy: -25.428 Base-Backbone interact. energy: -0.188 local terms energy: -34.566393 where: bonds (distance) C4'-P energy: -7.093 bonds (distance) P-C4' energy: -10.398 flat angles C4'-P-C4' energy: -7.959 flat angles P-C4'-P energy: -5.377 tors. eta vs tors. theta energy: -3.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -58.478701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.478701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.478701 (E_RNA) where: Base-Base interactions energy: -22.459 where: short stacking energy: -22.459 Base-Backbone interact. energy: -0.052 local terms energy: -35.967270 where: bonds (distance) C4'-P energy: -5.027 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -8.365 flat angles P-C4'-P energy: -5.361 tors. eta vs tors. theta energy: -6.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -57.347181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.347181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.347181 (E_RNA) where: Base-Base interactions energy: -28.804 where: short stacking energy: -15.578 Base-Backbone interact. energy: -0.003 local terms energy: -28.540908 where: bonds (distance) C4'-P energy: -8.910 bonds (distance) P-C4' energy: -4.991 flat angles C4'-P-C4' energy: -8.269 flat angles P-C4'-P energy: -4.486 tors. eta vs tors. theta energy: -1.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -58.177413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.177413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.177413 (E_RNA) where: Base-Base interactions energy: -23.948 where: short stacking energy: -23.948 Base-Backbone interact. energy: -0.001 local terms energy: -34.228849 where: bonds (distance) C4'-P energy: -2.505 bonds (distance) P-C4' energy: -7.671 flat angles C4'-P-C4' energy: -9.110 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -7.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -56.657386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.657386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.657386 (E_RNA) where: Base-Base interactions energy: -21.717 where: short stacking energy: -21.717 Base-Backbone interact. energy: -0.002 local terms energy: -34.938386 where: bonds (distance) C4'-P energy: -8.508 bonds (distance) P-C4' energy: -7.996 flat angles C4'-P-C4' energy: -6.221 flat angles P-C4'-P energy: -6.282 tors. eta vs tors. theta energy: -5.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -99.675269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.675269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.675269 (E_RNA) where: Base-Base interactions energy: -59.520 where: short stacking energy: -28.863 Base-Backbone interact. energy: -0.002 local terms energy: -40.153696 where: bonds (distance) C4'-P energy: -9.795 bonds (distance) P-C4' energy: -8.690 flat angles C4'-P-C4' energy: -8.260 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -6.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -105.441144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.441144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.441144 (E_RNA) where: Base-Base interactions energy: -61.265 where: short stacking energy: -32.130 Base-Backbone interact. energy: -0.538 local terms energy: -43.637450 where: bonds (distance) C4'-P energy: -9.787 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -7.568 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -9.854 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: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -94.245882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.245882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.245882 (E_RNA) where: Base-Base interactions energy: -65.025 where: short stacking energy: -22.701 Base-Backbone interact. energy: -0.116 local terms energy: -29.104668 where: bonds (distance) C4'-P energy: -3.572 bonds (distance) P-C4' energy: -10.094 flat angles C4'-P-C4' energy: -6.869 flat angles P-C4'-P energy: -6.088 tors. eta vs tors. theta energy: -2.481 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: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -82.494473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.494473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.494473 (E_RNA) where: Base-Base interactions energy: -45.787 where: short stacking energy: -18.742 Base-Backbone interact. energy: -0.095 local terms energy: -36.612425 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -8.172 flat angles P-C4'-P energy: -5.540 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: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -53.280832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.280832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.280832 (E_RNA) where: Base-Base interactions energy: -19.706 where: short stacking energy: -19.706 Base-Backbone interact. energy: -0.060 local terms energy: -33.514475 where: bonds (distance) C4'-P energy: -7.380 bonds (distance) P-C4' energy: -7.118 flat angles C4'-P-C4' energy: -8.028 flat angles P-C4'-P energy: -6.117 tors. eta vs tors. theta energy: -4.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -60.013781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.013781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.013781 (E_RNA) where: Base-Base interactions energy: -25.411 where: short stacking energy: -25.411 Base-Backbone interact. energy: 0.852 local terms energy: -35.454592 where: bonds (distance) C4'-P energy: -6.860 bonds (distance) P-C4' energy: -10.820 flat angles C4'-P-C4' energy: -8.598 flat angles P-C4'-P energy: -6.008 tors. eta vs tors. theta energy: -3.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -62.562004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.562004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.562004 (E_RNA) where: Base-Base interactions energy: -31.422 where: short stacking energy: -29.246 Base-Backbone interact. energy: -0.005 local terms energy: -31.134619 where: bonds (distance) C4'-P energy: -4.543 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -6.558 flat angles P-C4'-P energy: -5.161 tors. eta vs tors. theta energy: -5.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -47.823563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.823563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.823563 (E_RNA) where: Base-Base interactions energy: -16.444 where: short stacking energy: -15.138 Base-Backbone interact. energy: -0.176 local terms energy: -31.203362 where: bonds (distance) C4'-P energy: -5.862 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -8.621 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -1.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -59.113653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.113653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.113653 (E_RNA) where: Base-Base interactions energy: -24.791 where: short stacking energy: -22.837 Base-Backbone interact. energy: -0.670 local terms energy: -33.653502 where: bonds (distance) C4'-P energy: -8.973 bonds (distance) P-C4' energy: -8.836 flat angles C4'-P-C4' energy: -8.275 flat angles P-C4'-P energy: -3.876 tors. eta vs tors. theta energy: -3.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -49.026935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.026935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.026935 (E_RNA) where: Base-Base interactions energy: -16.777 where: short stacking energy: -15.409 Base-Backbone interact. energy: -0.224 local terms energy: -32.025945 where: bonds (distance) C4'-P energy: -7.958 bonds (distance) P-C4' energy: -10.910 flat angles C4'-P-C4' energy: -4.826 flat angles P-C4'-P energy: -6.426 tors. eta vs tors. theta energy: -1.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -104.412645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.412645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.412645 (E_RNA) where: Base-Base interactions energy: -62.249 where: short stacking energy: -28.358 Base-Backbone interact. energy: -0.027 local terms energy: -42.136991 where: bonds (distance) C4'-P energy: -8.297 bonds (distance) P-C4' energy: -9.597 flat angles C4'-P-C4' energy: -8.516 flat angles P-C4'-P energy: -6.463 tors. eta vs tors. theta energy: -9.264 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: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -93.791050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.791050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.791050 (E_RNA) where: Base-Base interactions energy: -55.074 where: short stacking energy: -27.004 Base-Backbone interact. energy: 0.269 local terms energy: -38.986126 where: bonds (distance) C4'-P energy: -7.843 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -9.043 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -4.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -82.205004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.205004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.205004 (E_RNA) where: Base-Base interactions energy: -47.058 where: short stacking energy: -23.961 Base-Backbone interact. energy: -0.015 local terms energy: -35.131806 where: bonds (distance) C4'-P energy: -9.333 bonds (distance) P-C4' energy: -10.923 flat angles C4'-P-C4' energy: -7.182 flat angles P-C4'-P energy: -5.077 tors. eta vs tors. theta energy: -2.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -92.570684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.570684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.570684 (E_RNA) where: Base-Base interactions energy: -55.689 where: short stacking energy: -29.472 Base-Backbone interact. energy: -0.118 local terms energy: -36.763525 where: bonds (distance) C4'-P energy: -9.387 bonds (distance) P-C4' energy: -9.601 flat angles C4'-P-C4' energy: -6.195 flat angles P-C4'-P energy: -6.621 tors. eta vs tors. theta energy: -4.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -65.386302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.386302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.386302 (E_RNA) where: Base-Base interactions energy: -26.783 where: short stacking energy: -23.034 Base-Backbone interact. energy: -0.009 local terms energy: -38.593871 where: bonds (distance) C4'-P energy: -9.394 bonds (distance) P-C4' energy: -10.880 flat angles C4'-P-C4' energy: -8.845 flat angles P-C4'-P energy: -5.383 tors. eta vs tors. theta energy: -4.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -55.773229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.773229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.773229 (E_RNA) where: Base-Base interactions energy: -17.199 where: short stacking energy: -16.468 Base-Backbone interact. energy: -0.342 local terms energy: -38.231449 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -10.814 flat angles C4'-P-C4' energy: -6.688 flat angles P-C4'-P energy: -7.741 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: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -57.545117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.545117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.545117 (E_RNA) where: Base-Base interactions energy: -22.220 where: short stacking energy: -20.862 Base-Backbone interact. energy: -0.256 local terms energy: -35.069627 where: bonds (distance) C4'-P energy: -8.207 bonds (distance) P-C4' energy: -6.266 flat angles C4'-P-C4' energy: -8.870 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -3.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -54.751838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.751838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.751838 (E_RNA) where: Base-Base interactions energy: -41.947 where: short stacking energy: -13.359 Base-Backbone interact. energy: 0.111 local terms energy: -12.916210 where: bonds (distance) C4'-P energy: -7.184 bonds (distance) P-C4' energy: -5.080 flat angles C4'-P-C4' energy: -1.044 flat angles P-C4'-P energy: -1.066 tors. eta vs tors. theta energy: 1.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -51.465377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.465377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.465377 (E_RNA) where: Base-Base interactions energy: -24.566 where: short stacking energy: -7.513 Base-Backbone interact. energy: -0.345 local terms energy: -26.554809 where: bonds (distance) C4'-P energy: -9.381 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -5.343 flat angles P-C4'-P energy: -5.056 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: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -46.898271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.898271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.898271 (E_RNA) where: Base-Base interactions energy: -15.964 where: short stacking energy: -11.118 Base-Backbone interact. energy: -0.122 local terms energy: -30.812566 where: bonds (distance) C4'-P energy: -8.629 bonds (distance) P-C4' energy: -6.636 flat angles C4'-P-C4' energy: -8.091 flat angles P-C4'-P energy: -6.478 tors. eta vs tors. theta energy: -0.978 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: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -99.838875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.838875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.838875 (E_RNA) where: Base-Base interactions energy: -56.683 where: short stacking energy: -26.911 Base-Backbone interact. energy: -0.057 local terms energy: -43.098318 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -8.598 flat angles C4'-P-C4' energy: -8.581 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: -8.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -95.182149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.182149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.182149 (E_RNA) where: Base-Base interactions energy: -55.706 where: short stacking energy: -27.013 Base-Backbone interact. energy: -0.021 local terms energy: -39.455226 where: bonds (distance) C4'-P energy: -8.373 bonds (distance) P-C4' energy: -7.238 flat angles C4'-P-C4' energy: -8.575 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -7.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -98.978287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.978287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.978287 (E_RNA) where: Base-Base interactions energy: -58.340 where: short stacking energy: -29.849 Base-Backbone interact. energy: -0.039 local terms energy: -40.599146 where: bonds (distance) C4'-P energy: -9.830 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -8.443 flat angles P-C4'-P energy: -6.212 tors. eta vs tors. theta energy: -6.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -73.826578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.826578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.826578 (E_RNA) where: Base-Base interactions energy: -41.277 where: short stacking energy: -19.194 Base-Backbone interact. energy: -0.033 local terms energy: -32.516524 where: bonds (distance) C4'-P energy: -8.902 bonds (distance) P-C4' energy: -10.910 flat angles C4'-P-C4' energy: -8.091 flat angles P-C4'-P energy: -4.627 tors. eta vs tors. theta energy: 0.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -79.146714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.146714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.146714 (E_RNA) where: Base-Base interactions energy: -46.807 where: short stacking energy: -20.975 Base-Backbone interact. energy: -0.088 local terms energy: -32.251247 where: bonds (distance) C4'-P energy: -8.638 bonds (distance) P-C4' energy: -8.203 flat angles C4'-P-C4' energy: -6.487 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: -1.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -62.206574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.206574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.206574 (E_RNA) where: Base-Base interactions energy: -25.066 where: short stacking energy: -25.066 Base-Backbone interact. energy: -0.002 local terms energy: -37.138983 where: bonds (distance) C4'-P energy: -7.069 bonds (distance) P-C4' energy: -9.358 flat angles C4'-P-C4' energy: -5.697 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -8.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -65.867799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.867799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.867799 (E_RNA) where: Base-Base interactions energy: -28.320 where: short stacking energy: -28.320 Base-Backbone interact. energy: -0.000 local terms energy: -37.547598 where: bonds (distance) C4'-P energy: -8.045 bonds (distance) P-C4' energy: -6.383 flat angles C4'-P-C4' energy: -6.644 flat angles P-C4'-P energy: -7.156 tors. eta vs tors. theta energy: -9.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -61.314602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.314602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.314602 (E_RNA) where: Base-Base interactions energy: -24.066 where: short stacking energy: -24.066 Base-Backbone interact. energy: -0.076 local terms energy: -37.172254 where: bonds (distance) C4'-P energy: -7.284 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -6.060 flat angles P-C4'-P energy: -6.248 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: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -46.514466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.514466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.514466 (E_RNA) where: Base-Base interactions energy: -19.306 where: short stacking energy: -6.011 Base-Backbone interact. energy: -0.700 local terms energy: -26.507948 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -11.357 flat angles C4'-P-C4' energy: -2.778 flat angles P-C4'-P energy: -4.719 tors. eta vs tors. theta energy: 2.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -52.737182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.737182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.737182 (E_RNA) where: Base-Base interactions energy: -20.965 where: short stacking energy: -12.665 Base-Backbone interact. energy: -0.051 local terms energy: -31.720997 where: bonds (distance) C4'-P energy: -8.297 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -8.421 flat angles P-C4'-P energy: -4.865 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: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -103.696856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.696856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.696856 (E_RNA) where: Base-Base interactions energy: -62.168 where: short stacking energy: -29.408 Base-Backbone interact. energy: -0.071 local terms energy: -41.457933 where: bonds (distance) C4'-P energy: -9.619 bonds (distance) P-C4' energy: -6.755 flat angles C4'-P-C4' energy: -8.442 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -8.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -105.837651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.837651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.837651 (E_RNA) where: Base-Base interactions energy: -63.476 where: short stacking energy: -35.270 Base-Backbone interact. energy: -0.322 local terms energy: -42.040012 where: bonds (distance) C4'-P energy: -8.678 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -9.454 flat angles P-C4'-P energy: -4.213 tors. eta vs tors. theta energy: -9.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -99.638673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.638673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.638673 (E_RNA) where: Base-Base interactions energy: -68.219 where: short stacking energy: -22.733 Base-Backbone interact. energy: -0.084 local terms energy: -31.335641 where: bonds (distance) C4'-P energy: -5.826 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -6.461 flat angles P-C4'-P energy: -7.050 tors. eta vs tors. theta energy: -4.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -106.011071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.011071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.011071 (E_RNA) where: Base-Base interactions energy: -65.797 where: short stacking energy: -26.785 Base-Backbone interact. energy: -0.005 local terms energy: -40.209051 where: bonds (distance) C4'-P energy: -9.415 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -8.941 flat angles P-C4'-P energy: -7.056 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: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -67.656505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.656505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.656505 (E_RNA) where: Base-Base interactions energy: -31.058 where: short stacking energy: -23.054 Base-Backbone interact. energy: -0.370 local terms energy: -36.228393 where: bonds (distance) C4'-P energy: -5.243 bonds (distance) P-C4' energy: -8.690 flat angles C4'-P-C4' energy: -10.581 flat angles P-C4'-P energy: -6.363 tors. eta vs tors. theta energy: -5.352 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: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -63.266529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.266529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.266529 (E_RNA) where: Base-Base interactions energy: -28.558 where: short stacking energy: -18.944 Base-Backbone interact. energy: -0.090 local terms energy: -34.618801 where: bonds (distance) C4'-P energy: -8.864 bonds (distance) P-C4' energy: -10.416 flat angles C4'-P-C4' energy: -6.961 flat angles P-C4'-P energy: -4.366 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: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -54.576781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.576781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.576781 (E_RNA) where: Base-Base interactions energy: -19.739 where: short stacking energy: -19.353 Base-Backbone interact. energy: -0.052 local terms energy: -34.786425 where: bonds (distance) C4'-P energy: -8.075 bonds (distance) P-C4' energy: -8.844 flat angles C4'-P-C4' energy: -7.497 flat angles P-C4'-P energy: -4.546 tors. eta vs tors. theta energy: -5.825 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: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -55.901280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.901280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.901280 (E_RNA) where: Base-Base interactions energy: -25.038 where: short stacking energy: -16.132 Base-Backbone interact. energy: -0.110 local terms energy: -30.753527 where: bonds (distance) C4'-P energy: -9.308 bonds (distance) P-C4' energy: -10.126 flat angles C4'-P-C4' energy: -2.956 flat angles P-C4'-P energy: -3.248 tors. eta vs tors. theta energy: -5.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -54.474675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.474675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.474675 (E_RNA) where: Base-Base interactions energy: -24.497 where: short stacking energy: -24.497 Base-Backbone interact. energy: -0.059 local terms energy: -29.918965 where: bonds (distance) C4'-P energy: -4.920 bonds (distance) P-C4' energy: -9.546 flat angles C4'-P-C4' energy: -3.003 flat angles P-C4'-P energy: -4.801 tors. eta vs tors. theta energy: -7.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -55.244568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.244568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.244568 (E_RNA) where: Base-Base interactions energy: -19.008 where: short stacking energy: -13.063 Base-Backbone interact. energy: -0.042 local terms energy: -36.194577 where: bonds (distance) C4'-P energy: -9.217 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -9.785 flat angles P-C4'-P energy: -5.717 tors. eta vs tors. theta energy: -0.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -104.871836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.871836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.871836 (E_RNA) where: Base-Base interactions energy: -64.975 where: short stacking energy: -29.286 Base-Backbone interact. energy: -0.009 local terms energy: -39.887579 where: bonds (distance) C4'-P energy: -8.376 bonds (distance) P-C4' energy: -7.896 flat angles C4'-P-C4' energy: -8.914 flat angles P-C4'-P energy: -6.971 tors. eta vs tors. theta energy: -7.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -100.954873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.954873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.954873 (E_RNA) where: Base-Base interactions energy: -60.045 where: short stacking energy: -32.031 Base-Backbone interact. energy: -0.400 local terms energy: -40.509254 where: bonds (distance) C4'-P energy: -8.330 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -10.583 flat angles P-C4'-P energy: -5.632 tors. eta vs tors. theta energy: -7.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -101.399230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.399230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.399230 (E_RNA) where: Base-Base interactions energy: -62.815 where: short stacking energy: -20.453 Base-Backbone interact. energy: 0.323 local terms energy: -38.907849 where: bonds (distance) C4'-P energy: -8.418 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -6.789 flat angles P-C4'-P energy: -7.808 tors. eta vs tors. theta energy: -6.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -78.606209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.606209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.606209 (E_RNA) where: Base-Base interactions energy: -41.721 where: short stacking energy: -22.359 Base-Backbone interact. energy: -0.966 local terms energy: -35.918355 where: bonds (distance) C4'-P energy: -9.428 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -8.813 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -3.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -74.044851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.044851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.044851 (E_RNA) where: Base-Base interactions energy: -31.260 where: short stacking energy: -29.270 Base-Backbone interact. energy: -0.036 local terms energy: -42.749489 where: bonds (distance) C4'-P energy: -7.524 bonds (distance) P-C4' energy: -9.767 flat angles C4'-P-C4' energy: -11.250 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -6.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -54.545729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.545729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.545729 (E_RNA) where: Base-Base interactions energy: -18.790 where: short stacking energy: -18.790 Base-Backbone interact. energy: -0.000 local terms energy: -35.755479 where: bonds (distance) C4'-P energy: -9.242 bonds (distance) P-C4' energy: -8.002 flat angles C4'-P-C4' energy: -9.079 flat angles P-C4'-P energy: -5.396 tors. eta vs tors. theta energy: -4.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -61.328388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.328388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.328388 (E_RNA) where: Base-Base interactions energy: -29.977 where: short stacking energy: -17.014 Base-Backbone interact. energy: -0.169 local terms energy: -31.182491 where: bonds (distance) C4'-P energy: -9.167 bonds (distance) P-C4' energy: -9.098 flat angles C4'-P-C4' energy: -9.215 flat angles P-C4'-P energy: -5.004 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: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -61.271101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.271101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.271101 (E_RNA) where: Base-Base interactions energy: -28.380 where: short stacking energy: -15.685 Base-Backbone interact. energy: -1.515 local terms energy: -31.375310 where: bonds (distance) C4'-P energy: -7.088 bonds (distance) P-C4' energy: -8.862 flat angles C4'-P-C4' energy: -9.342 flat angles P-C4'-P energy: -5.782 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: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -58.235157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.235157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.235157 (E_RNA) where: Base-Base interactions energy: -26.887 where: short stacking energy: -16.432 Base-Backbone interact. energy: -0.025 local terms energy: -31.323779 where: bonds (distance) C4'-P energy: -9.449 bonds (distance) P-C4' energy: -9.990 flat angles C4'-P-C4' energy: -6.431 flat angles P-C4'-P energy: -2.997 tors. eta vs tors. theta energy: -2.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -56.293449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.293449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.293449 (E_RNA) where: Base-Base interactions energy: -22.793 where: short stacking energy: -22.793 Base-Backbone interact. energy: -0.768 local terms energy: -32.732110 where: bonds (distance) C4'-P energy: -8.845 bonds (distance) P-C4' energy: -6.417 flat angles C4'-P-C4' energy: -6.658 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -3.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -101.136210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.136210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.136210 (E_RNA) where: Base-Base interactions energy: -60.710 where: short stacking energy: -29.713 Base-Backbone interact. energy: -0.166 local terms energy: -40.260327 where: bonds (distance) C4'-P energy: -9.734 bonds (distance) P-C4' energy: -10.662 flat angles C4'-P-C4' energy: -8.603 flat angles P-C4'-P energy: -5.929 tors. eta vs tors. theta energy: -5.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -118.065906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.065906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.065906 (E_RNA) where: Base-Base interactions energy: -78.217 where: short stacking energy: -23.265 Base-Backbone interact. energy: -0.088 local terms energy: -39.760947 where: bonds (distance) C4'-P energy: -10.401 bonds (distance) P-C4' energy: -10.454 flat angles C4'-P-C4' energy: -8.724 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -2.570 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: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -102.947978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.947978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.947978 (E_RNA) where: Base-Base interactions energy: -61.798 where: short stacking energy: -33.663 Base-Backbone interact. energy: -0.710 local terms energy: -40.440150 where: bonds (distance) C4'-P energy: -8.720 bonds (distance) P-C4' energy: -10.647 flat angles C4'-P-C4' energy: -8.422 flat angles P-C4'-P energy: -5.273 tors. eta vs tors. theta energy: -7.377 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: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -66.203761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.203761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.203761 (E_RNA) where: Base-Base interactions energy: -29.163 where: short stacking energy: -28.663 Base-Backbone interact. energy: -0.044 local terms energy: -36.996832 where: bonds (distance) C4'-P energy: -9.291 bonds (distance) P-C4' energy: -7.979 flat angles C4'-P-C4' energy: -10.233 flat angles P-C4'-P energy: -5.494 tors. eta vs tors. theta energy: -4.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -69.170444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.170444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.170444 (E_RNA) where: Base-Base interactions energy: -32.936 where: short stacking energy: -24.447 Base-Backbone interact. energy: -0.061 local terms energy: -36.173470 where: bonds (distance) C4'-P energy: -7.296 bonds (distance) P-C4' energy: -9.027 flat angles C4'-P-C4' energy: -7.296 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -4.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -60.128873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.128873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.128873 (E_RNA) where: Base-Base interactions energy: -20.888 where: short stacking energy: -20.888 Base-Backbone interact. energy: -0.002 local terms energy: -39.239040 where: bonds (distance) C4'-P energy: -7.569 bonds (distance) P-C4' energy: -10.880 flat angles C4'-P-C4' energy: -9.498 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -4.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -54.647529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.647529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.647529 (E_RNA) where: Base-Base interactions energy: -21.707 where: short stacking energy: -9.385 Base-Backbone interact. energy: 0.112 local terms energy: -33.052135 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -9.601 flat angles P-C4'-P energy: -6.781 tors. eta vs tors. theta energy: 3.357 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: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -48.580495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.580495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.580495 (E_RNA) where: Base-Base interactions energy: -20.179 where: short stacking energy: -20.179 Base-Backbone interact. energy: -0.019 local terms energy: -28.382266 where: bonds (distance) C4'-P energy: -7.407 bonds (distance) P-C4' energy: -6.503 flat angles C4'-P-C4' energy: -6.616 flat angles P-C4'-P energy: -4.523 tors. eta vs tors. theta energy: -3.333 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: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -52.904072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.904072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.904072 (E_RNA) where: Base-Base interactions energy: -19.202 where: short stacking energy: -19.202 Base-Backbone interact. energy: -0.096 local terms energy: -33.606318 where: bonds (distance) C4'-P energy: -9.158 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -9.496 flat angles P-C4'-P energy: -2.012 tors. eta vs tors. theta energy: -4.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -53.356410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.356410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.356410 (E_RNA) where: Base-Base interactions energy: -22.584 where: short stacking energy: -22.000 Base-Backbone interact. energy: -0.072 local terms energy: -30.700644 where: bonds (distance) C4'-P energy: -7.611 bonds (distance) P-C4' energy: -8.241 flat angles C4'-P-C4' energy: -7.807 flat angles P-C4'-P energy: -4.457 tors. eta vs tors. theta energy: -2.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -112.947742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.947742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.947742 (E_RNA) where: Base-Base interactions energy: -81.704 where: short stacking energy: -24.500 Base-Backbone interact. energy: -1.005 local terms energy: -30.238496 where: bonds (distance) C4'-P energy: -7.744 bonds (distance) P-C4' energy: -8.966 flat angles C4'-P-C4' energy: -6.686 flat angles P-C4'-P energy: -4.749 tors. eta vs tors. theta energy: -2.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -98.095416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.095416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.095416 (E_RNA) where: Base-Base interactions energy: -60.013 where: short stacking energy: -29.916 Base-Backbone interact. energy: -0.001 local terms energy: -38.080953 where: bonds (distance) C4'-P energy: -7.991 bonds (distance) P-C4' energy: -8.626 flat angles C4'-P-C4' energy: -10.789 flat angles P-C4'-P energy: -4.067 tors. eta vs tors. theta energy: -6.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -87.988649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.988649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.988649 (E_RNA) where: Base-Base interactions energy: -55.268 where: short stacking energy: -22.276 Base-Backbone interact. energy: -0.084 local terms energy: -32.636013 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -4.858 flat angles C4'-P-C4' energy: -8.464 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -2.286 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: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -96.941597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.941597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.941597 (E_RNA) where: Base-Base interactions energy: -54.675 where: short stacking energy: -28.258 Base-Backbone interact. energy: -0.010 local terms energy: -42.256671 where: bonds (distance) C4'-P energy: -7.619 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -9.150 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -8.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -74.113748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.113748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.113748 (E_RNA) where: Base-Base interactions energy: -34.491 where: short stacking energy: -31.986 Base-Backbone interact. energy: -0.000 local terms energy: -39.622349 where: bonds (distance) C4'-P energy: -7.263 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -8.647 flat angles P-C4'-P energy: -4.529 tors. eta vs tors. theta energy: -11.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -58.957834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.957834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.957834 (E_RNA) where: Base-Base interactions energy: -26.382 where: short stacking energy: -18.755 Base-Backbone interact. energy: -0.043 local terms energy: -32.533713 where: bonds (distance) C4'-P energy: -7.656 bonds (distance) P-C4' energy: -6.814 flat angles C4'-P-C4' energy: -9.435 flat angles P-C4'-P energy: -5.411 tors. eta vs tors. theta energy: -3.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -61.743078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.743078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.743078 (E_RNA) where: Base-Base interactions energy: -24.683 where: short stacking energy: -24.683 Base-Backbone interact. energy: -0.058 local terms energy: -37.002295 where: bonds (distance) C4'-P energy: -5.921 bonds (distance) P-C4' energy: -7.861 flat angles C4'-P-C4' energy: -8.618 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -7.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -56.696743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.696743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.696743 (E_RNA) where: Base-Base interactions energy: -23.218 where: short stacking energy: -23.218 Base-Backbone interact. energy: -0.011 local terms energy: -33.467202 where: bonds (distance) C4'-P energy: -8.989 bonds (distance) P-C4' energy: -8.533 flat angles C4'-P-C4' energy: -5.681 flat angles P-C4'-P energy: -5.343 tors. eta vs tors. theta energy: -4.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -49.935879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.935879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.935879 (E_RNA) where: Base-Base interactions energy: -18.499 where: short stacking energy: -18.499 Base-Backbone interact. energy: -0.074 local terms energy: -31.362734 where: bonds (distance) C4'-P energy: -7.312 bonds (distance) P-C4' energy: -8.471 flat angles C4'-P-C4' energy: -7.565 flat angles P-C4'-P energy: -6.503 tors. eta vs tors. theta energy: -1.511 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: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -47.975676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.975676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.975676 (E_RNA) where: Base-Base interactions energy: -15.843 where: short stacking energy: -15.843 Base-Backbone interact. energy: -0.000 local terms energy: -32.132748 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -9.972 flat angles C4'-P-C4' energy: -5.347 flat angles P-C4'-P energy: -2.180 tors. eta vs tors. theta energy: -4.047 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: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -107.104720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.104720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.104720 (E_RNA) where: Base-Base interactions energy: -66.523 where: short stacking energy: -21.323 Base-Backbone interact. energy: -0.018 local terms energy: -40.563750 where: bonds (distance) C4'-P energy: -10.492 bonds (distance) P-C4' energy: -9.790 flat angles C4'-P-C4' energy: -7.236 flat angles P-C4'-P energy: -5.760 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: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -87.163479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.163479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.163479 (E_RNA) where: Base-Base interactions energy: -48.396 where: short stacking energy: -24.301 Base-Backbone interact. energy: -0.002 local terms energy: -38.765499 where: bonds (distance) C4'-P energy: -6.654 bonds (distance) P-C4' energy: -8.890 flat angles C4'-P-C4' energy: -9.184 flat angles P-C4'-P energy: -5.651 tors. eta vs tors. theta energy: -8.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -91.054873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.054873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.054873 (E_RNA) where: Base-Base interactions energy: -53.840 where: short stacking energy: -30.712 Base-Backbone interact. energy: -0.092 local terms energy: -37.122568 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -6.013 flat angles C4'-P-C4' energy: -7.672 flat angles P-C4'-P energy: -4.214 tors. eta vs tors. theta energy: -8.992 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: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -91.311194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.311194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.311194 (E_RNA) where: Base-Base interactions energy: -55.183 where: short stacking energy: -21.938 Base-Backbone interact. energy: 1.431 local terms energy: -37.559713 where: bonds (distance) C4'-P energy: -8.397 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -9.938 flat angles P-C4'-P energy: -5.545 tors. eta vs tors. theta energy: -5.022 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: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -65.313858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.313858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.313858 (E_RNA) where: Base-Base interactions energy: -26.187 where: short stacking energy: -24.779 Base-Backbone interact. energy: -0.182 local terms energy: -38.944529 where: bonds (distance) C4'-P energy: -9.067 bonds (distance) P-C4' energy: -9.662 flat angles C4'-P-C4' energy: -7.986 flat angles P-C4'-P energy: -5.768 tors. eta vs tors. theta energy: -6.462 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: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -51.743945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.743945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.743945 (E_RNA) where: Base-Base interactions energy: -23.403 where: short stacking energy: -23.403 Base-Backbone interact. energy: -0.014 local terms energy: -28.327077 where: bonds (distance) C4'-P energy: -8.182 bonds (distance) P-C4' energy: -9.245 flat angles C4'-P-C4' energy: -6.311 flat angles P-C4'-P energy: -3.603 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: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -60.192206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.192206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.192206 (E_RNA) where: Base-Base interactions energy: -24.388 where: short stacking energy: -20.195 Base-Backbone interact. energy: -0.209 local terms energy: -35.594602 where: bonds (distance) C4'-P energy: -9.234 bonds (distance) P-C4' energy: -10.112 flat angles C4'-P-C4' energy: -8.283 flat angles P-C4'-P energy: -3.385 tors. eta vs tors. theta energy: -4.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -58.503611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.503611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.503611 (E_RNA) where: Base-Base interactions energy: -23.875 where: short stacking energy: -16.237 Base-Backbone interact. energy: -0.104 local terms energy: -34.524265 where: bonds (distance) C4'-P energy: -4.907 bonds (distance) P-C4' energy: -9.334 flat angles C4'-P-C4' energy: -9.701 flat angles P-C4'-P energy: -6.877 tors. eta vs tors. theta energy: -3.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -47.768284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.768284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.768284 (E_RNA) where: Base-Base interactions energy: -22.367 where: short stacking energy: -19.802 Base-Backbone interact. energy: -0.100 local terms energy: -25.301668 where: bonds (distance) C4'-P energy: -4.223 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -7.628 flat angles P-C4'-P energy: -3.524 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: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -51.900351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.900351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.900351 (E_RNA) where: Base-Base interactions energy: -25.379 where: short stacking energy: -13.307 Base-Backbone interact. energy: -0.149 local terms energy: -26.373075 where: bonds (distance) C4'-P energy: -7.362 bonds (distance) P-C4' energy: -10.218 flat angles C4'-P-C4' energy: -5.818 flat angles P-C4'-P energy: -5.652 tors. eta vs tors. theta energy: 2.677 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: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -94.706369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.706369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.706369 (E_RNA) where: Base-Base interactions energy: -56.112 where: short stacking energy: -26.274 Base-Backbone interact. energy: -0.107 local terms energy: -38.488254 where: bonds (distance) C4'-P energy: -7.320 bonds (distance) P-C4' energy: -8.880 flat angles C4'-P-C4' energy: -10.612 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: -4.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -107.145439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.145439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.145439 (E_RNA) where: Base-Base interactions energy: -73.075 where: short stacking energy: -24.212 Base-Backbone interact. energy: -0.016 local terms energy: -34.053821 where: bonds (distance) C4'-P energy: -7.855 bonds (distance) P-C4' energy: -7.963 flat angles C4'-P-C4' energy: -7.285 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -4.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -94.690438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.690438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.690438 (E_RNA) where: Base-Base interactions energy: -54.406 where: short stacking energy: -30.544 Base-Backbone interact. energy: -0.190 local terms energy: -40.094588 where: bonds (distance) C4'-P energy: -8.145 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -8.833 flat angles P-C4'-P energy: -4.684 tors. eta vs tors. theta energy: -10.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -101.273900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.273900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.273900 (E_RNA) where: Base-Base interactions energy: -62.816 where: short stacking energy: -27.284 Base-Backbone interact. energy: -0.521 local terms energy: -37.936676 where: bonds (distance) C4'-P energy: -9.433 bonds (distance) P-C4' energy: -9.432 flat angles C4'-P-C4' energy: -8.462 flat angles P-C4'-P energy: -3.061 tors. eta vs tors. theta energy: -7.549 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: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -65.672786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.672786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.672786 (E_RNA) where: Base-Base interactions energy: -29.526 where: short stacking energy: -25.058 Base-Backbone interact. energy: -0.012 local terms energy: -36.134717 where: bonds (distance) C4'-P energy: -8.898 bonds (distance) P-C4' energy: -9.215 flat angles C4'-P-C4' energy: -9.980 flat angles P-C4'-P energy: -3.730 tors. eta vs tors. theta energy: -4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -64.978927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.978927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.978927 (E_RNA) where: Base-Base interactions energy: -38.383 where: short stacking energy: -19.512 Base-Backbone interact. energy: -0.072 local terms energy: -26.523879 where: bonds (distance) C4'-P energy: -9.147 bonds (distance) P-C4' energy: -9.141 flat angles C4'-P-C4' energy: -5.703 flat angles P-C4'-P energy: -1.284 tors. eta vs tors. theta energy: -1.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -66.182419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.182419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.182419 (E_RNA) where: Base-Base interactions energy: -35.209 where: short stacking energy: -26.407 Base-Backbone interact. energy: -0.148 local terms energy: -30.825322 where: bonds (distance) C4'-P energy: -7.735 bonds (distance) P-C4' energy: -8.291 flat angles C4'-P-C4' energy: -7.636 flat angles P-C4'-P energy: -4.865 tors. eta vs tors. theta energy: -2.298 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: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -52.681201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.681201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.681201 (E_RNA) where: Base-Base interactions energy: -18.097 where: short stacking energy: -18.097 Base-Backbone interact. energy: -0.553 local terms energy: -34.031404 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -7.185 flat angles C4'-P-C4' energy: -8.777 flat angles P-C4'-P energy: -5.536 tors. eta vs tors. theta energy: -3.333 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: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -49.345885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.345885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.345885 (E_RNA) where: Base-Base interactions energy: -18.159 where: short stacking energy: -13.681 Base-Backbone interact. energy: -0.009 local terms energy: -31.177951 where: bonds (distance) C4'-P energy: -8.252 bonds (distance) P-C4' energy: -8.953 flat angles C4'-P-C4' energy: -8.017 flat angles P-C4'-P energy: -3.903 tors. eta vs tors. theta energy: -2.053 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: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -54.513061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.513061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.513061 (E_RNA) where: Base-Base interactions energy: -33.719 where: short stacking energy: -12.652 Base-Backbone interact. energy: -0.082 local terms energy: -20.712316 where: bonds (distance) C4'-P energy: -9.503 bonds (distance) P-C4' energy: -5.971 flat angles C4'-P-C4' energy: -5.167 flat angles P-C4'-P energy: -2.433 tors. eta vs tors. theta energy: 2.362 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: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -100.868647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.868647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.868647 (E_RNA) where: Base-Base interactions energy: -56.860 where: short stacking energy: -35.755 Base-Backbone interact. energy: -0.002 local terms energy: -44.006251 where: bonds (distance) C4'-P energy: -9.557 bonds (distance) P-C4' energy: -9.997 flat angles C4'-P-C4' energy: -9.319 flat angles P-C4'-P energy: -5.943 tors. eta vs tors. theta energy: -9.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -103.262737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.262737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.262737 (E_RNA) where: Base-Base interactions energy: -66.500 where: short stacking energy: -25.132 Base-Backbone interact. energy: -0.876 local terms energy: -35.886511 where: bonds (distance) C4'-P energy: -8.356 bonds (distance) P-C4' energy: -8.355 flat angles C4'-P-C4' energy: -10.071 flat angles P-C4'-P energy: -6.553 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: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -96.727679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.727679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.727679 (E_RNA) where: Base-Base interactions energy: -58.011 where: short stacking energy: -31.213 Base-Backbone interact. energy: -0.005 local terms energy: -38.711636 where: bonds (distance) C4'-P energy: -8.268 bonds (distance) P-C4' energy: -7.153 flat angles C4'-P-C4' energy: -7.364 flat angles P-C4'-P energy: -7.223 tors. eta vs tors. theta energy: -8.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -100.450874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.450874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.450874 (E_RNA) where: Base-Base interactions energy: -64.894 where: short stacking energy: -28.197 Base-Backbone interact. energy: -0.092 local terms energy: -35.464828 where: bonds (distance) C4'-P energy: -8.446 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -8.076 flat angles P-C4'-P energy: -4.472 tors. eta vs tors. theta energy: -4.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -61.812435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.812435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.812435 (E_RNA) where: Base-Base interactions energy: -29.458 where: short stacking energy: -21.818 Base-Backbone interact. energy: -0.074 local terms energy: -32.281173 where: bonds (distance) C4'-P energy: -7.445 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -8.040 flat angles P-C4'-P energy: -6.223 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: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -61.718280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.718280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.718280 (E_RNA) where: Base-Base interactions energy: -20.803 where: short stacking energy: -17.968 Base-Backbone interact. energy: -0.020 local terms energy: -40.896133 where: bonds (distance) C4'-P energy: -9.441 bonds (distance) P-C4' energy: -10.391 flat angles C4'-P-C4' energy: -8.795 flat angles P-C4'-P energy: -8.630 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: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -56.148620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.148620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.148620 (E_RNA) where: Base-Base interactions energy: -22.796 where: short stacking energy: -22.796 Base-Backbone interact. energy: -0.009 local terms energy: -33.343456 where: bonds (distance) C4'-P energy: -5.880 bonds (distance) P-C4' energy: -9.426 flat angles C4'-P-C4' energy: -7.333 flat angles P-C4'-P energy: -6.177 tors. eta vs tors. theta energy: -4.527 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: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -56.403879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.403879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.403879 (E_RNA) where: Base-Base interactions energy: -29.799 where: short stacking energy: -27.324 Base-Backbone interact. energy: -0.622 local terms energy: -25.982540 where: bonds (distance) C4'-P energy: -4.170 bonds (distance) P-C4' energy: -7.948 flat angles C4'-P-C4' energy: -4.907 flat angles P-C4'-P energy: -4.097 tors. eta vs tors. theta energy: -4.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -49.536296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.536296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.536296 (E_RNA) where: Base-Base interactions energy: -22.799 where: short stacking energy: -22.725 Base-Backbone interact. energy: -0.048 local terms energy: -26.688598 where: bonds (distance) C4'-P energy: -7.938 bonds (distance) P-C4' energy: -7.589 flat angles C4'-P-C4' energy: -4.434 flat angles P-C4'-P energy: -1.464 tors. eta vs tors. theta energy: -5.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -50.127525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.127525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.127525 (E_RNA) where: Base-Base interactions energy: -15.768 where: short stacking energy: -15.274 Base-Backbone interact. energy: -0.000 local terms energy: -34.359361 where: bonds (distance) C4'-P energy: -7.229 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -6.749 flat angles P-C4'-P energy: -5.311 tors. eta vs tors. theta energy: -4.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -107.834566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.834566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.834566 (E_RNA) where: Base-Base interactions energy: -76.689 where: short stacking energy: -16.842 Base-Backbone interact. energy: -0.923 local terms energy: -30.222395 where: bonds (distance) C4'-P energy: -4.203 bonds (distance) P-C4' energy: -8.841 flat angles C4'-P-C4' energy: -7.663 flat angles P-C4'-P energy: -6.447 tors. eta vs tors. theta energy: -3.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -100.982210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.982210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.982210 (E_RNA) where: Base-Base interactions energy: -59.806 where: short stacking energy: -31.582 Base-Backbone interact. energy: -0.002 local terms energy: -41.174455 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -8.302 flat angles C4'-P-C4' energy: -8.602 flat angles P-C4'-P energy: -6.586 tors. eta vs tors. theta energy: -7.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -97.800460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.800460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.800460 (E_RNA) where: Base-Base interactions energy: -62.465 where: short stacking energy: -29.088 Base-Backbone interact. energy: -0.029 local terms energy: -35.306851 where: bonds (distance) C4'-P energy: -9.308 bonds (distance) P-C4' energy: -7.687 flat angles C4'-P-C4' energy: -7.911 flat angles P-C4'-P energy: -5.006 tors. eta vs tors. theta energy: -5.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -93.176335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.176335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.176335 (E_RNA) where: Base-Base interactions energy: -55.907 where: short stacking energy: -27.766 Base-Backbone interact. energy: -0.746 local terms energy: -36.523152 where: bonds (distance) C4'-P energy: -7.246 bonds (distance) P-C4' energy: -10.168 flat angles C4'-P-C4' energy: -8.972 flat angles P-C4'-P energy: -5.862 tors. eta vs tors. theta energy: -4.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -66.627742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.627742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.627742 (E_RNA) where: Base-Base interactions energy: -24.204 where: short stacking energy: -24.204 Base-Backbone interact. energy: -0.101 local terms energy: -42.323103 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -10.023 flat angles C4'-P-C4' energy: -9.723 flat angles P-C4'-P energy: -5.514 tors. eta vs tors. theta energy: -6.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -56.161697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.161697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.161697 (E_RNA) where: Base-Base interactions energy: -19.857 where: short stacking energy: -18.802 Base-Backbone interact. energy: 0.164 local terms energy: -36.468606 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -6.392 flat angles P-C4'-P energy: -5.154 tors. eta vs tors. theta energy: -4.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -70.776468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.776468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.776468 (E_RNA) where: Base-Base interactions energy: -37.090 where: short stacking energy: -31.870 Base-Backbone interact. energy: -0.000 local terms energy: -33.686243 where: bonds (distance) C4'-P energy: -5.234 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -7.278 flat angles P-C4'-P energy: -4.575 tors. eta vs tors. theta energy: -9.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -51.311524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.311524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.311524 (E_RNA) where: Base-Base interactions energy: -21.274 where: short stacking energy: -15.498 Base-Backbone interact. energy: -0.122 local terms energy: -29.915236 where: bonds (distance) C4'-P energy: -4.539 bonds (distance) P-C4' energy: -8.570 flat angles C4'-P-C4' energy: -6.692 flat angles P-C4'-P energy: -5.846 tors. eta vs tors. theta energy: -4.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -54.271905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.271905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.271905 (E_RNA) where: Base-Base interactions energy: -19.494 where: short stacking energy: -19.494 Base-Backbone interact. energy: -0.036 local terms energy: -34.741236 where: bonds (distance) C4'-P energy: -6.981 bonds (distance) P-C4' energy: -10.401 flat angles C4'-P-C4' energy: -8.799 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -2.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -43.705929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.705929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.705929 (E_RNA) where: Base-Base interactions energy: -17.256 where: short stacking energy: -17.256 Base-Backbone interact. energy: -0.014 local terms energy: -26.435207 where: bonds (distance) C4'-P energy: -7.015 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -6.258 flat angles P-C4'-P energy: -3.129 tors. eta vs tors. theta energy: -1.993 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: 269 Temperature: 0.900000 Total energy: -109.296519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.296519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.296519 (E_RNA) where: Base-Base interactions energy: -76.855 where: short stacking energy: -24.529 Base-Backbone interact. energy: -0.029 local terms energy: -32.412169 where: bonds (distance) C4'-P energy: -7.461 bonds (distance) P-C4' energy: -9.267 flat angles C4'-P-C4' energy: -6.196 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -1.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -101.884879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.884879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.884879 (E_RNA) where: Base-Base interactions energy: -62.065 where: short stacking energy: -29.231 Base-Backbone interact. energy: -0.012 local terms energy: -39.808191 where: bonds (distance) C4'-P energy: -7.896 bonds (distance) P-C4' energy: -6.137 flat angles C4'-P-C4' energy: -8.558 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: -10.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -107.929086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.929086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.929086 (E_RNA) where: Base-Base interactions energy: -66.487 where: short stacking energy: -36.741 Base-Backbone interact. energy: 1.536 local terms energy: -42.978079 where: bonds (distance) C4'-P energy: -7.717 bonds (distance) P-C4' energy: -10.687 flat angles C4'-P-C4' energy: -9.378 flat angles P-C4'-P energy: -5.639 tors. eta vs tors. theta energy: -9.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -92.729302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.729302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.729302 (E_RNA) where: Base-Base interactions energy: -57.696 where: short stacking energy: -24.043 Base-Backbone interact. energy: -0.732 local terms energy: -34.301174 where: bonds (distance) C4'-P energy: -8.338 bonds (distance) P-C4' energy: -5.992 flat angles C4'-P-C4' energy: -9.695 flat angles P-C4'-P energy: -6.768 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: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -66.634621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.634621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.634621 (E_RNA) where: Base-Base interactions energy: -29.700 where: short stacking energy: -19.626 Base-Backbone interact. energy: -0.008 local terms energy: -36.925872 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -9.506 flat angles C4'-P-C4' energy: -6.136 flat angles P-C4'-P energy: -5.563 tors. eta vs tors. theta energy: -5.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -69.214172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.214172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.214172 (E_RNA) where: Base-Base interactions energy: -34.854 where: short stacking energy: -28.079 Base-Backbone interact. energy: -0.080 local terms energy: -34.280287 where: bonds (distance) C4'-P energy: -5.880 bonds (distance) P-C4' energy: -8.820 flat angles C4'-P-C4' energy: -8.699 flat angles P-C4'-P energy: -6.674 tors. eta vs tors. theta energy: -4.208 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: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -51.996725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.996725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.996725 (E_RNA) where: Base-Base interactions energy: -21.685 where: short stacking energy: -17.109 Base-Backbone interact. energy: -0.180 local terms energy: -30.131608 where: bonds (distance) C4'-P energy: -6.919 bonds (distance) P-C4' energy: -8.464 flat angles C4'-P-C4' energy: -10.145 flat angles P-C4'-P energy: -6.975 tors. eta vs tors. theta energy: 2.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -52.933002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.933002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.933002 (E_RNA) where: Base-Base interactions energy: -18.810 where: short stacking energy: -18.315 Base-Backbone interact. energy: -0.105 local terms energy: -34.018376 where: bonds (distance) C4'-P energy: -9.788 bonds (distance) P-C4' energy: -8.105 flat angles C4'-P-C4' energy: -7.879 flat angles P-C4'-P energy: -6.321 tors. eta vs tors. theta energy: -1.926 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: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -64.388701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.388701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.388701 (E_RNA) where: Base-Base interactions energy: -31.642 where: short stacking energy: -18.261 Base-Backbone interact. energy: -0.042 local terms energy: -32.705633 where: bonds (distance) C4'-P energy: -6.302 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -8.118 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -3.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -41.611284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.611284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.611284 (E_RNA) where: Base-Base interactions energy: -12.247 where: short stacking energy: -12.247 Base-Backbone interact. energy: -0.010 local terms energy: -29.353619 where: bonds (distance) C4'-P energy: -7.581 bonds (distance) P-C4' energy: -10.218 flat angles C4'-P-C4' energy: -5.098 flat angles P-C4'-P energy: -4.440 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: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -103.507060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.507060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.507060 (E_RNA) where: Base-Base interactions energy: -63.014 where: short stacking energy: -32.358 Base-Backbone interact. energy: -0.671 local terms energy: -39.821787 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -9.215 flat angles C4'-P-C4' energy: -8.830 flat angles P-C4'-P energy: -4.452 tors. eta vs tors. theta energy: -7.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -104.392304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.392304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.392304 (E_RNA) where: Base-Base interactions energy: -67.965 where: short stacking energy: -21.469 Base-Backbone interact. energy: 0.637 local terms energy: -37.063812 where: bonds (distance) C4'-P energy: -10.148 bonds (distance) P-C4' energy: -10.361 flat angles C4'-P-C4' energy: -7.318 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -2.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -97.165336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.165336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.165336 (E_RNA) where: Base-Base interactions energy: -64.815 where: short stacking energy: -31.482 Base-Backbone interact. energy: -0.002 local terms energy: -32.348574 where: bonds (distance) C4'-P energy: -8.501 bonds (distance) P-C4' energy: -4.797 flat angles C4'-P-C4' energy: -6.459 flat angles P-C4'-P energy: -5.308 tors. eta vs tors. theta energy: -7.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -97.566034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.566034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.566034 (E_RNA) where: Base-Base interactions energy: -56.730 where: short stacking energy: -28.966 Base-Backbone interact. energy: -0.004 local terms energy: -40.832512 where: bonds (distance) C4'-P energy: -9.619 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -6.351 flat angles P-C4'-P energy: -6.325 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: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -75.557399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.557399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.557399 (E_RNA) where: Base-Base interactions energy: -40.213 where: short stacking energy: -23.913 Base-Backbone interact. energy: 0.304 local terms energy: -35.648363 where: bonds (distance) C4'-P energy: -8.351 bonds (distance) P-C4' energy: -8.908 flat angles C4'-P-C4' energy: -8.558 flat angles P-C4'-P energy: -5.743 tors. eta vs tors. theta energy: -4.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -51.833266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.833266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.833266 (E_RNA) where: Base-Base interactions energy: -19.905 where: short stacking energy: -18.425 Base-Backbone interact. energy: -0.020 local terms energy: -31.908270 where: bonds (distance) C4'-P energy: -6.802 bonds (distance) P-C4' energy: -6.440 flat angles C4'-P-C4' energy: -8.242 flat angles P-C4'-P energy: -5.063 tors. eta vs tors. theta energy: -5.360 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: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -57.385505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.385505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.385505 (E_RNA) where: Base-Base interactions energy: -22.911 where: short stacking energy: -22.911 Base-Backbone interact. energy: -0.702 local terms energy: -33.771774 where: bonds (distance) C4'-P energy: -9.155 bonds (distance) P-C4' energy: -9.873 flat angles C4'-P-C4' energy: -7.494 flat angles P-C4'-P energy: -5.922 tors. eta vs tors. theta energy: -1.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -56.296731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.296731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.296731 (E_RNA) where: Base-Base interactions energy: -23.132 where: short stacking energy: -22.971 Base-Backbone interact. energy: -0.004 local terms energy: -33.161311 where: bonds (distance) C4'-P energy: -8.679 bonds (distance) P-C4' energy: -7.196 flat angles C4'-P-C4' energy: -5.758 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -4.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -59.980972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.980972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.980972 (E_RNA) where: Base-Base interactions energy: -29.249 where: short stacking energy: -20.415 Base-Backbone interact. energy: -0.036 local terms energy: -30.695843 where: bonds (distance) C4'-P energy: -7.470 bonds (distance) P-C4' energy: -7.190 flat angles C4'-P-C4' energy: -9.552 flat angles P-C4'-P energy: -6.050 tors. eta vs tors. theta energy: -0.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -53.859265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.859265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.859265 (E_RNA) where: Base-Base interactions energy: -29.140 where: short stacking energy: -10.441 Base-Backbone interact. energy: -0.019 local terms energy: -24.700007 where: bonds (distance) C4'-P energy: -8.356 bonds (distance) P-C4' energy: -8.693 flat angles C4'-P-C4' energy: -7.453 flat angles P-C4'-P energy: -3.833 tors. eta vs tors. theta energy: 3.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -100.556233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.556233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.556233 (E_RNA) where: Base-Base interactions energy: -60.664 where: short stacking energy: -28.054 Base-Backbone interact. energy: -0.712 local terms energy: -39.180270 where: bonds (distance) C4'-P energy: -6.227 bonds (distance) P-C4' energy: -10.584 flat angles C4'-P-C4' energy: -9.653 flat angles P-C4'-P energy: -5.350 tors. eta vs tors. theta energy: -7.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -100.849733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.849733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.849733 (E_RNA) where: Base-Base interactions energy: -59.483 where: short stacking energy: -29.444 Base-Backbone interact. energy: -0.000 local terms energy: -41.365791 where: bonds (distance) C4'-P energy: -8.794 bonds (distance) P-C4' energy: -9.305 flat angles C4'-P-C4' energy: -10.633 flat angles P-C4'-P energy: -5.012 tors. eta vs tors. theta energy: -7.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -101.773489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.773489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.773489 (E_RNA) where: Base-Base interactions energy: -66.798 where: short stacking energy: -16.612 Base-Backbone interact. energy: -0.096 local terms energy: -34.879319 where: bonds (distance) C4'-P energy: -8.872 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -9.211 flat angles P-C4'-P energy: -5.570 tors. eta vs tors. theta energy: -0.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -90.309565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.309565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.309565 (E_RNA) where: Base-Base interactions energy: -53.503 where: short stacking energy: -26.864 Base-Backbone interact. energy: -0.118 local terms energy: -36.689058 where: bonds (distance) C4'-P energy: -9.419 bonds (distance) P-C4' energy: -9.175 flat angles C4'-P-C4' energy: -5.967 flat angles P-C4'-P energy: -6.051 tors. eta vs tors. theta energy: -6.077 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: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -67.955535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.955535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.955535 (E_RNA) where: Base-Base interactions energy: -30.462 where: short stacking energy: -20.837 Base-Backbone interact. energy: 0.691 local terms energy: -38.184210 where: bonds (distance) C4'-P energy: -6.361 bonds (distance) P-C4' energy: -10.351 flat angles C4'-P-C4' energy: -8.471 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -5.219 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: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -58.321750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.321750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.321750 (E_RNA) where: Base-Base interactions energy: -28.891 where: short stacking energy: -12.891 Base-Backbone interact. energy: -0.127 local terms energy: -29.304190 where: bonds (distance) C4'-P energy: -4.556 bonds (distance) P-C4' energy: -8.784 flat angles C4'-P-C4' energy: -6.538 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -2.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -54.138871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.138871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.138871 (E_RNA) where: Base-Base interactions energy: -20.830 where: short stacking energy: -20.642 Base-Backbone interact. energy: -0.013 local terms energy: -33.296465 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -7.945 flat angles C4'-P-C4' energy: -7.135 flat angles P-C4'-P energy: -4.141 tors. eta vs tors. theta energy: -3.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -49.120085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.120085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.120085 (E_RNA) where: Base-Base interactions energy: -12.975 where: short stacking energy: -13.241 Base-Backbone interact. energy: -0.563 local terms energy: -35.582489 where: bonds (distance) C4'-P energy: -10.215 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -6.261 flat angles P-C4'-P energy: -3.023 tors. eta vs tors. theta energy: -5.182 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: 271 Temperature: 1.300000 Total energy: -55.273278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.273278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.273278 (E_RNA) where: Base-Base interactions energy: -21.559 where: short stacking energy: -21.559 Base-Backbone interact. energy: -0.010 local terms energy: -33.703779 where: bonds (distance) C4'-P energy: -7.300 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -9.911 flat angles P-C4'-P energy: -5.335 tors. eta vs tors. theta energy: -3.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -58.699311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.699311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.699311 (E_RNA) where: Base-Base interactions energy: -28.690 where: short stacking energy: -19.428 Base-Backbone interact. energy: -0.532 local terms energy: -29.477544 where: bonds (distance) C4'-P energy: -8.430 bonds (distance) P-C4' energy: -10.226 flat angles C4'-P-C4' energy: -6.773 flat angles P-C4'-P energy: -0.630 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: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -101.263807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.263807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.263807 (E_RNA) where: Base-Base interactions energy: -59.300 where: short stacking energy: -29.852 Base-Backbone interact. energy: -0.074 local terms energy: -41.889796 where: bonds (distance) C4'-P energy: -7.714 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -8.391 flat angles P-C4'-P energy: -7.006 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: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -92.128998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.128998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.128998 (E_RNA) where: Base-Base interactions energy: -52.120 where: short stacking energy: -25.425 Base-Backbone interact. energy: -0.040 local terms energy: -39.969235 where: bonds (distance) C4'-P energy: -8.020 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -8.676 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -5.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -100.348858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.348858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.348858 (E_RNA) where: Base-Base interactions energy: -62.063 where: short stacking energy: -34.010 Base-Backbone interact. energy: -0.010 local terms energy: -38.276811 where: bonds (distance) C4'-P energy: -7.450 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -7.933 flat angles P-C4'-P energy: -5.777 tors. eta vs tors. theta energy: -8.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -78.605740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.605740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.605740 (E_RNA) where: Base-Base interactions energy: -47.455 where: short stacking energy: -26.035 Base-Backbone interact. energy: -0.102 local terms energy: -31.048397 where: bonds (distance) C4'-P energy: -8.144 bonds (distance) P-C4' energy: -9.482 flat angles C4'-P-C4' energy: -5.842 flat angles P-C4'-P energy: -5.603 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: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -70.901284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.901284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.901284 (E_RNA) where: Base-Base interactions energy: -35.978 where: short stacking energy: -16.522 Base-Backbone interact. energy: 0.852 local terms energy: -35.776013 where: bonds (distance) C4'-P energy: -9.754 bonds (distance) P-C4' energy: -10.433 flat angles C4'-P-C4' energy: -10.214 flat angles P-C4'-P energy: -4.432 tors. eta vs tors. theta energy: -0.943 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: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -61.545513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.545513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.545513 (E_RNA) where: Base-Base interactions energy: -27.773 where: short stacking energy: -25.743 Base-Backbone interact. energy: -0.002 local terms energy: -33.770602 where: bonds (distance) C4'-P energy: -5.855 bonds (distance) P-C4' energy: -9.386 flat angles C4'-P-C4' energy: -8.810 flat angles P-C4'-P energy: -3.536 tors. eta vs tors. theta energy: -6.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -63.744820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.744820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.744820 (E_RNA) where: Base-Base interactions energy: -25.507 where: short stacking energy: -25.507 Base-Backbone interact. energy: -0.032 local terms energy: -38.205678 where: bonds (distance) C4'-P energy: -8.137 bonds (distance) P-C4' energy: -9.098 flat angles C4'-P-C4' energy: -6.216 flat angles P-C4'-P energy: -4.552 tors. eta vs tors. theta energy: -10.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -46.989419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.989419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.989419 (E_RNA) where: Base-Base interactions energy: -17.082 where: short stacking energy: -12.943 Base-Backbone interact. energy: -0.334 local terms energy: -29.573766 where: bonds (distance) C4'-P energy: -7.097 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -5.995 flat angles P-C4'-P energy: -2.693 tors. eta vs tors. theta energy: -2.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -55.259776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.259776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.259776 (E_RNA) where: Base-Base interactions energy: -23.253 where: short stacking energy: -14.803 Base-Backbone interact. energy: -0.090 local terms energy: -31.916571 where: bonds (distance) C4'-P energy: -8.728 bonds (distance) P-C4' energy: -5.720 flat angles C4'-P-C4' energy: -7.876 flat angles P-C4'-P energy: -5.220 tors. eta vs tors. theta energy: -4.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -56.684210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.684210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.684210 (E_RNA) where: Base-Base interactions energy: -24.334 where: short stacking energy: -25.689 Base-Backbone interact. energy: -0.096 local terms energy: -32.253816 where: bonds (distance) C4'-P energy: -8.100 bonds (distance) P-C4' energy: -6.897 flat angles C4'-P-C4' energy: -4.662 flat angles P-C4'-P energy: -5.805 tors. eta vs tors. theta energy: -6.789 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: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -106.072969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.072969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.072969 (E_RNA) where: Base-Base interactions energy: -63.548 where: short stacking energy: -35.296 Base-Backbone interact. energy: -0.011 local terms energy: -42.513521 where: bonds (distance) C4'-P energy: -9.333 bonds (distance) P-C4' energy: -7.628 flat angles C4'-P-C4' energy: -9.930 flat angles P-C4'-P energy: -3.517 tors. eta vs tors. theta energy: -12.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -92.976442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.976442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.976442 (E_RNA) where: Base-Base interactions energy: -50.336 where: short stacking energy: -28.848 Base-Backbone interact. energy: -0.052 local terms energy: -42.589237 where: bonds (distance) C4'-P energy: -9.458 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -9.941 flat angles P-C4'-P energy: -7.141 tors. eta vs tors. theta energy: -7.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -97.350378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.350378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.350378 (E_RNA) where: Base-Base interactions energy: -57.745 where: short stacking energy: -27.176 Base-Backbone interact. energy: -0.000 local terms energy: -39.604862 where: bonds (distance) C4'-P energy: -9.288 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -9.684 flat angles P-C4'-P energy: -3.706 tors. eta vs tors. theta energy: -8.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -76.006448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.006448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.006448 (E_RNA) where: Base-Base interactions energy: -36.240 where: short stacking energy: -24.211 Base-Backbone interact. energy: -0.039 local terms energy: -39.727101 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -8.619 flat angles C4'-P-C4' energy: -8.959 flat angles P-C4'-P energy: -5.585 tors. eta vs tors. theta energy: -6.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -62.952633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.952633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.952633 (E_RNA) where: Base-Base interactions energy: -34.968 where: short stacking energy: -32.514 Base-Backbone interact. energy: -0.000 local terms energy: -27.984450 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -6.290 flat angles C4'-P-C4' energy: -4.941 flat angles P-C4'-P energy: -3.114 tors. eta vs tors. theta energy: -4.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -57.760259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.760259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.760259 (E_RNA) where: Base-Base interactions energy: -25.485 where: short stacking energy: -16.613 Base-Backbone interact. energy: -0.610 local terms energy: -31.665256 where: bonds (distance) C4'-P energy: -7.080 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -6.218 flat angles P-C4'-P energy: -7.034 tors. eta vs tors. theta energy: -1.147 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: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -55.918377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.918377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.918377 (E_RNA) where: Base-Base interactions energy: -22.949 where: short stacking energy: -22.949 Base-Backbone interact. energy: -0.017 local terms energy: -32.951829 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -8.628 flat angles C4'-P-C4' energy: -5.529 flat angles P-C4'-P energy: -6.360 tors. eta vs tors. theta energy: -2.841 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: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -56.923876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.923876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.923876 (E_RNA) where: Base-Base interactions energy: -23.583 where: short stacking energy: -16.200 Base-Backbone interact. energy: -0.028 local terms energy: -33.312757 where: bonds (distance) C4'-P energy: -8.402 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -10.629 flat angles P-C4'-P energy: -4.874 tors. eta vs tors. theta energy: -0.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -48.724707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.724707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.724707 (E_RNA) where: Base-Base interactions energy: -24.771 where: short stacking energy: -13.831 Base-Backbone interact. energy: 0.599 local terms energy: -24.553165 where: bonds (distance) C4'-P energy: -5.465 bonds (distance) P-C4' energy: -5.958 flat angles C4'-P-C4' energy: -9.052 flat angles P-C4'-P energy: -5.997 tors. eta vs tors. theta energy: 1.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -49.684135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.684135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.684135 (E_RNA) where: Base-Base interactions energy: -18.037 where: short stacking energy: -11.417 Base-Backbone interact. energy: 0.469 local terms energy: -32.115381 where: bonds (distance) C4'-P energy: -8.260 bonds (distance) P-C4' energy: -8.298 flat angles C4'-P-C4' energy: -7.470 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -1.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -109.892699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.892699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.892699 (E_RNA) where: Base-Base interactions energy: -67.434 where: short stacking energy: -35.863 Base-Backbone interact. energy: -0.003 local terms energy: -42.455484 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -6.874 flat angles C4'-P-C4' energy: -10.025 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -8.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -108.077553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.077553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.077553 (E_RNA) where: Base-Base interactions energy: -63.873 where: short stacking energy: -36.472 Base-Backbone interact. energy: -0.002 local terms energy: -44.202696 where: bonds (distance) C4'-P energy: -8.800 bonds (distance) P-C4' energy: -9.746 flat angles C4'-P-C4' energy: -9.444 flat angles P-C4'-P energy: -6.528 tors. eta vs tors. theta energy: -9.685 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: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -98.058265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.058265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.058265 (E_RNA) where: Base-Base interactions energy: -57.377 where: short stacking energy: -28.034 Base-Backbone interact. energy: -0.240 local terms energy: -40.441437 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -8.070 flat angles C4'-P-C4' energy: -8.779 flat angles P-C4'-P energy: -5.895 tors. eta vs tors. theta energy: -7.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -64.184848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.184848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.184848 (E_RNA) where: Base-Base interactions energy: -26.363 where: short stacking energy: -26.363 Base-Backbone interact. energy: -0.000 local terms energy: -37.821790 where: bonds (distance) C4'-P energy: -9.088 bonds (distance) P-C4' energy: -7.262 flat angles C4'-P-C4' energy: -9.747 flat angles P-C4'-P energy: -4.474 tors. eta vs tors. theta energy: -7.251 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: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -66.793860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.793860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.793860 (E_RNA) where: Base-Base interactions energy: -32.937 where: short stacking energy: -25.617 Base-Backbone interact. energy: -0.090 local terms energy: -33.766048 where: bonds (distance) C4'-P energy: -9.308 bonds (distance) P-C4' energy: -8.935 flat angles C4'-P-C4' energy: -9.072 flat angles P-C4'-P energy: -3.953 tors. eta vs tors. theta energy: -2.499 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: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -61.884196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.884196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.884196 (E_RNA) where: Base-Base interactions energy: -28.948 where: short stacking energy: -22.355 Base-Backbone interact. energy: 0.468 local terms energy: -33.404250 where: bonds (distance) C4'-P energy: -7.594 bonds (distance) P-C4' energy: -7.027 flat angles C4'-P-C4' energy: -10.228 flat angles P-C4'-P energy: -5.520 tors. eta vs tors. theta energy: -3.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -56.156525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.156525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.156525 (E_RNA) where: Base-Base interactions energy: -16.968 where: short stacking energy: -16.517 Base-Backbone interact. energy: -0.003 local terms energy: -39.185888 where: bonds (distance) C4'-P energy: -9.105 bonds (distance) P-C4' energy: -9.506 flat angles C4'-P-C4' energy: -8.206 flat angles P-C4'-P energy: -7.877 tors. eta vs tors. theta energy: -4.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -51.326128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.326128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.326128 (E_RNA) where: Base-Base interactions energy: -20.527 where: short stacking energy: -20.527 Base-Backbone interact. energy: -0.057 local terms energy: -30.742862 where: bonds (distance) C4'-P energy: -9.838 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -6.402 flat angles P-C4'-P energy: -3.821 tors. eta vs tors. theta energy: -0.496 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: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -54.347863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.347863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.347863 (E_RNA) where: Base-Base interactions energy: -25.770 where: short stacking energy: -20.062 Base-Backbone interact. energy: -0.002 local terms energy: -28.575968 where: bonds (distance) C4'-P energy: -8.704 bonds (distance) P-C4' energy: -7.632 flat angles C4'-P-C4' energy: -8.726 flat angles P-C4'-P energy: -1.896 tors. eta vs tors. theta energy: -1.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -52.204651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.204651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.204651 (E_RNA) where: Base-Base interactions energy: -20.525 where: short stacking energy: -17.456 Base-Backbone interact. energy: -0.142 local terms energy: -31.536969 where: bonds (distance) C4'-P energy: -9.096 bonds (distance) P-C4' energy: -5.846 flat angles C4'-P-C4' energy: -8.492 flat angles P-C4'-P energy: -4.627 tors. eta vs tors. theta energy: -3.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -106.600768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.600768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.600768 (E_RNA) where: Base-Base interactions energy: -60.598 where: short stacking energy: -30.209 Base-Backbone interact. energy: 0.075 local terms energy: -46.077322 where: bonds (distance) C4'-P energy: -10.331 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -8.807 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -7.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -97.745538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.745538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.745538 (E_RNA) where: Base-Base interactions energy: -56.530 where: short stacking energy: -30.215 Base-Backbone interact. energy: -0.000 local terms energy: -41.215170 where: bonds (distance) C4'-P energy: -8.986 bonds (distance) P-C4' energy: -9.144 flat angles C4'-P-C4' energy: -9.822 flat angles P-C4'-P energy: -4.905 tors. eta vs tors. theta energy: -8.358 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: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -94.825685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.825685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.825685 (E_RNA) where: Base-Base interactions energy: -60.400 where: short stacking energy: -31.461 Base-Backbone interact. energy: -0.004 local terms energy: -34.422088 where: bonds (distance) C4'-P energy: -6.795 bonds (distance) P-C4' energy: -5.381 flat angles C4'-P-C4' energy: -7.498 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -7.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -74.664847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.664847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.664847 (E_RNA) where: Base-Base interactions energy: -36.909 where: short stacking energy: -26.439 Base-Backbone interact. energy: -0.007 local terms energy: -37.748830 where: bonds (distance) C4'-P energy: -8.624 bonds (distance) P-C4' energy: -7.484 flat angles C4'-P-C4' energy: -9.213 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -5.531 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: 275 Temperature: 1.100000 Total energy: -79.358667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.358667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.358667 (E_RNA) where: Base-Base interactions energy: -43.886 where: short stacking energy: -23.081 Base-Backbone interact. energy: -0.086 local terms energy: -35.386143 where: bonds (distance) C4'-P energy: -7.482 bonds (distance) P-C4' energy: -7.392 flat angles C4'-P-C4' energy: -8.828 flat angles P-C4'-P energy: -4.888 tors. eta vs tors. theta energy: -6.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -72.955772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.955772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.955772 (E_RNA) where: Base-Base interactions energy: -34.286 where: short stacking energy: -30.289 Base-Backbone interact. energy: -0.000 local terms energy: -38.669868 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -9.270 flat angles C4'-P-C4' energy: -7.115 flat angles P-C4'-P energy: -5.365 tors. eta vs tors. theta energy: -7.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -52.874450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.874450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.874450 (E_RNA) where: Base-Base interactions energy: -21.896 where: short stacking energy: -21.896 Base-Backbone interact. energy: -0.025 local terms energy: -30.953647 where: bonds (distance) C4'-P energy: -6.517 bonds (distance) P-C4' energy: -9.444 flat angles C4'-P-C4' energy: -3.578 flat angles P-C4'-P energy: -5.646 tors. eta vs tors. theta energy: -5.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -52.421726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.421726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.421726 (E_RNA) where: Base-Base interactions energy: -18.720 where: short stacking energy: -18.720 Base-Backbone interact. energy: -0.370 local terms energy: -33.331386 where: bonds (distance) C4'-P energy: -8.177 bonds (distance) P-C4' energy: -6.892 flat angles C4'-P-C4' energy: -9.376 flat angles P-C4'-P energy: -5.292 tors. eta vs tors. theta energy: -3.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -51.595380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.595380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.595380 (E_RNA) where: Base-Base interactions energy: -16.749 where: short stacking energy: -15.547 Base-Backbone interact. energy: -0.312 local terms energy: -34.534176 where: bonds (distance) C4'-P energy: -8.666 bonds (distance) P-C4' energy: -9.270 flat angles C4'-P-C4' energy: -6.159 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -2.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -62.261360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.261360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.261360 (E_RNA) where: Base-Base interactions energy: -27.672 where: short stacking energy: -22.925 Base-Backbone interact. energy: -0.021 local terms energy: -34.568226 where: bonds (distance) C4'-P energy: -7.594 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -9.023 flat angles P-C4'-P energy: -5.129 tors. eta vs tors. theta energy: -4.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -106.482346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.482346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.482346 (E_RNA) where: Base-Base interactions energy: -66.463 where: short stacking energy: -31.675 Base-Backbone interact. energy: -0.054 local terms energy: -39.965722 where: bonds (distance) C4'-P energy: -9.122 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -4.676 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: -8.135 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: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -96.098281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.098281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.098281 (E_RNA) where: Base-Base interactions energy: -58.818 where: short stacking energy: -30.350 Base-Backbone interact. energy: -0.102 local terms energy: -37.178445 where: bonds (distance) C4'-P energy: -8.517 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -9.073 flat angles P-C4'-P energy: -3.415 tors. eta vs tors. theta energy: -6.011 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: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -95.178545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.178545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.178545 (E_RNA) where: Base-Base interactions energy: -55.045 where: short stacking energy: -27.920 Base-Backbone interact. energy: -0.001 local terms energy: -40.133140 where: bonds (distance) C4'-P energy: -8.331 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -8.084 flat angles P-C4'-P energy: -5.509 tors. eta vs tors. theta energy: -9.128 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: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -91.819753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.819753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.819753 (E_RNA) where: Base-Base interactions energy: -48.395 where: short stacking energy: -26.477 Base-Backbone interact. energy: -0.091 local terms energy: -43.333314 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -8.983 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -5.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -60.463325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.463325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.463325 (E_RNA) where: Base-Base interactions energy: -26.553 where: short stacking energy: -18.945 Base-Backbone interact. energy: -0.838 local terms energy: -33.071812 where: bonds (distance) C4'-P energy: -6.989 bonds (distance) P-C4' energy: -8.729 flat angles C4'-P-C4' energy: -7.412 flat angles P-C4'-P energy: -6.059 tors. eta vs tors. theta energy: -3.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -78.892240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.892240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.892240 (E_RNA) where: Base-Base interactions energy: -45.905 where: short stacking energy: -21.398 Base-Backbone interact. energy: -0.088 local terms energy: -32.899496 where: bonds (distance) C4'-P energy: -7.080 bonds (distance) P-C4' energy: -8.845 flat angles C4'-P-C4' energy: -9.951 flat angles P-C4'-P energy: -5.554 tors. eta vs tors. theta energy: -1.469 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: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -54.313844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.313844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.313844 (E_RNA) where: Base-Base interactions energy: -18.990 where: short stacking energy: -18.990 Base-Backbone interact. energy: -0.078 local terms energy: -35.245233 where: bonds (distance) C4'-P energy: -8.508 bonds (distance) P-C4' energy: -8.420 flat angles C4'-P-C4' energy: -7.518 flat angles P-C4'-P energy: -7.156 tors. eta vs tors. theta energy: -3.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -51.888500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.888500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.888500 (E_RNA) where: Base-Base interactions energy: -18.602 where: short stacking energy: -18.602 Base-Backbone interact. energy: -0.012 local terms energy: -33.275081 where: bonds (distance) C4'-P energy: -7.379 bonds (distance) P-C4' energy: -9.693 flat angles C4'-P-C4' energy: -6.368 flat angles P-C4'-P energy: -5.311 tors. eta vs tors. theta energy: -4.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -56.788940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.788940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.788940 (E_RNA) where: Base-Base interactions energy: -23.637 where: short stacking energy: -18.998 Base-Backbone interact. energy: -0.159 local terms energy: -32.992786 where: bonds (distance) C4'-P energy: -9.887 bonds (distance) P-C4' energy: -10.582 flat angles C4'-P-C4' energy: -7.453 flat angles P-C4'-P energy: -3.653 tors. eta vs tors. theta energy: -1.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -46.686017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.686017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.686017 (E_RNA) where: Base-Base interactions energy: -18.137 where: short stacking energy: -8.231 Base-Backbone interact. energy: -0.046 local terms energy: -28.503173 where: bonds (distance) C4'-P energy: -7.787 bonds (distance) P-C4' energy: -7.693 flat angles C4'-P-C4' energy: -7.311 flat angles P-C4'-P energy: -5.774 tors. eta vs tors. theta energy: 0.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -106.294438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.294438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.294438 (E_RNA) where: Base-Base interactions energy: -69.333 where: short stacking energy: -34.590 Base-Backbone interact. energy: -0.987 local terms energy: -35.974439 where: bonds (distance) C4'-P energy: -6.775 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -8.744 flat angles P-C4'-P energy: -3.946 tors. eta vs tors. theta energy: -5.875 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: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -99.367306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.367306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.367306 (E_RNA) where: Base-Base interactions energy: -58.058 where: short stacking energy: -28.893 Base-Backbone interact. energy: -0.000 local terms energy: -41.309324 where: bonds (distance) C4'-P energy: -9.396 bonds (distance) P-C4' energy: -9.376 flat angles C4'-P-C4' energy: -10.417 flat angles P-C4'-P energy: -3.961 tors. eta vs tors. theta energy: -8.160 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: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -91.773320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.773320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.773320 (E_RNA) where: Base-Base interactions energy: -56.612 where: short stacking energy: -25.111 Base-Backbone interact. energy: -0.051 local terms energy: -35.110835 where: bonds (distance) C4'-P energy: -7.486 bonds (distance) P-C4' energy: -9.699 flat angles C4'-P-C4' energy: -7.817 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -84.395489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.395489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.395489 (E_RNA) where: Base-Base interactions energy: -46.945 where: short stacking energy: -16.559 Base-Backbone interact. energy: -0.215 local terms energy: -37.235363 where: bonds (distance) C4'-P energy: -8.501 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -7.093 flat angles P-C4'-P energy: -5.539 tors. eta vs tors. theta energy: -4.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -68.583658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.583658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.583658 (E_RNA) where: Base-Base interactions energy: -34.952 where: short stacking energy: -33.971 Base-Backbone interact. energy: -0.058 local terms energy: -33.573045 where: bonds (distance) C4'-P energy: -8.115 bonds (distance) P-C4' energy: -8.100 flat angles C4'-P-C4' energy: -4.946 flat angles P-C4'-P energy: -4.423 tors. eta vs tors. theta energy: -7.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -54.561847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.561847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.561847 (E_RNA) where: Base-Base interactions energy: -23.107 where: short stacking energy: -13.772 Base-Backbone interact. energy: -0.178 local terms energy: -31.276172 where: bonds (distance) C4'-P energy: -9.671 bonds (distance) P-C4' energy: -9.960 flat angles C4'-P-C4' energy: -7.217 flat angles P-C4'-P energy: -5.269 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: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -58.524904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.524904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.524904 (E_RNA) where: Base-Base interactions energy: -20.829 where: short stacking energy: -20.491 Base-Backbone interact. energy: -0.119 local terms energy: -37.577093 where: bonds (distance) C4'-P energy: -6.550 bonds (distance) P-C4' energy: -9.153 flat angles C4'-P-C4' energy: -8.973 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -4.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -51.156840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.156840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.156840 (E_RNA) where: Base-Base interactions energy: -19.849 where: short stacking energy: -16.648 Base-Backbone interact. energy: -0.027 local terms energy: -31.280070 where: bonds (distance) C4'-P energy: -5.801 bonds (distance) P-C4' energy: -7.549 flat angles C4'-P-C4' energy: -9.211 flat angles P-C4'-P energy: -5.882 tors. eta vs tors. theta energy: -2.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -55.861164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.861164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.861164 (E_RNA) where: Base-Base interactions energy: -17.641 where: short stacking energy: -17.641 Base-Backbone interact. energy: -0.750 local terms energy: -37.470016 where: bonds (distance) C4'-P energy: -8.687 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -9.225 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: -2.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -52.662863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.662863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.662863 (E_RNA) where: Base-Base interactions energy: -25.409 where: short stacking energy: -12.894 Base-Backbone interact. energy: -0.092 local terms energy: -27.161426 where: bonds (distance) C4'-P energy: -5.767 bonds (distance) P-C4' energy: -7.256 flat angles C4'-P-C4' energy: -9.061 flat angles P-C4'-P energy: -5.003 tors. eta vs tors. theta energy: -0.075 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: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -91.622142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.622142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.622142 (E_RNA) where: Base-Base interactions energy: -53.775 where: short stacking energy: -21.453 Base-Backbone interact. energy: -0.102 local terms energy: -37.745540 where: bonds (distance) C4'-P energy: -8.794 bonds (distance) P-C4' energy: -10.388 flat angles C4'-P-C4' energy: -9.086 flat angles P-C4'-P energy: -3.986 tors. eta vs tors. theta energy: -5.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -108.172623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.172623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.172623 (E_RNA) where: Base-Base interactions energy: -66.726 where: short stacking energy: -30.152 Base-Backbone interact. energy: -0.001 local terms energy: -41.445383 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -10.180 flat angles C4'-P-C4' energy: -9.063 flat angles P-C4'-P energy: -6.417 tors. eta vs tors. theta energy: -5.742 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: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -94.823378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.823378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.823378 (E_RNA) where: Base-Base interactions energy: -54.064 where: short stacking energy: -23.492 Base-Backbone interact. energy: -0.012 local terms energy: -40.747995 where: bonds (distance) C4'-P energy: -8.447 bonds (distance) P-C4' energy: -10.591 flat angles C4'-P-C4' energy: -9.451 flat angles P-C4'-P energy: -5.642 tors. eta vs tors. theta energy: -6.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -57.062779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.062779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.062779 (E_RNA) where: Base-Base interactions energy: -21.993 where: short stacking energy: -15.829 Base-Backbone interact. energy: -0.737 local terms energy: -34.333007 where: bonds (distance) C4'-P energy: -6.087 bonds (distance) P-C4' energy: -10.891 flat angles C4'-P-C4' energy: -9.487 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -1.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -59.367488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.367488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.367488 (E_RNA) where: Base-Base interactions energy: -27.493 where: short stacking energy: -22.771 Base-Backbone interact. energy: -0.175 local terms energy: -31.699025 where: bonds (distance) C4'-P energy: -4.687 bonds (distance) P-C4' energy: -9.031 flat angles C4'-P-C4' energy: -9.675 flat angles P-C4'-P energy: -6.460 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: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -60.179074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.179074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.179074 (E_RNA) where: Base-Base interactions energy: -23.751 where: short stacking energy: -23.751 Base-Backbone interact. energy: -0.049 local terms energy: -36.378973 where: bonds (distance) C4'-P energy: -6.198 bonds (distance) P-C4' energy: -11.096 flat angles C4'-P-C4' energy: -6.779 flat angles P-C4'-P energy: -7.489 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: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -59.869771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.869771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.869771 (E_RNA) where: Base-Base interactions energy: -25.086 where: short stacking energy: -20.354 Base-Backbone interact. energy: -0.782 local terms energy: -34.001755 where: bonds (distance) C4'-P energy: -6.182 bonds (distance) P-C4' energy: -9.506 flat angles C4'-P-C4' energy: -5.663 flat angles P-C4'-P energy: -7.247 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: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -47.965191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.965191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.965191 (E_RNA) where: Base-Base interactions energy: -15.700 where: short stacking energy: -15.494 Base-Backbone interact. energy: 0.405 local terms energy: -32.669561 where: bonds (distance) C4'-P energy: -10.864 bonds (distance) P-C4' energy: -8.002 flat angles C4'-P-C4' energy: -8.526 flat angles P-C4'-P energy: -4.322 tors. eta vs tors. theta energy: -0.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -54.500169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.500169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.500169 (E_RNA) where: Base-Base interactions energy: -24.054 where: short stacking energy: -23.367 Base-Backbone interact. energy: -0.017 local terms energy: -30.429677 where: bonds (distance) C4'-P energy: -8.803 bonds (distance) P-C4' energy: -8.939 flat angles C4'-P-C4' energy: -5.502 flat angles P-C4'-P energy: -4.471 tors. eta vs tors. theta energy: -2.715 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: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -45.764071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.764071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.764071 (E_RNA) where: Base-Base interactions energy: -18.359 where: short stacking energy: -14.612 Base-Backbone interact. energy: -0.024 local terms energy: -27.380661 where: bonds (distance) C4'-P energy: -6.333 bonds (distance) P-C4' energy: -7.722 flat angles C4'-P-C4' energy: -7.189 flat angles P-C4'-P energy: -3.714 tors. eta vs tors. theta energy: -2.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -91.683054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.683054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.683054 (E_RNA) where: Base-Base interactions energy: -51.577 where: short stacking energy: -26.868 Base-Backbone interact. energy: -0.657 local terms energy: -39.449776 where: bonds (distance) C4'-P energy: -8.919 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -9.939 flat angles P-C4'-P energy: -6.485 tors. eta vs tors. theta energy: -5.470 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: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -104.921041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.921041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.921041 (E_RNA) where: Base-Base interactions energy: -62.225 where: short stacking energy: -34.609 Base-Backbone interact. energy: 0.399 local terms energy: -43.094585 where: bonds (distance) C4'-P energy: -8.579 bonds (distance) P-C4' energy: -10.404 flat angles C4'-P-C4' energy: -7.374 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -8.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -96.110565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.110565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.110565 (E_RNA) where: Base-Base interactions energy: -56.563 where: short stacking energy: -30.002 Base-Backbone interact. energy: -0.037 local terms energy: -39.510534 where: bonds (distance) C4'-P energy: -8.232 bonds (distance) P-C4' energy: -10.324 flat angles C4'-P-C4' energy: -7.586 flat angles P-C4'-P energy: -8.178 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: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -60.030706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.030706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.030706 (E_RNA) where: Base-Base interactions energy: -33.448 where: short stacking energy: -14.354 Base-Backbone interact. energy: -0.551 local terms energy: -26.031630 where: bonds (distance) C4'-P energy: -6.397 bonds (distance) P-C4' energy: -9.488 flat angles C4'-P-C4' energy: -8.369 flat angles P-C4'-P energy: -2.472 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: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -56.772946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.772946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.772946 (E_RNA) where: Base-Base interactions energy: -22.982 where: short stacking energy: -21.490 Base-Backbone interact. energy: -0.027 local terms energy: -33.762965 where: bonds (distance) C4'-P energy: -9.652 bonds (distance) P-C4' energy: -6.746 flat angles C4'-P-C4' energy: -8.001 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -1.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -56.629506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.629506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.629506 (E_RNA) where: Base-Base interactions energy: -19.407 where: short stacking energy: -13.102 Base-Backbone interact. energy: -0.315 local terms energy: -36.907157 where: bonds (distance) C4'-P energy: -10.234 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -7.727 flat angles P-C4'-P energy: -7.400 tors. eta vs tors. theta energy: -1.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -62.958847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.958847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.958847 (E_RNA) where: Base-Base interactions energy: -27.451 where: short stacking energy: -22.871 Base-Backbone interact. energy: -0.109 local terms energy: -35.398465 where: bonds (distance) C4'-P energy: -10.363 bonds (distance) P-C4' energy: -10.358 flat angles C4'-P-C4' energy: -9.082 flat angles P-C4'-P energy: -4.046 tors. eta vs tors. theta energy: -1.550 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: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -55.468972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.468972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.468972 (E_RNA) where: Base-Base interactions energy: -20.882 where: short stacking energy: -15.659 Base-Backbone interact. energy: -0.154 local terms energy: -34.432915 where: bonds (distance) C4'-P energy: -8.757 bonds (distance) P-C4' energy: -10.566 flat angles C4'-P-C4' energy: -7.489 flat angles P-C4'-P energy: -6.004 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: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -52.417619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.417619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.417619 (E_RNA) where: Base-Base interactions energy: -21.535 where: short stacking energy: -21.535 Base-Backbone interact. energy: -0.000 local terms energy: -30.882695 where: bonds (distance) C4'-P energy: -2.784 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -6.570 flat angles P-C4'-P energy: -5.376 tors. eta vs tors. theta energy: -5.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -50.651854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.651854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.651854 (E_RNA) where: Base-Base interactions energy: -16.792 where: short stacking energy: -16.792 Base-Backbone interact. energy: -0.051 local terms energy: -33.808622 where: bonds (distance) C4'-P energy: -6.874 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -10.042 flat angles P-C4'-P energy: -3.205 tors. eta vs tors. theta energy: -3.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -111.367941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.367941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.367941 (E_RNA) where: Base-Base interactions energy: -64.807 where: short stacking energy: -32.153 Base-Backbone interact. energy: -0.025 local terms energy: -46.535393 where: bonds (distance) C4'-P energy: -10.380 bonds (distance) P-C4' energy: -10.355 flat angles C4'-P-C4' energy: -10.373 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -8.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -99.234543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.234543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.234543 (E_RNA) where: Base-Base interactions energy: -54.874 where: short stacking energy: -25.131 Base-Backbone interact. energy: -0.010 local terms energy: -44.350673 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -9.460 flat angles C4'-P-C4' energy: -9.109 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -9.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -98.326397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.326397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.326397 (E_RNA) where: Base-Base interactions energy: -59.126 where: short stacking energy: -27.105 Base-Backbone interact. energy: 0.691 local terms energy: -39.890984 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -9.682 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: -6.741 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: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -67.441433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.441433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.441433 (E_RNA) where: Base-Base interactions energy: -28.814 where: short stacking energy: -28.814 Base-Backbone interact. energy: -0.098 local terms energy: -38.529459 where: bonds (distance) C4'-P energy: -7.032 bonds (distance) P-C4' energy: -8.505 flat angles C4'-P-C4' energy: -6.386 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -8.732 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: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -68.592190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.592190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.592190 (E_RNA) where: Base-Base interactions energy: -33.987 where: short stacking energy: -31.371 Base-Backbone interact. energy: -0.281 local terms energy: -34.324017 where: bonds (distance) C4'-P energy: -8.160 bonds (distance) P-C4' energy: -7.782 flat angles C4'-P-C4' energy: -8.063 flat angles P-C4'-P energy: -4.305 tors. eta vs tors. theta energy: -6.014 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: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -55.619428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.619428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.619428 (E_RNA) where: Base-Base interactions energy: -21.368 where: short stacking energy: -21.107 Base-Backbone interact. energy: -0.045 local terms energy: -34.206728 where: bonds (distance) C4'-P energy: -7.002 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -8.204 flat angles P-C4'-P energy: -1.832 tors. eta vs tors. theta energy: -8.544 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: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -63.779223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.779223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.779223 (E_RNA) where: Base-Base interactions energy: -32.747 where: short stacking energy: -25.287 Base-Backbone interact. energy: -0.008 local terms energy: -31.024966 where: bonds (distance) C4'-P energy: -8.066 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -3.808 flat angles P-C4'-P energy: -5.385 tors. eta vs tors. theta energy: -4.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -59.085279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.085279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.085279 (E_RNA) where: Base-Base interactions energy: -18.928 where: short stacking energy: -18.928 Base-Backbone interact. energy: -0.108 local terms energy: -40.050105 where: bonds (distance) C4'-P energy: -9.644 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -8.992 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -4.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -51.915615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.915615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.915615 (E_RNA) where: Base-Base interactions energy: -15.589 where: short stacking energy: -15.589 Base-Backbone interact. energy: -0.085 local terms energy: -36.241526 where: bonds (distance) C4'-P energy: -8.927 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -7.027 flat angles P-C4'-P energy: -5.855 tors. eta vs tors. theta energy: -3.587 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: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -55.757851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.757851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.757851 (E_RNA) where: Base-Base interactions energy: -24.110 where: short stacking energy: -16.691 Base-Backbone interact. energy: -0.013 local terms energy: -31.633958 where: bonds (distance) C4'-P energy: -8.980 bonds (distance) P-C4' energy: -9.898 flat angles C4'-P-C4' energy: -7.227 flat angles P-C4'-P energy: -3.177 tors. eta vs tors. theta energy: -2.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -108.756859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.756859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.756859 (E_RNA) where: Base-Base interactions energy: -63.917 where: short stacking energy: -30.842 Base-Backbone interact. energy: -0.001 local terms energy: -44.839355 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -9.926 flat angles P-C4'-P energy: -5.090 tors. eta vs tors. theta energy: -9.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -105.958095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.958095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.958095 (E_RNA) where: Base-Base interactions energy: -64.276 where: short stacking energy: -33.660 Base-Backbone interact. energy: -0.247 local terms energy: -41.434658 where: bonds (distance) C4'-P energy: -7.888 bonds (distance) P-C4' energy: -10.138 flat angles C4'-P-C4' energy: -9.187 flat angles P-C4'-P energy: -5.397 tors. eta vs tors. theta energy: -8.825 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: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -93.065359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.065359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.065359 (E_RNA) where: Base-Base interactions energy: -50.685 where: short stacking energy: -25.503 Base-Backbone interact. energy: -0.416 local terms energy: -41.964369 where: bonds (distance) C4'-P energy: -8.898 bonds (distance) P-C4' energy: -9.925 flat angles C4'-P-C4' energy: -10.779 flat angles P-C4'-P energy: -4.778 tors. eta vs tors. theta energy: -7.584 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: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -78.248883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.248883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.248883 (E_RNA) where: Base-Base interactions energy: -34.294 where: short stacking energy: -34.294 Base-Backbone interact. energy: -0.000 local terms energy: -43.954653 where: bonds (distance) C4'-P energy: -8.526 bonds (distance) P-C4' energy: -9.905 flat angles C4'-P-C4' energy: -10.054 flat angles P-C4'-P energy: -6.773 tors. eta vs tors. theta energy: -8.697 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: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -64.177398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.177398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.177398 (E_RNA) where: Base-Base interactions energy: -29.486 where: short stacking energy: -21.800 Base-Backbone interact. energy: 1.074 local terms energy: -35.765402 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -9.743 flat angles C4'-P-C4' energy: -9.704 flat angles P-C4'-P energy: -6.339 tors. eta vs tors. theta energy: -0.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -57.895335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.895335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.895335 (E_RNA) where: Base-Base interactions energy: -26.593 where: short stacking energy: -18.369 Base-Backbone interact. energy: -0.011 local terms energy: -31.290679 where: bonds (distance) C4'-P energy: -9.246 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -5.628 flat angles P-C4'-P energy: -4.451 tors. eta vs tors. theta energy: -1.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -65.111739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.111739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.111739 (E_RNA) where: Base-Base interactions energy: -25.931 where: short stacking energy: -25.931 Base-Backbone interact. energy: -0.000 local terms energy: -39.180967 where: bonds (distance) C4'-P energy: -8.252 bonds (distance) P-C4' energy: -9.333 flat angles C4'-P-C4' energy: -8.298 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -6.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -52.124698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.124698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.124698 (E_RNA) where: Base-Base interactions energy: -20.081 where: short stacking energy: -15.879 Base-Backbone interact. energy: -0.094 local terms energy: -31.950153 where: bonds (distance) C4'-P energy: -7.995 bonds (distance) P-C4' energy: -9.595 flat angles C4'-P-C4' energy: -9.561 flat angles P-C4'-P energy: -3.988 tors. eta vs tors. theta energy: -0.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -58.215988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.215988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.215988 (E_RNA) where: Base-Base interactions energy: -25.127 where: short stacking energy: -25.127 Base-Backbone interact. energy: -0.023 local terms energy: -33.065706 where: bonds (distance) C4'-P energy: -6.626 bonds (distance) P-C4' energy: -6.839 flat angles C4'-P-C4' energy: -6.582 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: -5.623 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: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -54.028264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.028264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.028264 (E_RNA) where: Base-Base interactions energy: -23.556 where: short stacking energy: -13.948 Base-Backbone interact. energy: -0.005 local terms energy: -30.467495 where: bonds (distance) C4'-P energy: -5.809 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -7.219 flat angles P-C4'-P energy: -6.770 tors. eta vs tors. theta energy: -2.022 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: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -95.277163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.277163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.277163 (E_RNA) where: Base-Base interactions energy: -59.933 where: short stacking energy: -30.102 Base-Backbone interact. energy: -0.309 local terms energy: -35.035331 where: bonds (distance) C4'-P energy: -6.609 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -7.992 flat angles P-C4'-P energy: -2.945 tors. eta vs tors. theta energy: -7.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -101.866362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.866362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.866362 (E_RNA) where: Base-Base interactions energy: -67.992 where: short stacking energy: -24.647 Base-Backbone interact. energy: -0.108 local terms energy: -33.766357 where: bonds (distance) C4'-P energy: -8.642 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -8.544 flat angles P-C4'-P energy: -3.164 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: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -92.015933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.015933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.015933 (E_RNA) where: Base-Base interactions energy: -55.163 where: short stacking energy: -27.101 Base-Backbone interact. energy: -0.003 local terms energy: -36.850786 where: bonds (distance) C4'-P energy: -5.420 bonds (distance) P-C4' energy: -7.534 flat angles C4'-P-C4' energy: -9.721 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -6.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -75.604185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.604185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.604185 (E_RNA) where: Base-Base interactions energy: -33.442 where: short stacking energy: -33.442 Base-Backbone interact. energy: -0.000 local terms energy: -42.161589 where: bonds (distance) C4'-P energy: -7.292 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -9.327 flat angles P-C4'-P energy: -4.272 tors. eta vs tors. theta energy: -10.655 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: 282 Temperature: 1.100000 Total energy: -62.007810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.007810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.007810 (E_RNA) where: Base-Base interactions energy: -24.416 where: short stacking energy: -23.779 Base-Backbone interact. energy: -0.010 local terms energy: -37.581889 where: bonds (distance) C4'-P energy: -8.736 bonds (distance) P-C4' energy: -6.957 flat angles C4'-P-C4' energy: -8.068 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -5.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -70.902228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.902228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.902228 (E_RNA) where: Base-Base interactions energy: -31.755 where: short stacking energy: -23.969 Base-Backbone interact. energy: -0.002 local terms energy: -39.144617 where: bonds (distance) C4'-P energy: -5.842 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -9.412 flat angles P-C4'-P energy: -6.932 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: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -52.464966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.464966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.464966 (E_RNA) where: Base-Base interactions energy: -20.657 where: short stacking energy: -16.088 Base-Backbone interact. energy: -0.107 local terms energy: -31.701321 where: bonds (distance) C4'-P energy: -8.856 bonds (distance) P-C4' energy: -10.094 flat angles C4'-P-C4' energy: -5.580 flat angles P-C4'-P energy: -7.121 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: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -56.753585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.753585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.753585 (E_RNA) where: Base-Base interactions energy: -21.998 where: short stacking energy: -21.998 Base-Backbone interact. energy: 1.092 local terms energy: -35.847898 where: bonds (distance) C4'-P energy: -6.683 bonds (distance) P-C4' energy: -8.503 flat angles C4'-P-C4' energy: -10.700 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -1.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -51.558902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.558902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.558902 (E_RNA) where: Base-Base interactions energy: -17.776 where: short stacking energy: -17.776 Base-Backbone interact. energy: -0.091 local terms energy: -33.691351 where: bonds (distance) C4'-P energy: -8.873 bonds (distance) P-C4' energy: -6.613 flat angles C4'-P-C4' energy: -9.736 flat angles P-C4'-P energy: -5.414 tors. eta vs tors. theta energy: -3.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -50.125277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.125277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.125277 (E_RNA) where: Base-Base interactions energy: -19.277 where: short stacking energy: -19.277 Base-Backbone interact. energy: -0.002 local terms energy: -30.846313 where: bonds (distance) C4'-P energy: -6.476 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -5.989 flat angles P-C4'-P energy: -4.798 tors. eta vs tors. theta energy: -5.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -106.193652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.193652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.193652 (E_RNA) where: Base-Base interactions energy: -63.777 where: short stacking energy: -36.219 Base-Backbone interact. energy: -0.107 local terms energy: -42.309820 where: bonds (distance) C4'-P energy: -8.712 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -7.719 flat angles P-C4'-P energy: -4.372 tors. eta vs tors. theta energy: -10.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -94.209578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.209578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.209578 (E_RNA) where: Base-Base interactions energy: -55.843 where: short stacking energy: -31.949 Base-Backbone interact. energy: -0.535 local terms energy: -37.831811 where: bonds (distance) C4'-P energy: -10.256 bonds (distance) P-C4' energy: -7.880 flat angles C4'-P-C4' energy: -8.742 flat angles P-C4'-P energy: -3.267 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -74.382688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.382688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.382688 (E_RNA) where: Base-Base interactions energy: -35.056 where: short stacking energy: -34.754 Base-Backbone interact. energy: -0.038 local terms energy: -39.288232 where: bonds (distance) C4'-P energy: -8.534 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -10.192 flat angles P-C4'-P energy: -2.815 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -71.471673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.471673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.471673 (E_RNA) where: Base-Base interactions energy: -32.984 where: short stacking energy: -26.046 Base-Backbone interact. energy: -0.019 local terms energy: -38.468762 where: bonds (distance) C4'-P energy: -8.728 bonds (distance) P-C4' energy: -10.361 flat angles C4'-P-C4' energy: -9.307 flat angles P-C4'-P energy: -2.568 tors. eta vs tors. theta energy: -7.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -60.394655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.394655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.394655 (E_RNA) where: Base-Base interactions energy: -24.730 where: short stacking energy: -17.747 Base-Backbone interact. energy: -0.002 local terms energy: -35.662593 where: bonds (distance) C4'-P energy: -6.223 bonds (distance) P-C4' energy: -8.199 flat angles C4'-P-C4' energy: -8.634 flat angles P-C4'-P energy: -5.531 tors. eta vs tors. theta energy: -7.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -63.824865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.824865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.824865 (E_RNA) where: Base-Base interactions energy: -25.814 where: short stacking energy: -23.886 Base-Backbone interact. energy: -0.619 local terms energy: -37.391547 where: bonds (distance) C4'-P energy: -8.802 bonds (distance) P-C4' energy: -9.644 flat angles C4'-P-C4' energy: -9.329 flat angles P-C4'-P energy: -6.695 tors. eta vs tors. theta energy: -2.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -57.960364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.960364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.960364 (E_RNA) where: Base-Base interactions energy: -21.383 where: short stacking energy: -19.477 Base-Backbone interact. energy: -0.004 local terms energy: -36.573736 where: bonds (distance) C4'-P energy: -5.909 bonds (distance) P-C4' energy: -9.224 flat angles C4'-P-C4' energy: -9.465 flat angles P-C4'-P energy: -8.145 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: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -60.174238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.174238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.174238 (E_RNA) where: Base-Base interactions energy: -19.713 where: short stacking energy: -19.713 Base-Backbone interact. energy: -0.023 local terms energy: -40.438414 where: bonds (distance) C4'-P energy: -9.283 bonds (distance) P-C4' energy: -7.929 flat angles C4'-P-C4' energy: -9.070 flat angles P-C4'-P energy: -5.115 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: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -63.299356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.299356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.299356 (E_RNA) where: Base-Base interactions energy: -26.929 where: short stacking energy: -26.779 Base-Backbone interact. energy: -0.001 local terms energy: -36.370270 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -9.305 flat angles C4'-P-C4' energy: -7.605 flat angles P-C4'-P energy: -4.518 tors. eta vs tors. theta energy: -7.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -61.364500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.364500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.364500 (E_RNA) where: Base-Base interactions energy: -27.559 where: short stacking energy: -18.223 Base-Backbone interact. energy: -1.087 local terms energy: -32.718611 where: bonds (distance) C4'-P energy: -9.175 bonds (distance) P-C4' energy: -9.144 flat angles C4'-P-C4' energy: -6.525 flat angles P-C4'-P energy: -5.493 tors. eta vs tors. theta energy: -2.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -95.619834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.619834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.619834 (E_RNA) where: Base-Base interactions energy: -56.282 where: short stacking energy: -28.475 Base-Backbone interact. energy: -0.441 local terms energy: -38.896615 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -7.760 flat angles P-C4'-P energy: -5.501 tors. eta vs tors. theta energy: -5.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -100.869354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.869354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.869354 (E_RNA) where: Base-Base interactions energy: -61.627 where: short stacking energy: -33.824 Base-Backbone interact. energy: -0.003 local terms energy: -39.239086 where: bonds (distance) C4'-P energy: -7.945 bonds (distance) P-C4' energy: -9.104 flat angles C4'-P-C4' energy: -10.291 flat angles P-C4'-P energy: -2.609 tors. eta vs tors. theta energy: -9.290 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: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -68.537691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.537691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.537691 (E_RNA) where: Base-Base interactions energy: -25.949 where: short stacking energy: -25.949 Base-Backbone interact. energy: -0.022 local terms energy: -42.567108 where: bonds (distance) C4'-P energy: -10.786 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -10.208 flat angles P-C4'-P energy: -4.281 tors. eta vs tors. theta energy: -6.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -71.400566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.400566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.400566 (E_RNA) where: Base-Base interactions energy: -31.919 where: short stacking energy: -31.919 Base-Backbone interact. energy: -0.002 local terms energy: -39.479970 where: bonds (distance) C4'-P energy: -8.952 bonds (distance) P-C4' energy: -5.206 flat angles C4'-P-C4' energy: -9.264 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: -8.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -74.129809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.129809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.129809 (E_RNA) where: Base-Base interactions energy: -36.957 where: short stacking energy: -33.034 Base-Backbone interact. energy: -0.008 local terms energy: -37.165281 where: bonds (distance) C4'-P energy: -5.222 bonds (distance) P-C4' energy: -9.278 flat angles C4'-P-C4' energy: -7.424 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -7.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -51.792210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.792210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.792210 (E_RNA) where: Base-Base interactions energy: -17.864 where: short stacking energy: -17.864 Base-Backbone interact. energy: -0.194 local terms energy: -33.733488 where: bonds (distance) C4'-P energy: -6.278 bonds (distance) P-C4' energy: -8.355 flat angles C4'-P-C4' energy: -7.546 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: -4.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -65.641006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.641006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.641006 (E_RNA) where: Base-Base interactions energy: -28.538 where: short stacking energy: -19.625 Base-Backbone interact. energy: -0.641 local terms energy: -36.462105 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -8.454 flat angles C4'-P-C4' energy: -9.473 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -1.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -54.048648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.048648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.048648 (E_RNA) where: Base-Base interactions energy: -21.295 where: short stacking energy: -21.295 Base-Backbone interact. energy: -0.001 local terms energy: -32.752731 where: bonds (distance) C4'-P energy: -4.945 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -10.633 flat angles P-C4'-P energy: -4.575 tors. eta vs tors. theta energy: -3.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -50.345766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.345766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.345766 (E_RNA) where: Base-Base interactions energy: -21.688 where: short stacking energy: -21.688 Base-Backbone interact. energy: -0.082 local terms energy: -28.575684 where: bonds (distance) C4'-P energy: -8.571 bonds (distance) P-C4' energy: -6.671 flat angles C4'-P-C4' energy: -5.191 flat angles P-C4'-P energy: -3.450 tors. eta vs tors. theta energy: -4.693 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: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -50.262788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.262788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.262788 (E_RNA) where: Base-Base interactions energy: -24.219 where: short stacking energy: -24.219 Base-Backbone interact. energy: -0.012 local terms energy: -26.031346 where: bonds (distance) C4'-P energy: -6.422 bonds (distance) P-C4' energy: -7.830 flat angles C4'-P-C4' energy: -6.478 flat angles P-C4'-P energy: -2.500 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: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -91.978245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.978245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.978245 (E_RNA) where: Base-Base interactions energy: -54.739 where: short stacking energy: -28.505 Base-Backbone interact. energy: -0.326 local terms energy: -36.913131 where: bonds (distance) C4'-P energy: -7.780 bonds (distance) P-C4' energy: -7.967 flat angles C4'-P-C4' energy: -8.391 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -6.782 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: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -99.178509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.178509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.178509 (E_RNA) where: Base-Base interactions energy: -53.193 where: short stacking energy: -25.926 Base-Backbone interact. energy: -0.663 local terms energy: -45.322384 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -9.253 flat angles P-C4'-P energy: -4.114 tors. eta vs tors. theta energy: -10.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -65.905227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.905227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.905227 (E_RNA) where: Base-Base interactions energy: -29.408 where: short stacking energy: -29.408 Base-Backbone interact. energy: -0.005 local terms energy: -36.492454 where: bonds (distance) C4'-P energy: -8.083 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -8.495 flat angles P-C4'-P energy: -4.816 tors. eta vs tors. theta energy: -5.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -68.523814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.523814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.523814 (E_RNA) where: Base-Base interactions energy: -32.763 where: short stacking energy: -25.542 Base-Backbone interact. energy: -0.080 local terms energy: -35.681394 where: bonds (distance) C4'-P energy: -9.381 bonds (distance) P-C4' energy: -7.223 flat angles C4'-P-C4' energy: -9.406 flat angles P-C4'-P energy: -6.101 tors. eta vs tors. theta energy: -3.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -67.090841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.090841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.090841 (E_RNA) where: Base-Base interactions energy: -28.161 where: short stacking energy: -24.413 Base-Backbone interact. energy: -0.363 local terms energy: -38.566219 where: bonds (distance) C4'-P energy: -10.098 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -9.085 flat angles P-C4'-P energy: -6.629 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: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -55.696037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.696037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.696037 (E_RNA) where: Base-Base interactions energy: -28.038 where: short stacking energy: -21.804 Base-Backbone interact. energy: -0.193 local terms energy: -27.465391 where: bonds (distance) C4'-P energy: -8.471 bonds (distance) P-C4' energy: -6.503 flat angles C4'-P-C4' energy: -6.845 flat angles P-C4'-P energy: -4.075 tors. eta vs tors. theta energy: -1.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -60.083260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.083260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.083260 (E_RNA) where: Base-Base interactions energy: -26.109 where: short stacking energy: -15.365 Base-Backbone interact. energy: -0.213 local terms energy: -33.761272 where: bonds (distance) C4'-P energy: -9.033 bonds (distance) P-C4' energy: -10.383 flat angles C4'-P-C4' energy: -7.206 flat angles P-C4'-P energy: -5.131 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: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -56.272453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.272453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.272453 (E_RNA) where: Base-Base interactions energy: -22.842 where: short stacking energy: -15.195 Base-Backbone interact. energy: -0.236 local terms energy: -33.194636 where: bonds (distance) C4'-P energy: -6.687 bonds (distance) P-C4' energy: -7.743 flat angles C4'-P-C4' energy: -10.292 flat angles P-C4'-P energy: -5.235 tors. eta vs tors. theta energy: -3.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -49.452780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.452780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.452780 (E_RNA) where: Base-Base interactions energy: -22.398 where: short stacking energy: -13.009 Base-Backbone interact. energy: 2.815 local terms energy: -29.870061 where: bonds (distance) C4'-P energy: -9.154 bonds (distance) P-C4' energy: -5.945 flat angles C4'-P-C4' energy: -6.900 flat angles P-C4'-P energy: -5.166 tors. eta vs tors. theta energy: -2.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -51.562250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.562250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.562250 (E_RNA) where: Base-Base interactions energy: -16.731 where: short stacking energy: -16.731 Base-Backbone interact. energy: -0.057 local terms energy: -34.775200 where: bonds (distance) C4'-P energy: -7.415 bonds (distance) P-C4' energy: -8.410 flat angles C4'-P-C4' energy: -7.536 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -3.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -105.601705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.601705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.601705 (E_RNA) where: Base-Base interactions energy: -65.540 where: short stacking energy: -30.013 Base-Backbone interact. energy: -0.753 local terms energy: -39.307898 where: bonds (distance) C4'-P energy: -6.732 bonds (distance) P-C4' energy: -9.997 flat angles C4'-P-C4' energy: -7.019 flat angles P-C4'-P energy: -7.483 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: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -95.867691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.867691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.867691 (E_RNA) where: Base-Base interactions energy: -55.774 where: short stacking energy: -24.050 Base-Backbone interact. energy: -0.002 local terms energy: -40.091986 where: bonds (distance) C4'-P energy: -4.683 bonds (distance) P-C4' energy: -11.075 flat angles C4'-P-C4' energy: -9.789 flat angles P-C4'-P energy: -7.441 tors. eta vs tors. theta energy: -7.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -75.288529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.288529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.288529 (E_RNA) where: Base-Base interactions energy: -32.296 where: short stacking energy: -29.138 Base-Backbone interact. energy: -0.000 local terms energy: -42.992877 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -8.693 flat angles C4'-P-C4' energy: -9.235 flat angles P-C4'-P energy: -6.289 tors. eta vs tors. theta energy: -9.183 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: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -63.116809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.116809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.116809 (E_RNA) where: Base-Base interactions energy: -28.904 where: short stacking energy: -28.904 Base-Backbone interact. energy: -0.006 local terms energy: -34.207344 where: bonds (distance) C4'-P energy: -8.426 bonds (distance) P-C4' energy: -10.225 flat angles C4'-P-C4' energy: -9.199 flat angles P-C4'-P energy: -2.187 tors. eta vs tors. theta energy: -4.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -75.026374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.026374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.026374 (E_RNA) where: Base-Base interactions energy: -42.409 where: short stacking energy: -28.672 Base-Backbone interact. energy: -0.005 local terms energy: -32.612617 where: bonds (distance) C4'-P energy: -1.358 bonds (distance) P-C4' energy: -10.296 flat angles C4'-P-C4' energy: -6.076 flat angles P-C4'-P energy: -4.835 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: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -59.986908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.986908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.986908 (E_RNA) where: Base-Base interactions energy: -25.816 where: short stacking energy: -25.816 Base-Backbone interact. energy: -0.001 local terms energy: -34.170001 where: bonds (distance) C4'-P energy: -6.335 bonds (distance) P-C4' energy: -9.183 flat angles C4'-P-C4' energy: -7.450 flat angles P-C4'-P energy: -5.157 tors. eta vs tors. theta energy: -6.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -71.229287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.229287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.229287 (E_RNA) where: Base-Base interactions energy: -33.186 where: short stacking energy: -27.575 Base-Backbone interact. energy: -0.000 local terms energy: -38.042863 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -8.563 flat angles C4'-P-C4' energy: -8.676 flat angles P-C4'-P energy: -4.592 tors. eta vs tors. theta energy: -8.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -58.337918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.337918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.337918 (E_RNA) where: Base-Base interactions energy: -25.648 where: short stacking energy: -23.160 Base-Backbone interact. energy: -0.122 local terms energy: -32.568326 where: bonds (distance) C4'-P energy: -5.214 bonds (distance) P-C4' energy: -9.143 flat angles C4'-P-C4' energy: -9.139 flat angles P-C4'-P energy: -5.673 tors. eta vs tors. theta energy: -3.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -52.782857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.782857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.782857 (E_RNA) where: Base-Base interactions energy: -16.820 where: short stacking energy: -7.138 Base-Backbone interact. energy: -0.050 local terms energy: -35.913193 where: bonds (distance) C4'-P energy: -8.604 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -8.993 flat angles P-C4'-P energy: -6.257 tors. eta vs tors. theta energy: -1.386 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: 286 Temperature: 1.350000 Total energy: -57.093098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.093098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.093098 (E_RNA) where: Base-Base interactions energy: -21.867 where: short stacking energy: -18.971 Base-Backbone interact. energy: -0.020 local terms energy: -35.205494 where: bonds (distance) C4'-P energy: -7.204 bonds (distance) P-C4' energy: -7.516 flat angles C4'-P-C4' energy: -8.331 flat angles P-C4'-P energy: -4.137 tors. eta vs tors. theta energy: -8.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -104.816326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.816326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.816326 (E_RNA) where: Base-Base interactions energy: -60.329 where: short stacking energy: -29.844 Base-Backbone interact. energy: -0.762 local terms energy: -43.725928 where: bonds (distance) C4'-P energy: -10.756 bonds (distance) P-C4' energy: -10.197 flat angles C4'-P-C4' energy: -6.916 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: -9.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -90.576109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.576109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.576109 (E_RNA) where: Base-Base interactions energy: -48.689 where: short stacking energy: -22.791 Base-Backbone interact. energy: -0.073 local terms energy: -41.814064 where: bonds (distance) C4'-P energy: -7.709 bonds (distance) P-C4' energy: -9.531 flat angles C4'-P-C4' energy: -9.528 flat angles P-C4'-P energy: -6.922 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: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -72.733016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.733016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.733016 (E_RNA) where: Base-Base interactions energy: -33.562 where: short stacking energy: -28.615 Base-Backbone interact. energy: -0.019 local terms energy: -39.151672 where: bonds (distance) C4'-P energy: -9.188 bonds (distance) P-C4' energy: -9.049 flat angles C4'-P-C4' energy: -9.735 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -4.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -82.415947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.415947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.415947 (E_RNA) where: Base-Base interactions energy: -46.378 where: short stacking energy: -29.353 Base-Backbone interact. energy: -0.110 local terms energy: -35.927114 where: bonds (distance) C4'-P energy: -9.068 bonds (distance) P-C4' energy: -8.263 flat angles C4'-P-C4' energy: -5.926 flat angles P-C4'-P energy: -6.946 tors. eta vs tors. theta energy: -5.725 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: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -68.596268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.596268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.596268 (E_RNA) where: Base-Base interactions energy: -31.809 where: short stacking energy: -28.277 Base-Backbone interact. energy: -0.000 local terms energy: -36.787654 where: bonds (distance) C4'-P energy: -9.342 bonds (distance) P-C4' energy: -7.802 flat angles C4'-P-C4' energy: -10.075 flat angles P-C4'-P energy: -2.981 tors. eta vs tors. theta energy: -6.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -67.146244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.146244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.146244 (E_RNA) where: Base-Base interactions energy: -29.050 where: short stacking energy: -29.050 Base-Backbone interact. energy: -0.000 local terms energy: -38.096107 where: bonds (distance) C4'-P energy: -6.713 bonds (distance) P-C4' energy: -9.831 flat angles C4'-P-C4' energy: -8.136 flat angles P-C4'-P energy: -5.419 tors. eta vs tors. theta energy: -7.998 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: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -56.775045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.775045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.775045 (E_RNA) where: Base-Base interactions energy: -27.830 where: short stacking energy: -8.916 Base-Backbone interact. energy: -0.029 local terms energy: -28.915926 where: bonds (distance) C4'-P energy: -6.957 bonds (distance) P-C4' energy: -11.354 flat angles C4'-P-C4' energy: -3.239 flat angles P-C4'-P energy: -5.160 tors. eta vs tors. theta energy: -2.207 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: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -51.926640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.926640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.926640 (E_RNA) where: Base-Base interactions energy: -17.243 where: short stacking energy: -17.243 Base-Backbone interact. energy: -0.025 local terms energy: -34.658496 where: bonds (distance) C4'-P energy: -9.147 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -6.923 flat angles P-C4'-P energy: -8.226 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: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -50.954367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.954367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.954367 (E_RNA) where: Base-Base interactions energy: -25.770 where: short stacking energy: -9.192 Base-Backbone interact. energy: -0.484 local terms energy: -24.699861 where: bonds (distance) C4'-P energy: -6.733 bonds (distance) P-C4' energy: -9.990 flat angles C4'-P-C4' energy: -4.628 flat angles P-C4'-P energy: -3.723 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: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -54.174429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.174429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.174429 (E_RNA) where: Base-Base interactions energy: -21.163 where: short stacking energy: -9.873 Base-Backbone interact. energy: -0.902 local terms energy: -32.110114 where: bonds (distance) C4'-P energy: -8.703 bonds (distance) P-C4' energy: -6.030 flat angles C4'-P-C4' energy: -7.823 flat angles P-C4'-P energy: -5.447 tors. eta vs tors. theta energy: -4.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -101.060483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.060483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.060483 (E_RNA) where: Base-Base interactions energy: -60.493 where: short stacking energy: -30.156 Base-Backbone interact. energy: -0.422 local terms energy: -40.146036 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -8.183 flat angles P-C4'-P energy: -3.893 tors. eta vs tors. theta energy: -6.727 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: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -97.182714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.182714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.182714 (E_RNA) where: Base-Base interactions energy: -62.046 where: short stacking energy: -18.963 Base-Backbone interact. energy: -0.012 local terms energy: -35.124569 where: bonds (distance) C4'-P energy: -9.048 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -7.526 flat angles P-C4'-P energy: -5.252 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: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -74.720134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.720134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.720134 (E_RNA) where: Base-Base interactions energy: -33.335 where: short stacking energy: -32.254 Base-Backbone interact. energy: -0.000 local terms energy: -41.385107 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -9.637 flat angles C4'-P-C4' energy: -9.349 flat angles P-C4'-P energy: -4.967 tors. eta vs tors. theta energy: -7.672 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: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -77.034420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.034420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.034420 (E_RNA) where: Base-Base interactions energy: -37.886 where: short stacking energy: -26.215 Base-Backbone interact. energy: -0.000 local terms energy: -39.148073 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -10.115 flat angles C4'-P-C4' energy: -7.101 flat angles P-C4'-P energy: -6.326 tors. eta vs tors. theta energy: -5.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -68.422135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.422135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.422135 (E_RNA) where: Base-Base interactions energy: -36.415 where: short stacking energy: -24.934 Base-Backbone interact. energy: -0.002 local terms energy: -32.005612 where: bonds (distance) C4'-P energy: -10.011 bonds (distance) P-C4' energy: -9.196 flat angles C4'-P-C4' energy: -8.835 flat angles P-C4'-P energy: 0.072 tors. eta vs tors. theta energy: -4.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -60.535598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.535598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.535598 (E_RNA) where: Base-Base interactions energy: -27.105 where: short stacking energy: -27.105 Base-Backbone interact. energy: -0.335 local terms energy: -33.096221 where: bonds (distance) C4'-P energy: -6.725 bonds (distance) P-C4' energy: -7.117 flat angles C4'-P-C4' energy: -8.415 flat angles P-C4'-P energy: -5.466 tors. eta vs tors. theta energy: -5.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -49.726611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.726611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.726611 (E_RNA) where: Base-Base interactions energy: -17.821 where: short stacking energy: -16.888 Base-Backbone interact. energy: -0.074 local terms energy: -31.832529 where: bonds (distance) C4'-P energy: -7.433 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -8.918 flat angles P-C4'-P energy: -6.095 tors. eta vs tors. theta energy: -0.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -63.159603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.159603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.159603 (E_RNA) where: Base-Base interactions energy: -24.680 where: short stacking energy: -24.680 Base-Backbone interact. energy: -0.004 local terms energy: -38.475447 where: bonds (distance) C4'-P energy: -7.461 bonds (distance) P-C4' energy: -8.002 flat angles C4'-P-C4' energy: -9.273 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -6.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -47.993585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.993585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.993585 (E_RNA) where: Base-Base interactions energy: -14.645 where: short stacking energy: -11.403 Base-Backbone interact. energy: -0.122 local terms energy: -33.226418 where: bonds (distance) C4'-P energy: -9.006 bonds (distance) P-C4' energy: -8.484 flat angles C4'-P-C4' energy: -8.535 flat angles P-C4'-P energy: -5.889 tors. eta vs tors. theta energy: -1.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -51.781220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.781220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.781220 (E_RNA) where: Base-Base interactions energy: -19.584 where: short stacking energy: -11.614 Base-Backbone interact. energy: -0.050 local terms energy: -32.147590 where: bonds (distance) C4'-P energy: -6.455 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -9.864 flat angles P-C4'-P energy: -4.247 tors. eta vs tors. theta energy: -1.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -96.037759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.037759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.037759 (E_RNA) where: Base-Base interactions energy: -55.479 where: short stacking energy: -30.991 Base-Backbone interact. energy: -0.555 local terms energy: -40.003664 where: bonds (distance) C4'-P energy: -9.784 bonds (distance) P-C4' energy: -10.000 flat angles C4'-P-C4' energy: -6.320 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -6.635 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: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -101.962931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.962931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.962931 (E_RNA) where: Base-Base interactions energy: -57.965 where: short stacking energy: -28.083 Base-Backbone interact. energy: -0.029 local terms energy: -43.968921 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -9.597 flat angles C4'-P-C4' energy: -9.155 flat angles P-C4'-P energy: -5.266 tors. eta vs tors. theta energy: -8.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -73.116259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.116259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.116259 (E_RNA) where: Base-Base interactions energy: -36.932 where: short stacking energy: -22.687 Base-Backbone interact. energy: -0.001 local terms energy: -36.183905 where: bonds (distance) C4'-P energy: -8.235 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -6.688 flat angles P-C4'-P energy: -3.979 tors. eta vs tors. theta energy: -6.666 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: 289 Temperature: 1.050000 Total energy: -66.759592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.759592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.759592 (E_RNA) where: Base-Base interactions energy: -34.443 where: short stacking energy: -26.365 Base-Backbone interact. energy: -0.024 local terms energy: -32.292525 where: bonds (distance) C4'-P energy: -8.319 bonds (distance) P-C4' energy: -9.079 flat angles C4'-P-C4' energy: -7.656 flat angles P-C4'-P energy: -4.552 tors. eta vs tors. theta energy: -2.686 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: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -67.544826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.544826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.544826 (E_RNA) where: Base-Base interactions energy: -28.705 where: short stacking energy: -28.705 Base-Backbone interact. energy: -0.000 local terms energy: -38.839774 where: bonds (distance) C4'-P energy: -7.205 bonds (distance) P-C4' energy: -9.774 flat angles C4'-P-C4' energy: -10.057 flat angles P-C4'-P energy: -2.982 tors. eta vs tors. theta energy: -8.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -54.100855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.100855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.100855 (E_RNA) where: Base-Base interactions energy: -29.029 where: short stacking energy: -18.952 Base-Backbone interact. energy: -0.135 local terms energy: -24.937481 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -9.792 flat angles C4'-P-C4' energy: -5.624 flat angles P-C4'-P energy: -3.058 tors. eta vs tors. theta energy: 0.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -61.817722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.817722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.817722 (E_RNA) where: Base-Base interactions energy: -25.349 where: short stacking energy: -22.392 Base-Backbone interact. energy: -0.026 local terms energy: -36.442891 where: bonds (distance) C4'-P energy: -7.221 bonds (distance) P-C4' energy: -9.778 flat angles C4'-P-C4' energy: -8.859 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -4.241 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: 289 Temperature: 1.250000 Total energy: -54.289614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.289614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.289614 (E_RNA) where: Base-Base interactions energy: -21.772 where: short stacking energy: -15.641 Base-Backbone interact. energy: 0.762 local terms energy: -33.280147 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -8.030 flat angles C4'-P-C4' energy: -8.944 flat angles P-C4'-P energy: -6.311 tors. eta vs tors. theta energy: -0.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -55.906007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.906007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.906007 (E_RNA) where: Base-Base interactions energy: -18.375 where: short stacking energy: -18.375 Base-Backbone interact. energy: -0.011 local terms energy: -37.520237 where: bonds (distance) C4'-P energy: -9.155 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -8.448 flat angles P-C4'-P energy: -5.638 tors. eta vs tors. theta energy: -3.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -47.947442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.947442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.947442 (E_RNA) where: Base-Base interactions energy: -16.811 where: short stacking energy: -16.297 Base-Backbone interact. energy: -0.041 local terms energy: -31.095770 where: bonds (distance) C4'-P energy: -7.664 bonds (distance) P-C4' energy: -6.892 flat angles C4'-P-C4' energy: -7.330 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -1.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -106.305241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.305241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.305241 (E_RNA) where: Base-Base interactions energy: -63.699 where: short stacking energy: -33.638 Base-Backbone interact. energy: -0.000 local terms energy: -42.605779 where: bonds (distance) C4'-P energy: -4.464 bonds (distance) P-C4' energy: -11.597 flat angles C4'-P-C4' energy: -10.285 flat angles P-C4'-P energy: -5.919 tors. eta vs tors. theta energy: -10.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -96.091499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.091499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.091499 (E_RNA) where: Base-Base interactions energy: -60.019 where: short stacking energy: -25.674 Base-Backbone interact. energy: -1.458 local terms energy: -34.615336 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -9.601 flat angles C4'-P-C4' energy: -4.723 flat angles P-C4'-P energy: -3.877 tors. eta vs tors. theta energy: -6.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -68.332345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.332345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.332345 (E_RNA) where: Base-Base interactions energy: -28.257 where: short stacking energy: -28.257 Base-Backbone interact. energy: -0.005 local terms energy: -40.070877 where: bonds (distance) C4'-P energy: -7.552 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -5.603 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -7.717 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: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -67.806564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.806564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.806564 (E_RNA) where: Base-Base interactions energy: -30.467 where: short stacking energy: -25.787 Base-Backbone interact. energy: -0.037 local terms energy: -37.302294 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -6.543 flat angles C4'-P-C4' energy: -8.672 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -4.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -62.435821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.435821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.435821 (E_RNA) where: Base-Base interactions energy: -22.103 where: short stacking energy: -21.340 Base-Backbone interact. energy: -0.102 local terms energy: -40.230821 where: bonds (distance) C4'-P energy: -8.472 bonds (distance) P-C4' energy: -9.037 flat angles C4'-P-C4' energy: -9.671 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -5.522 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: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -61.778826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.778826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.778826 (E_RNA) where: Base-Base interactions energy: -24.604 where: short stacking energy: -24.604 Base-Backbone interact. energy: -0.018 local terms energy: -37.157407 where: bonds (distance) C4'-P energy: -6.600 bonds (distance) P-C4' energy: -9.482 flat angles C4'-P-C4' energy: -7.887 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: -6.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -67.369014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.369014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.369014 (E_RNA) where: Base-Base interactions energy: -32.354 where: short stacking energy: -22.406 Base-Backbone interact. energy: -0.020 local terms energy: -34.995340 where: bonds (distance) C4'-P energy: -6.092 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -6.987 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: -5.920 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: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -48.523261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.523261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.523261 (E_RNA) where: Base-Base interactions energy: -18.818 where: short stacking energy: -6.508 Base-Backbone interact. energy: -0.100 local terms energy: -29.604697 where: bonds (distance) C4'-P energy: -8.444 bonds (distance) P-C4' energy: -9.721 flat angles C4'-P-C4' energy: -7.436 flat angles P-C4'-P energy: -5.726 tors. eta vs tors. theta energy: 1.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -52.052550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.052550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.052550 (E_RNA) where: Base-Base interactions energy: -16.515 where: short stacking energy: -8.861 Base-Backbone interact. energy: -0.467 local terms energy: -35.070134 where: bonds (distance) C4'-P energy: -10.322 bonds (distance) P-C4' energy: -10.376 flat angles C4'-P-C4' energy: -8.128 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: 2.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -44.765189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.765189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.765189 (E_RNA) where: Base-Base interactions energy: -11.731 where: short stacking energy: -11.731 Base-Backbone interact. energy: -0.041 local terms energy: -32.993665 where: bonds (distance) C4'-P energy: -8.960 bonds (distance) P-C4' energy: -9.307 flat angles C4'-P-C4' energy: -6.210 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -0.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -101.283771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.283771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.283771 (E_RNA) where: Base-Base interactions energy: -64.997 where: short stacking energy: -35.859 Base-Backbone interact. energy: -0.754 local terms energy: -35.532379 where: bonds (distance) C4'-P energy: -8.836 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -6.025 flat angles P-C4'-P energy: -6.052 tors. eta vs tors. theta energy: -6.477 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: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -95.992665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.992665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.992665 (E_RNA) where: Base-Base interactions energy: -57.601 where: short stacking energy: -31.947 Base-Backbone interact. energy: -0.106 local terms energy: -38.286517 where: bonds (distance) C4'-P energy: -8.679 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -8.970 flat angles P-C4'-P energy: -4.141 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: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -72.606677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.606677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.606677 (E_RNA) where: Base-Base interactions energy: -31.596 where: short stacking energy: -31.455 Base-Backbone interact. energy: -0.003 local terms energy: -41.007892 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -6.836 flat angles C4'-P-C4' energy: -7.524 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -9.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -64.743558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.743558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.743558 (E_RNA) where: Base-Base interactions energy: -27.611 where: short stacking energy: -24.667 Base-Backbone interact. energy: -0.069 local terms energy: -37.063330 where: bonds (distance) C4'-P energy: -6.782 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -8.877 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -3.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -64.999881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.999881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.999881 (E_RNA) where: Base-Base interactions energy: -37.968 where: short stacking energy: -21.230 Base-Backbone interact. energy: 0.713 local terms energy: -27.743973 where: bonds (distance) C4'-P energy: -7.656 bonds (distance) P-C4' energy: -9.531 flat angles C4'-P-C4' energy: -6.531 flat angles P-C4'-P energy: -1.059 tors. eta vs tors. theta energy: -2.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -60.078606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.078606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.078606 (E_RNA) where: Base-Base interactions energy: -28.078 where: short stacking energy: -15.939 Base-Backbone interact. energy: -0.007 local terms energy: -31.994327 where: bonds (distance) C4'-P energy: -9.275 bonds (distance) P-C4' energy: -5.967 flat angles C4'-P-C4' energy: -9.915 flat angles P-C4'-P energy: -3.380 tors. eta vs tors. theta energy: -3.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -60.693972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.693972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.693972 (E_RNA) where: Base-Base interactions energy: -27.467 where: short stacking energy: -21.015 Base-Backbone interact. energy: -0.109 local terms energy: -33.118044 where: bonds (distance) C4'-P energy: -7.897 bonds (distance) P-C4' energy: -9.306 flat angles C4'-P-C4' energy: -5.073 flat angles P-C4'-P energy: -5.907 tors. eta vs tors. theta energy: -4.935 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: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -54.769248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.769248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.769248 (E_RNA) where: Base-Base interactions energy: -20.305 where: short stacking energy: -18.096 Base-Backbone interact. energy: -0.007 local terms energy: -34.457338 where: bonds (distance) C4'-P energy: -8.774 bonds (distance) P-C4' energy: -10.226 flat angles C4'-P-C4' energy: -7.061 flat angles P-C4'-P energy: -6.857 tors. eta vs tors. theta energy: -1.539 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: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -52.563039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.563039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.563039 (E_RNA) where: Base-Base interactions energy: -19.360 where: short stacking energy: -18.978 Base-Backbone interact. energy: -0.187 local terms energy: -33.015788 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -7.855 flat angles P-C4'-P energy: -3.843 tors. eta vs tors. theta energy: -3.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -48.231179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.231179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.231179 (E_RNA) where: Base-Base interactions energy: -15.043 where: short stacking energy: -15.043 Base-Backbone interact. energy: -0.043 local terms energy: -33.145429 where: bonds (distance) C4'-P energy: -7.771 bonds (distance) P-C4' energy: -9.806 flat angles C4'-P-C4' energy: -8.273 flat angles P-C4'-P energy: -3.675 tors. eta vs tors. theta energy: -3.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -107.568059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.568059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.568059 (E_RNA) where: Base-Base interactions energy: -66.444 where: short stacking energy: -27.647 Base-Backbone interact. energy: -0.061 local terms energy: -41.062092 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -9.803 flat angles C4'-P-C4' energy: -9.681 flat angles P-C4'-P energy: -5.087 tors. eta vs tors. theta energy: -6.775 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: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -107.032631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.032631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.032631 (E_RNA) where: Base-Base interactions energy: -62.958 where: short stacking energy: -35.878 Base-Backbone interact. energy: -0.089 local terms energy: -43.985825 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -9.056 flat angles C4'-P-C4' energy: -10.567 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -7.230 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: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -70.169979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.169979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.169979 (E_RNA) where: Base-Base interactions energy: -28.614 where: short stacking energy: -28.614 Base-Backbone interact. energy: -0.004 local terms energy: -41.552015 where: bonds (distance) C4'-P energy: -8.501 bonds (distance) P-C4' energy: -9.535 flat angles C4'-P-C4' energy: -10.057 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -5.223 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: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -54.594097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.594097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.594097 (E_RNA) where: Base-Base interactions energy: -18.659 where: short stacking energy: -18.659 Base-Backbone interact. energy: -0.133 local terms energy: -35.801309 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -11.138 flat angles C4'-P-C4' energy: -9.992 flat angles P-C4'-P energy: -6.374 tors. eta vs tors. theta energy: 1.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -84.598062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.598062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.598062 (E_RNA) where: Base-Base interactions energy: -56.691 where: short stacking energy: -15.056 Base-Backbone interact. energy: -0.826 local terms energy: -27.080267 where: bonds (distance) C4'-P energy: -6.419 bonds (distance) P-C4' energy: -6.466 flat angles C4'-P-C4' energy: -8.604 flat angles P-C4'-P energy: -5.455 tors. eta vs tors. theta energy: -0.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -60.468605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.468605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.468605 (E_RNA) where: Base-Base interactions energy: -23.950 where: short stacking energy: -23.950 Base-Backbone interact. energy: -0.018 local terms energy: -36.501043 where: bonds (distance) C4'-P energy: -7.230 bonds (distance) P-C4' energy: -8.994 flat angles C4'-P-C4' energy: -6.390 flat angles P-C4'-P energy: -3.997 tors. eta vs tors. theta energy: -9.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -58.658582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.658582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.658582 (E_RNA) where: Base-Base interactions energy: -26.862 where: short stacking energy: -15.263 Base-Backbone interact. energy: -0.473 local terms energy: -31.323278 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -7.030 flat angles C4'-P-C4' energy: -7.989 flat angles P-C4'-P energy: -3.271 tors. eta vs tors. theta energy: -3.398 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: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -64.078565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.078565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.078565 (E_RNA) where: Base-Base interactions energy: -31.978 where: short stacking energy: -20.699 Base-Backbone interact. energy: -0.227 local terms energy: -31.873773 where: bonds (distance) C4'-P energy: -6.290 bonds (distance) P-C4' energy: -8.995 flat angles C4'-P-C4' energy: -7.867 flat angles P-C4'-P energy: -5.345 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: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -50.789323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.789323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.789323 (E_RNA) where: Base-Base interactions energy: -16.807 where: short stacking energy: -10.956 Base-Backbone interact. energy: -0.101 local terms energy: -33.881244 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -8.893 flat angles C4'-P-C4' energy: -9.045 flat angles P-C4'-P energy: -2.424 tors. eta vs tors. theta energy: -3.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -48.412697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.412697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.412697 (E_RNA) where: Base-Base interactions energy: -24.564 where: short stacking energy: -24.564 Base-Backbone interact. energy: -0.887 local terms energy: -22.961626 where: bonds (distance) C4'-P energy: -8.976 bonds (distance) P-C4' energy: -6.284 flat angles C4'-P-C4' energy: -4.743 flat angles P-C4'-P energy: -2.350 tors. eta vs tors. theta energy: -0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -104.601340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.601340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.601340 (E_RNA) where: Base-Base interactions energy: -62.843 where: short stacking energy: -32.468 Base-Backbone interact. energy: -0.005 local terms energy: -41.753226 where: bonds (distance) C4'-P energy: -10.247 bonds (distance) P-C4' energy: -9.126 flat angles C4'-P-C4' energy: -7.785 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -6.150 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: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -63.754845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.754845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.754845 (E_RNA) where: Base-Base interactions energy: -24.532 where: short stacking energy: -24.532 Base-Backbone interact. energy: -0.209 local terms energy: -39.014593 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -10.585 flat angles C4'-P-C4' energy: -8.140 flat angles P-C4'-P energy: -4.642 tors. eta vs tors. theta energy: -6.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -97.860626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.860626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.860626 (E_RNA) where: Base-Base interactions energy: -68.075 where: short stacking energy: -26.803 Base-Backbone interact. energy: -0.310 local terms energy: -29.476300 where: bonds (distance) C4'-P energy: -7.002 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -3.958 flat angles P-C4'-P energy: -4.768 tors. eta vs tors. theta energy: -4.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -95.903872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.903872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.903872 (E_RNA) where: Base-Base interactions energy: -54.115 where: short stacking energy: -35.874 Base-Backbone interact. energy: -0.013 local terms energy: -41.776102 where: bonds (distance) C4'-P energy: -6.911 bonds (distance) P-C4' energy: -9.696 flat angles C4'-P-C4' energy: -6.279 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -10.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -58.915933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.915933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.915933 (E_RNA) where: Base-Base interactions energy: -17.321 where: short stacking energy: -16.508 Base-Backbone interact. energy: -0.082 local terms energy: -41.512718 where: bonds (distance) C4'-P energy: -8.401 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -10.389 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -3.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -62.625421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.625421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.625421 (E_RNA) where: Base-Base interactions energy: -26.620 where: short stacking energy: -22.132 Base-Backbone interact. energy: -0.003 local terms energy: -36.001777 where: bonds (distance) C4'-P energy: -6.314 bonds (distance) P-C4' energy: -8.358 flat angles C4'-P-C4' energy: -10.372 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -4.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -61.466833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.466833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.466833 (E_RNA) where: Base-Base interactions energy: -27.412 where: short stacking energy: -27.412 Base-Backbone interact. energy: 0.553 local terms energy: -34.608170 where: bonds (distance) C4'-P energy: -5.449 bonds (distance) P-C4' energy: -6.939 flat angles C4'-P-C4' energy: -8.890 flat angles P-C4'-P energy: -7.367 tors. eta vs tors. theta energy: -5.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -53.543856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.543856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.543856 (E_RNA) where: Base-Base interactions energy: -25.502 where: short stacking energy: -21.091 Base-Backbone interact. energy: -0.001 local terms energy: -28.040908 where: bonds (distance) C4'-P energy: -6.696 bonds (distance) P-C4' energy: -7.530 flat angles C4'-P-C4' energy: -8.550 flat angles P-C4'-P energy: -6.040 tors. eta vs tors. theta energy: 0.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -50.662235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.662235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.662235 (E_RNA) where: Base-Base interactions energy: -18.449 where: short stacking energy: -18.549 Base-Backbone interact. energy: -0.001 local terms energy: -32.212300 where: bonds (distance) C4'-P energy: -8.136 bonds (distance) P-C4' energy: -9.669 flat angles C4'-P-C4' energy: -7.894 flat angles P-C4'-P energy: -1.752 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: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -49.736307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.736307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.736307 (E_RNA) where: Base-Base interactions energy: -21.942 where: short stacking energy: -17.463 Base-Backbone interact. energy: 0.151 local terms energy: -27.945893 where: bonds (distance) C4'-P energy: -6.195 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -7.100 flat angles P-C4'-P energy: -4.242 tors. eta vs tors. theta energy: 0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -103.450389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.450389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.450389 (E_RNA) where: Base-Base interactions energy: -59.884 where: short stacking energy: -29.694 Base-Backbone interact. energy: -1.103 local terms energy: -42.463952 where: bonds (distance) C4'-P energy: -8.173 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -10.129 flat angles P-C4'-P energy: -5.843 tors. eta vs tors. theta energy: -7.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -65.855196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.855196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.855196 (E_RNA) where: Base-Base interactions energy: -28.680 where: short stacking energy: -25.906 Base-Backbone interact. energy: -0.004 local terms energy: -37.171240 where: bonds (distance) C4'-P energy: -8.410 bonds (distance) P-C4' energy: -9.144 flat angles C4'-P-C4' energy: -9.486 flat angles P-C4'-P energy: -3.314 tors. eta vs tors. theta energy: -6.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -92.648063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.648063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.648063 (E_RNA) where: Base-Base interactions energy: -57.072 where: short stacking energy: -34.262 Base-Backbone interact. energy: 0.067 local terms energy: -35.643554 where: bonds (distance) C4'-P energy: -4.692 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -6.916 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -6.647 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: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -96.632279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.632279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.632279 (E_RNA) where: Base-Base interactions energy: -60.181 where: short stacking energy: -30.812 Base-Backbone interact. energy: -0.103 local terms energy: -36.347795 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -4.877 flat angles C4'-P-C4' energy: -6.148 flat angles P-C4'-P energy: -5.588 tors. eta vs tors. theta energy: -9.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -71.638929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.638929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.638929 (E_RNA) where: Base-Base interactions energy: -30.300 where: short stacking energy: -29.765 Base-Backbone interact. energy: -0.041 local terms energy: -41.298140 where: bonds (distance) C4'-P energy: -8.728 bonds (distance) P-C4' energy: -8.482 flat angles C4'-P-C4' energy: -10.127 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -6.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -54.766431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.766431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.766431 (E_RNA) where: Base-Base interactions energy: -21.941 where: short stacking energy: -18.813 Base-Backbone interact. energy: 0.518 local terms energy: -33.343036 where: bonds (distance) C4'-P energy: -8.410 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -8.473 flat angles P-C4'-P energy: -1.578 tors. eta vs tors. theta energy: -5.121 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: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -49.905792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.905792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.905792 (E_RNA) where: Base-Base interactions energy: -17.898 where: short stacking energy: -17.898 Base-Backbone interact. energy: -0.016 local terms energy: -31.991567 where: bonds (distance) C4'-P energy: -6.948 bonds (distance) P-C4' energy: -8.619 flat angles C4'-P-C4' energy: -9.374 flat angles P-C4'-P energy: -6.297 tors. eta vs tors. theta energy: -0.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -55.858255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.858255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.858255 (E_RNA) where: Base-Base interactions energy: -21.227 where: short stacking energy: -13.717 Base-Backbone interact. energy: -0.074 local terms energy: -34.556464 where: bonds (distance) C4'-P energy: -8.268 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -10.167 flat angles P-C4'-P energy: -1.133 tors. eta vs tors. theta energy: -3.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -55.125413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.125413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.125413 (E_RNA) where: Base-Base interactions energy: -23.505 where: short stacking energy: -23.505 Base-Backbone interact. energy: -0.327 local terms energy: -31.293661 where: bonds (distance) C4'-P energy: -6.372 bonds (distance) P-C4' energy: -6.157 flat angles C4'-P-C4' energy: -8.039 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -3.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -53.630885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.630885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.630885 (E_RNA) where: Base-Base interactions energy: -20.833 where: short stacking energy: -14.012 Base-Backbone interact. energy: -0.011 local terms energy: -32.786492 where: bonds (distance) C4'-P energy: -8.728 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -7.003 flat angles P-C4'-P energy: -3.983 tors. eta vs tors. theta energy: -2.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -100.588230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.588230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.588230 (E_RNA) where: Base-Base interactions energy: -60.047 where: short stacking energy: -33.081 Base-Backbone interact. energy: -0.009 local terms energy: -40.532130 where: bonds (distance) C4'-P energy: -8.666 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -9.300 flat angles P-C4'-P energy: -5.682 tors. eta vs tors. theta energy: -6.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -97.666781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.666781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.666781 (E_RNA) where: Base-Base interactions energy: -62.891 where: short stacking energy: -21.597 Base-Backbone interact. energy: -0.156 local terms energy: -34.620408 where: bonds (distance) C4'-P energy: -7.644 bonds (distance) P-C4' energy: -10.917 flat angles C4'-P-C4' energy: -8.888 flat angles P-C4'-P energy: -6.428 tors. eta vs tors. theta energy: -0.745 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: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -66.195456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.195456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.195456 (E_RNA) where: Base-Base interactions energy: -25.080 where: short stacking energy: -25.080 Base-Backbone interact. energy: -0.241 local terms energy: -40.874515 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -9.373 flat angles C4'-P-C4' energy: -7.467 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -6.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -102.285971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.285971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.285971 (E_RNA) where: Base-Base interactions energy: -56.699 where: short stacking energy: -29.656 Base-Backbone interact. energy: -0.431 local terms energy: -45.155859 where: bonds (distance) C4'-P energy: -10.554 bonds (distance) P-C4' energy: -11.336 flat angles C4'-P-C4' energy: -8.051 flat angles P-C4'-P energy: -3.238 tors. eta vs tors. theta energy: -11.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -68.660893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.660893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.660893 (E_RNA) where: Base-Base interactions energy: -32.856 where: short stacking energy: -24.440 Base-Backbone interact. energy: -0.457 local terms energy: -35.348351 where: bonds (distance) C4'-P energy: -6.065 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -6.727 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -5.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -65.044317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.044317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.044317 (E_RNA) where: Base-Base interactions energy: -33.241 where: short stacking energy: -22.825 Base-Backbone interact. energy: 0.566 local terms energy: -32.369240 where: bonds (distance) C4'-P energy: -6.126 bonds (distance) P-C4' energy: -9.077 flat angles C4'-P-C4' energy: -8.423 flat angles P-C4'-P energy: -6.485 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: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -58.650189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.650189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.650189 (E_RNA) where: Base-Base interactions energy: -25.747 where: short stacking energy: -25.202 Base-Backbone interact. energy: 1.915 local terms energy: -34.817867 where: bonds (distance) C4'-P energy: -8.020 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -7.824 flat angles P-C4'-P energy: -4.989 tors. eta vs tors. theta energy: -3.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -53.853512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.853512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.853512 (E_RNA) where: Base-Base interactions energy: -23.238 where: short stacking energy: -21.437 Base-Backbone interact. energy: -0.619 local terms energy: -29.996066 where: bonds (distance) C4'-P energy: -5.971 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -8.419 flat angles P-C4'-P energy: -1.603 tors. eta vs tors. theta energy: -6.031 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: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -55.356744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.356744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.356744 (E_RNA) where: Base-Base interactions energy: -19.786 where: short stacking energy: -19.786 Base-Backbone interact. energy: 0.935 local terms energy: -36.505797 where: bonds (distance) C4'-P energy: -6.476 bonds (distance) P-C4' energy: -11.357 flat angles C4'-P-C4' energy: -10.406 flat angles P-C4'-P energy: -5.368 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: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -51.745440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.745440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.745440 (E_RNA) where: Base-Base interactions energy: -16.532 where: short stacking energy: -16.246 Base-Backbone interact. energy: -0.180 local terms energy: -35.033762 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.846 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: 1.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -116.793056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.793056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.793056 (E_RNA) where: Base-Base interactions energy: -83.414 where: short stacking energy: -32.507 Base-Backbone interact. energy: -0.092 local terms energy: -33.287473 where: bonds (distance) C4'-P energy: -9.510 bonds (distance) P-C4' energy: -9.144 flat angles C4'-P-C4' energy: -8.019 flat angles P-C4'-P energy: -0.849 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: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -95.645202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.645202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.645202 (E_RNA) where: Base-Base interactions energy: -54.727 where: short stacking energy: -30.834 Base-Backbone interact. energy: -0.037 local terms energy: -40.880915 where: bonds (distance) C4'-P energy: -8.066 bonds (distance) P-C4' energy: -9.441 flat angles C4'-P-C4' energy: -9.657 flat angles P-C4'-P energy: -5.896 tors. eta vs tors. theta energy: -7.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -91.534210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.534210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.534210 (E_RNA) where: Base-Base interactions energy: -54.612 where: short stacking energy: -28.788 Base-Backbone interact. energy: -0.070 local terms energy: -36.852088 where: bonds (distance) C4'-P energy: -5.014 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -7.232 flat angles P-C4'-P energy: -6.700 tors. eta vs tors. theta energy: -7.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -65.935861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.935861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.935861 (E_RNA) where: Base-Base interactions energy: -28.537 where: short stacking energy: -28.537 Base-Backbone interact. energy: -0.001 local terms energy: -37.398330 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -8.199 flat angles C4'-P-C4' energy: -6.343 flat angles P-C4'-P energy: -6.165 tors. eta vs tors. theta energy: -7.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -76.686970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.686970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.686970 (E_RNA) where: Base-Base interactions energy: -34.101 where: short stacking energy: -34.101 Base-Backbone interact. energy: -0.000 local terms energy: -42.585338 where: bonds (distance) C4'-P energy: -9.395 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -8.386 flat angles P-C4'-P energy: -4.327 tors. eta vs tors. theta energy: -11.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -59.613848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.613848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.613848 (E_RNA) where: Base-Base interactions energy: -21.046 where: short stacking energy: -19.747 Base-Backbone interact. energy: -0.025 local terms energy: -38.542732 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -10.433 flat angles C4'-P-C4' energy: -10.526 flat angles P-C4'-P energy: -5.771 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: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -65.566328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.566328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.566328 (E_RNA) where: Base-Base interactions energy: -28.283 where: short stacking energy: -28.283 Base-Backbone interact. energy: -0.003 local terms energy: -37.279798 where: bonds (distance) C4'-P energy: -7.325 bonds (distance) P-C4' energy: -9.034 flat angles C4'-P-C4' energy: -7.373 flat angles P-C4'-P energy: -4.840 tors. eta vs tors. theta energy: -8.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -48.342146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.342146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.342146 (E_RNA) where: Base-Base interactions energy: -16.673 where: short stacking energy: -12.899 Base-Backbone interact. energy: -0.118 local terms energy: -31.551194 where: bonds (distance) C4'-P energy: -8.740 bonds (distance) P-C4' energy: -7.769 flat angles C4'-P-C4' energy: -8.120 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -1.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -50.295448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.295448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.295448 (E_RNA) where: Base-Base interactions energy: -18.734 where: short stacking energy: -18.734 Base-Backbone interact. energy: -0.000 local terms energy: -31.561166 where: bonds (distance) C4'-P energy: -5.783 bonds (distance) P-C4' energy: -8.517 flat angles C4'-P-C4' energy: -6.731 flat angles P-C4'-P energy: -4.300 tors. eta vs tors. theta energy: -6.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -53.162865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.162865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.162865 (E_RNA) where: Base-Base interactions energy: -22.141 where: short stacking energy: -14.646 Base-Backbone interact. energy: -0.131 local terms energy: -30.890473 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -8.460 flat angles C4'-P-C4' energy: -5.509 flat angles P-C4'-P energy: -6.873 tors. eta vs tors. theta energy: -0.972 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: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -112.989423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.989423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.989423 (E_RNA) where: Base-Base interactions energy: -78.918 where: short stacking energy: -30.311 Base-Backbone interact. energy: -0.717 local terms energy: -33.353861 where: bonds (distance) C4'-P energy: -8.541 bonds (distance) P-C4' energy: -9.675 flat angles C4'-P-C4' energy: -6.856 flat angles P-C4'-P energy: -4.576 tors. eta vs tors. theta energy: -3.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -101.639947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.639947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.639947 (E_RNA) where: Base-Base interactions energy: -63.238 where: short stacking energy: -33.895 Base-Backbone interact. energy: -0.002 local terms energy: -38.399235 where: bonds (distance) C4'-P energy: -4.936 bonds (distance) P-C4' energy: -10.218 flat angles C4'-P-C4' energy: -10.021 flat angles P-C4'-P energy: -4.648 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: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -79.368740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.368740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.368740 (E_RNA) where: Base-Base interactions energy: -38.083 where: short stacking energy: -27.608 Base-Backbone interact. energy: -0.665 local terms energy: -40.619871 where: bonds (distance) C4'-P energy: -9.093 bonds (distance) P-C4' energy: -9.285 flat angles C4'-P-C4' energy: -9.410 flat angles P-C4'-P energy: -4.081 tors. eta vs tors. theta energy: -8.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -69.447350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.447350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.447350 (E_RNA) where: Base-Base interactions energy: -30.695 where: short stacking energy: -30.695 Base-Backbone interact. energy: -0.003 local terms energy: -38.748763 where: bonds (distance) C4'-P energy: -8.037 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -7.683 flat angles P-C4'-P energy: -6.296 tors. eta vs tors. theta energy: -6.311 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: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -68.599328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.599328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.599328 (E_RNA) where: Base-Base interactions energy: -30.494 where: short stacking energy: -30.494 Base-Backbone interact. energy: -0.004 local terms energy: -38.101411 where: bonds (distance) C4'-P energy: -10.363 bonds (distance) P-C4' energy: -9.771 flat angles C4'-P-C4' energy: -4.910 flat angles P-C4'-P energy: -2.647 tors. eta vs tors. theta energy: -10.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -67.517873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.517873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.517873 (E_RNA) where: Base-Base interactions energy: -31.099 where: short stacking energy: -30.592 Base-Backbone interact. energy: -0.008 local terms energy: -36.409899 where: bonds (distance) C4'-P energy: -5.562 bonds (distance) P-C4' energy: -9.391 flat angles C4'-P-C4' energy: -7.815 flat angles P-C4'-P energy: -6.263 tors. eta vs tors. theta energy: -7.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -52.902556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.902556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.902556 (E_RNA) where: Base-Base interactions energy: -21.962 where: short stacking energy: -12.453 Base-Backbone interact. energy: -0.004 local terms energy: -30.936869 where: bonds (distance) C4'-P energy: -6.745 bonds (distance) P-C4' energy: -8.527 flat angles C4'-P-C4' energy: -9.527 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: 0.878 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: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -55.646775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.646775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.646775 (E_RNA) where: Base-Base interactions energy: -20.817 where: short stacking energy: -19.182 Base-Backbone interact. energy: -0.140 local terms energy: -34.690252 where: bonds (distance) C4'-P energy: -7.751 bonds (distance) P-C4' energy: -9.496 flat angles C4'-P-C4' energy: -8.384 flat angles P-C4'-P energy: -6.366 tors. eta vs tors. theta energy: -2.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -49.964209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.964209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.964209 (E_RNA) where: Base-Base interactions energy: -22.947 where: short stacking energy: -22.588 Base-Backbone interact. energy: -0.051 local terms energy: -26.966010 where: bonds (distance) C4'-P energy: -10.541 bonds (distance) P-C4' energy: -5.287 flat angles C4'-P-C4' energy: -6.205 flat angles P-C4'-P energy: -3.204 tors. eta vs tors. theta energy: -1.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -46.725324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.725324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.725324 (E_RNA) where: Base-Base interactions energy: -18.658 where: short stacking energy: -14.764 Base-Backbone interact. energy: -0.001 local terms energy: -28.066344 where: bonds (distance) C4'-P energy: -6.910 bonds (distance) P-C4' energy: -8.178 flat angles C4'-P-C4' energy: -4.788 flat angles P-C4'-P energy: -1.716 tors. eta vs tors. theta energy: -6.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -105.860480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.860480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.860480 (E_RNA) where: Base-Base interactions energy: -61.984 where: short stacking energy: -31.212 Base-Backbone interact. energy: -0.269 local terms energy: -43.607349 where: bonds (distance) C4'-P energy: -9.449 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -10.174 flat angles P-C4'-P energy: -4.645 tors. eta vs tors. theta energy: -9.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -102.950336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.950336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.950336 (E_RNA) where: Base-Base interactions energy: -71.129 where: short stacking energy: -20.100 Base-Backbone interact. energy: 0.114 local terms energy: -31.935710 where: bonds (distance) C4'-P energy: -6.820 bonds (distance) P-C4' energy: -7.248 flat angles C4'-P-C4' energy: -9.505 flat angles P-C4'-P energy: -4.041 tors. eta vs tors. theta energy: -4.322 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: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -65.966981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.966981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.966981 (E_RNA) where: Base-Base interactions energy: -26.120 where: short stacking energy: -26.120 Base-Backbone interact. energy: -0.000 local terms energy: -39.846498 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -9.270 flat angles C4'-P-C4' energy: -7.926 flat angles P-C4'-P energy: -5.321 tors. eta vs tors. theta energy: -8.501 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: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -64.411987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.411987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.411987 (E_RNA) where: Base-Base interactions energy: -26.289 where: short stacking energy: -26.289 Base-Backbone interact. energy: -0.127 local terms energy: -37.995852 where: bonds (distance) C4'-P energy: -9.457 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -7.333 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -3.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -57.174392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.174392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.174392 (E_RNA) where: Base-Base interactions energy: -23.877 where: short stacking energy: -23.877 Base-Backbone interact. energy: -0.004 local terms energy: -33.293630 where: bonds (distance) C4'-P energy: -7.416 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -6.907 flat angles P-C4'-P energy: -4.474 tors. eta vs tors. theta energy: -3.582 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: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -57.028598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.028598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.028598 (E_RNA) where: Base-Base interactions energy: -18.590 where: short stacking energy: -18.590 Base-Backbone interact. energy: -0.020 local terms energy: -38.418528 where: bonds (distance) C4'-P energy: -8.704 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -8.980 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -1.023 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: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -58.296901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.296901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.296901 (E_RNA) where: Base-Base interactions energy: -21.088 where: short stacking energy: -17.154 Base-Backbone interact. energy: -0.036 local terms energy: -37.173532 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -6.987 flat angles P-C4'-P energy: -3.292 tors. eta vs tors. theta energy: -6.287 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: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -61.635952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.635952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.635952 (E_RNA) where: Base-Base interactions energy: -20.920 where: short stacking energy: -20.920 Base-Backbone interact. energy: -0.003 local terms energy: -40.712466 where: bonds (distance) C4'-P energy: -8.057 bonds (distance) P-C4' energy: -9.531 flat angles C4'-P-C4' energy: -7.758 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -7.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -47.474914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.474914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.474914 (E_RNA) where: Base-Base interactions energy: -15.766 where: short stacking energy: -14.987 Base-Backbone interact. energy: -0.074 local terms energy: -31.634864 where: bonds (distance) C4'-P energy: -8.525 bonds (distance) P-C4' energy: -9.699 flat angles C4'-P-C4' energy: -8.348 flat angles P-C4'-P energy: -4.361 tors. eta vs tors. theta energy: -0.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -52.766288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.766288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.766288 (E_RNA) where: Base-Base interactions energy: -28.177 where: short stacking energy: -16.439 Base-Backbone interact. energy: -0.012 local terms energy: -24.577912 where: bonds (distance) C4'-P energy: -4.621 bonds (distance) P-C4' energy: -9.270 flat angles C4'-P-C4' energy: -7.739 flat angles P-C4'-P energy: -4.393 tors. eta vs tors. theta energy: 1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -100.680181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.680181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.680181 (E_RNA) where: Base-Base interactions energy: -58.341 where: short stacking energy: -30.885 Base-Backbone interact. energy: -0.081 local terms energy: -42.258381 where: bonds (distance) C4'-P energy: -7.627 bonds (distance) P-C4' energy: -9.749 flat angles C4'-P-C4' energy: -10.512 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -6.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -68.638693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.638693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.638693 (E_RNA) where: Base-Base interactions energy: -32.293 where: short stacking energy: -24.113 Base-Backbone interact. energy: -0.018 local terms energy: -36.327483 where: bonds (distance) C4'-P energy: -8.570 bonds (distance) P-C4' energy: -9.520 flat angles C4'-P-C4' energy: -8.302 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: -2.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -105.365801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.365801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.365801 (E_RNA) where: Base-Base interactions energy: -71.728 where: short stacking energy: -23.317 Base-Backbone interact. energy: -0.480 local terms energy: -33.157396 where: bonds (distance) C4'-P energy: -4.948 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -6.582 flat angles P-C4'-P energy: -5.865 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -69.578461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.578461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.578461 (E_RNA) where: Base-Base interactions energy: -34.455 where: short stacking energy: -27.382 Base-Backbone interact. energy: -0.013 local terms energy: -35.110149 where: bonds (distance) C4'-P energy: -7.424 bonds (distance) P-C4' energy: -9.729 flat angles C4'-P-C4' energy: -8.834 flat angles P-C4'-P energy: -3.869 tors. eta vs tors. theta energy: -5.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -59.062273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.062273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.062273 (E_RNA) where: Base-Base interactions energy: -24.990 where: short stacking energy: -22.033 Base-Backbone interact. energy: -0.038 local terms energy: -34.034658 where: bonds (distance) C4'-P energy: -6.935 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -8.138 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -1.238 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: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -55.765295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.765295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.765295 (E_RNA) where: Base-Base interactions energy: -21.075 where: short stacking energy: -14.011 Base-Backbone interact. energy: -0.100 local terms energy: -34.591095 where: bonds (distance) C4'-P energy: -9.639 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -9.831 flat angles P-C4'-P energy: -3.294 tors. eta vs tors. theta energy: -1.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -61.217986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.217986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.217986 (E_RNA) where: Base-Base interactions energy: -26.558 where: short stacking energy: -26.558 Base-Backbone interact. energy: -0.107 local terms energy: -34.552670 where: bonds (distance) C4'-P energy: -6.588 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -6.249 flat angles P-C4'-P energy: -5.344 tors. eta vs tors. theta energy: -6.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -59.750958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.750958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.750958 (E_RNA) where: Base-Base interactions energy: -26.229 where: short stacking energy: -20.298 Base-Backbone interact. energy: -0.101 local terms energy: -33.420694 where: bonds (distance) C4'-P energy: -5.197 bonds (distance) P-C4' energy: -5.475 flat angles C4'-P-C4' energy: -8.676 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -6.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -50.271993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.271993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.271993 (E_RNA) where: Base-Base interactions energy: -18.802 where: short stacking energy: -18.802 Base-Backbone interact. energy: -0.191 local terms energy: -31.279396 where: bonds (distance) C4'-P energy: -6.058 bonds (distance) P-C4' energy: -6.773 flat angles C4'-P-C4' energy: -8.440 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -2.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -58.375808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.375808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.375808 (E_RNA) where: Base-Base interactions energy: -31.989 where: short stacking energy: -24.542 Base-Backbone interact. energy: 0.007 local terms energy: -26.393841 where: bonds (distance) C4'-P energy: -4.162 bonds (distance) P-C4' energy: -5.967 flat angles C4'-P-C4' energy: -10.225 flat angles P-C4'-P energy: -4.503 tors. eta vs tors. theta energy: -1.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -83.656065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.656065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.656065 (E_RNA) where: Base-Base interactions energy: -42.878 where: short stacking energy: -25.195 Base-Backbone interact. energy: -0.060 local terms energy: -40.717348 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -9.485 flat angles C4'-P-C4' energy: -8.200 flat angles P-C4'-P energy: -5.147 tors. eta vs tors. theta energy: -7.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -96.254953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.254953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.254953 (E_RNA) where: Base-Base interactions energy: -53.891 where: short stacking energy: -29.880 Base-Backbone interact. energy: -0.000 local terms energy: -42.363763 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -10.920 flat angles C4'-P-C4' energy: -6.983 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -8.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -103.480456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.480456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.480456 (E_RNA) where: Base-Base interactions energy: -68.160 where: short stacking energy: -20.365 Base-Backbone interact. energy: 0.292 local terms energy: -35.612563 where: bonds (distance) C4'-P energy: -9.166 bonds (distance) P-C4' energy: -9.147 flat angles C4'-P-C4' energy: -7.611 flat angles P-C4'-P energy: -6.602 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: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -64.498071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.498071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.498071 (E_RNA) where: Base-Base interactions energy: -29.877 where: short stacking energy: -13.831 Base-Backbone interact. energy: -0.165 local terms energy: -34.456554 where: bonds (distance) C4'-P energy: -7.857 bonds (distance) P-C4' energy: -8.269 flat angles C4'-P-C4' energy: -9.591 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: -1.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -71.107683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.107683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.107683 (E_RNA) where: Base-Base interactions energy: -35.476 where: short stacking energy: -28.540 Base-Backbone interact. energy: -1.023 local terms energy: -34.608582 where: bonds (distance) C4'-P energy: -7.221 bonds (distance) P-C4' energy: -8.890 flat angles C4'-P-C4' energy: -8.359 flat angles P-C4'-P energy: -3.874 tors. eta vs tors. theta energy: -6.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -51.236863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.236863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.236863 (E_RNA) where: Base-Base interactions energy: -21.682 where: short stacking energy: -15.308 Base-Backbone interact. energy: -1.114 local terms energy: -28.441067 where: bonds (distance) C4'-P energy: -7.947 bonds (distance) P-C4' energy: -8.920 flat angles C4'-P-C4' energy: -6.092 flat angles P-C4'-P energy: -4.999 tors. eta vs tors. theta energy: -0.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -55.916464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.916464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.916464 (E_RNA) where: Base-Base interactions energy: -22.616 where: short stacking energy: -16.738 Base-Backbone interact. energy: -0.049 local terms energy: -33.251235 where: bonds (distance) C4'-P energy: -4.505 bonds (distance) P-C4' energy: -9.249 flat angles C4'-P-C4' energy: -10.541 flat angles P-C4'-P energy: -5.937 tors. eta vs tors. theta energy: -3.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -54.667486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.667486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.667486 (E_RNA) where: Base-Base interactions energy: -17.885 where: short stacking energy: -17.885 Base-Backbone interact. energy: -0.004 local terms energy: -36.778482 where: bonds (distance) C4'-P energy: -10.215 bonds (distance) P-C4' energy: -9.922 flat angles C4'-P-C4' energy: -9.227 flat angles P-C4'-P energy: -3.937 tors. eta vs tors. theta energy: -3.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -65.930572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.930572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.930572 (E_RNA) where: Base-Base interactions energy: -26.723 where: short stacking energy: -26.723 Base-Backbone interact. energy: -0.000 local terms energy: -39.207212 where: bonds (distance) C4'-P energy: -7.888 bonds (distance) P-C4' energy: -7.396 flat angles C4'-P-C4' energy: -9.194 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -8.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -59.960345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.960345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.960345 (E_RNA) where: Base-Base interactions energy: -25.784 where: short stacking energy: -21.293 Base-Backbone interact. energy: -0.023 local terms energy: -34.153089 where: bonds (distance) C4'-P energy: -6.596 bonds (distance) P-C4' energy: -9.668 flat angles C4'-P-C4' energy: -8.861 flat angles P-C4'-P energy: -5.594 tors. eta vs tors. theta energy: -3.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -84.497891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.497891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.497891 (E_RNA) where: Base-Base interactions energy: -41.558 where: short stacking energy: -34.513 Base-Backbone interact. energy: -0.000 local terms energy: -42.939310 where: bonds (distance) C4'-P energy: -8.989 bonds (distance) P-C4' energy: -9.193 flat angles C4'-P-C4' energy: -8.711 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: -9.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -110.527761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.527761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.527761 (E_RNA) where: Base-Base interactions energy: -73.848 where: short stacking energy: -25.341 Base-Backbone interact. energy: -0.402 local terms energy: -36.277862 where: bonds (distance) C4'-P energy: -9.945 bonds (distance) P-C4' energy: -7.572 flat angles C4'-P-C4' energy: -8.888 flat angles P-C4'-P energy: -4.433 tors. eta vs tors. theta energy: -5.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -95.967277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.967277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.967277 (E_RNA) where: Base-Base interactions energy: -61.232 where: short stacking energy: -24.442 Base-Backbone interact. energy: -0.056 local terms energy: -34.679842 where: bonds (distance) C4'-P energy: -3.785 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -9.848 flat angles P-C4'-P energy: -3.504 tors. eta vs tors. theta energy: -6.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -63.367282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.367282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.367282 (E_RNA) where: Base-Base interactions energy: -24.583 where: short stacking energy: -22.613 Base-Backbone interact. energy: -0.023 local terms energy: -38.761956 where: bonds (distance) C4'-P energy: -8.119 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -7.928 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -5.360 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: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -63.397872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.397872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.397872 (E_RNA) where: Base-Base interactions energy: -33.854 where: short stacking energy: -22.381 Base-Backbone interact. energy: -0.520 local terms energy: -29.024400 where: bonds (distance) C4'-P energy: -8.506 bonds (distance) P-C4' energy: -5.366 flat angles C4'-P-C4' energy: -6.697 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: -2.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -63.060212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.060212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.060212 (E_RNA) where: Base-Base interactions energy: -25.362 where: short stacking energy: -24.113 Base-Backbone interact. energy: -0.383 local terms energy: -37.314735 where: bonds (distance) C4'-P energy: -5.899 bonds (distance) P-C4' energy: -9.634 flat angles C4'-P-C4' energy: -7.172 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -7.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -52.794603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.794603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.794603 (E_RNA) where: Base-Base interactions energy: -18.543 where: short stacking energy: -18.543 Base-Backbone interact. energy: -0.089 local terms energy: -34.162947 where: bonds (distance) C4'-P energy: -8.216 bonds (distance) P-C4' energy: -9.077 flat angles C4'-P-C4' energy: -10.500 flat angles P-C4'-P energy: -6.009 tors. eta vs tors. theta energy: -0.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -66.929808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.929808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.929808 (E_RNA) where: Base-Base interactions energy: -27.678 where: short stacking energy: -19.272 Base-Backbone interact. energy: -0.003 local terms energy: -39.248823 where: bonds (distance) C4'-P energy: -7.238 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -8.975 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -3.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -62.172359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.172359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.172359 (E_RNA) where: Base-Base interactions energy: -28.073 where: short stacking energy: -19.299 Base-Backbone interact. energy: -0.001 local terms energy: -34.098677 where: bonds (distance) C4'-P energy: -6.580 bonds (distance) P-C4' energy: -9.215 flat angles C4'-P-C4' energy: -8.890 flat angles P-C4'-P energy: -4.949 tors. eta vs tors. theta energy: -4.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -52.842725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.842725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.842725 (E_RNA) where: Base-Base interactions energy: -21.519 where: short stacking energy: -21.519 Base-Backbone interact. energy: 0.958 local terms energy: -32.281074 where: bonds (distance) C4'-P energy: -6.638 bonds (distance) P-C4' energy: -6.075 flat angles C4'-P-C4' energy: -7.946 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: -5.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -114.607250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.607250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.607250 (E_RNA) where: Base-Base interactions energy: -75.399 where: short stacking energy: -26.673 Base-Backbone interact. energy: -1.004 local terms energy: -38.203592 where: bonds (distance) C4'-P energy: -9.735 bonds (distance) P-C4' energy: -11.374 flat angles C4'-P-C4' energy: -6.766 flat angles P-C4'-P energy: -6.203 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: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -79.065911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.065911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.065911 (E_RNA) where: Base-Base interactions energy: -37.727 where: short stacking energy: -37.186 Base-Backbone interact. energy: -0.000 local terms energy: -41.338992 where: bonds (distance) C4'-P energy: -9.308 bonds (distance) P-C4' energy: -9.074 flat angles C4'-P-C4' energy: -8.522 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -7.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -67.656004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.656004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.656004 (E_RNA) where: Base-Base interactions energy: -30.847 where: short stacking energy: -18.706 Base-Backbone interact. energy: -0.025 local terms energy: -36.783788 where: bonds (distance) C4'-P energy: -7.039 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -8.132 flat angles P-C4'-P energy: -4.790 tors. eta vs tors. theta energy: -6.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -88.262156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.262156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.262156 (E_RNA) where: Base-Base interactions energy: -47.297 where: short stacking energy: -21.294 Base-Backbone interact. energy: -0.078 local terms energy: -40.887224 where: bonds (distance) C4'-P energy: -7.101 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -10.041 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -5.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -57.253933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.253933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.253933 (E_RNA) where: Base-Base interactions energy: -23.187 where: short stacking energy: -14.105 Base-Backbone interact. energy: 0.521 local terms energy: -34.588147 where: bonds (distance) C4'-P energy: -8.498 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -9.811 flat angles P-C4'-P energy: -4.566 tors. eta vs tors. theta energy: -1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -64.787574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.787574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.787574 (E_RNA) where: Base-Base interactions energy: -27.582 where: short stacking energy: -23.577 Base-Backbone interact. energy: -0.002 local terms energy: -37.203683 where: bonds (distance) C4'-P energy: -10.670 bonds (distance) P-C4' energy: -10.039 flat angles C4'-P-C4' energy: -7.537 flat angles P-C4'-P energy: -3.305 tors. eta vs tors. theta energy: -5.653 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: 302 Temperature: 1.200000 Total energy: -52.426735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.426735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.426735 (E_RNA) where: Base-Base interactions energy: -17.964 where: short stacking energy: -17.870 Base-Backbone interact. energy: -0.122 local terms energy: -34.341057 where: bonds (distance) C4'-P energy: -9.767 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -5.848 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -4.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -56.779174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.779174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.779174 (E_RNA) where: Base-Base interactions energy: -24.016 where: short stacking energy: -17.172 Base-Backbone interact. energy: 1.727 local terms energy: -34.490279 where: bonds (distance) C4'-P energy: -6.755 bonds (distance) P-C4' energy: -8.457 flat angles C4'-P-C4' energy: -10.141 flat angles P-C4'-P energy: -6.256 tors. eta vs tors. theta energy: -2.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -55.127863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.127863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.127863 (E_RNA) where: Base-Base interactions energy: -19.838 where: short stacking energy: -15.171 Base-Backbone interact. energy: -0.235 local terms energy: -35.054840 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -9.916 flat angles P-C4'-P energy: -4.965 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: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -54.107038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.107038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.107038 (E_RNA) where: Base-Base interactions energy: -16.629 where: short stacking energy: -15.423 Base-Backbone interact. energy: -0.006 local terms energy: -37.472651 where: bonds (distance) C4'-P energy: -8.795 bonds (distance) P-C4' energy: -8.514 flat angles C4'-P-C4' energy: -9.767 flat angles P-C4'-P energy: -4.578 tors. eta vs tors. theta energy: -5.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -115.360566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.360566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.360566 (E_RNA) where: Base-Base interactions energy: -76.393 where: short stacking energy: -30.153 Base-Backbone interact. energy: -0.095 local terms energy: -38.872065 where: bonds (distance) C4'-P energy: -8.454 bonds (distance) P-C4' energy: -8.816 flat angles C4'-P-C4' energy: -10.064 flat angles P-C4'-P energy: -5.540 tors. eta vs tors. theta energy: -5.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -77.914007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.914007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.914007 (E_RNA) where: Base-Base interactions energy: -36.623 where: short stacking energy: -33.105 Base-Backbone interact. energy: -0.000 local terms energy: -41.290928 where: bonds (distance) C4'-P energy: -9.274 bonds (distance) P-C4' energy: -8.751 flat angles C4'-P-C4' energy: -7.851 flat angles P-C4'-P energy: -4.446 tors. eta vs tors. theta energy: -10.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -64.982280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.982280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.982280 (E_RNA) where: Base-Base interactions energy: -24.938 where: short stacking energy: -24.938 Base-Backbone interact. energy: -0.005 local terms energy: -40.039400 where: bonds (distance) C4'-P energy: -8.020 bonds (distance) P-C4' energy: -10.296 flat angles C4'-P-C4' energy: -9.890 flat angles P-C4'-P energy: -5.542 tors. eta vs tors. theta energy: -6.292 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: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -91.399360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.399360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.399360 (E_RNA) where: Base-Base interactions energy: -53.699 where: short stacking energy: -25.910 Base-Backbone interact. energy: -0.051 local terms energy: -37.649451 where: bonds (distance) C4'-P energy: -6.124 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -10.170 flat angles P-C4'-P energy: -4.452 tors. eta vs tors. theta energy: -5.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -60.662834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.662834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.662834 (E_RNA) where: Base-Base interactions energy: -26.659 where: short stacking energy: -20.801 Base-Backbone interact. energy: -0.200 local terms energy: -33.803550 where: bonds (distance) C4'-P energy: -9.246 bonds (distance) P-C4' energy: -8.454 flat angles C4'-P-C4' energy: -7.533 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -2.806 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: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -58.352439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.352439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.352439 (E_RNA) where: Base-Base interactions energy: -29.992 where: short stacking energy: -21.125 Base-Backbone interact. energy: -0.102 local terms energy: -28.258047 where: bonds (distance) C4'-P energy: -4.969 bonds (distance) P-C4' energy: -8.854 flat angles C4'-P-C4' energy: -4.373 flat angles P-C4'-P energy: -6.815 tors. eta vs tors. theta energy: -3.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -52.807186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.807186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.807186 (E_RNA) where: Base-Base interactions energy: -19.060 where: short stacking energy: -19.060 Base-Backbone interact. energy: -0.076 local terms energy: -33.671249 where: bonds (distance) C4'-P energy: -8.450 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -4.985 flat angles P-C4'-P energy: -5.843 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: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -58.793386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.793386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.793386 (E_RNA) where: Base-Base interactions energy: -24.546 where: short stacking energy: -13.601 Base-Backbone interact. energy: -0.017 local terms energy: -34.231151 where: bonds (distance) C4'-P energy: -7.992 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -7.124 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -2.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -54.006649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.006649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.006649 (E_RNA) where: Base-Base interactions energy: -21.465 where: short stacking energy: -16.162 Base-Backbone interact. energy: -0.000 local terms energy: -32.540901 where: bonds (distance) C4'-P energy: -6.277 bonds (distance) P-C4' energy: -9.106 flat angles C4'-P-C4' energy: -6.602 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -2.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -53.597090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.597090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.597090 (E_RNA) where: Base-Base interactions energy: -21.574 where: short stacking energy: -21.518 Base-Backbone interact. energy: -0.010 local terms energy: -32.013341 where: bonds (distance) C4'-P energy: -7.146 bonds (distance) P-C4' energy: -9.404 flat angles C4'-P-C4' energy: -9.161 flat angles P-C4'-P energy: -1.894 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: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -111.444410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.444410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.444410 (E_RNA) where: Base-Base interactions energy: -76.539 where: short stacking energy: -26.510 Base-Backbone interact. energy: -0.405 local terms energy: -34.500131 where: bonds (distance) C4'-P energy: -6.078 bonds (distance) P-C4' energy: -8.293 flat angles C4'-P-C4' energy: -8.839 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -3.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -72.807352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.807352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.807352 (E_RNA) where: Base-Base interactions energy: -31.670 where: short stacking energy: -31.274 Base-Backbone interact. energy: -0.000 local terms energy: -41.136786 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -10.644 flat angles C4'-P-C4' energy: -7.226 flat angles P-C4'-P energy: -5.666 tors. eta vs tors. theta energy: -8.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -96.986849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.986849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.986849 (E_RNA) where: Base-Base interactions energy: -58.273 where: short stacking energy: -30.957 Base-Backbone interact. energy: -0.000 local terms energy: -38.713716 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -6.434 flat angles P-C4'-P energy: -4.427 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: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -62.757564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.757564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.757564 (E_RNA) where: Base-Base interactions energy: -26.903 where: short stacking energy: -26.903 Base-Backbone interact. energy: -0.006 local terms energy: -35.848411 where: bonds (distance) C4'-P energy: -6.211 bonds (distance) P-C4' energy: -9.488 flat angles C4'-P-C4' energy: -8.150 flat angles P-C4'-P energy: -6.306 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: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -61.245920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.245920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.245920 (E_RNA) where: Base-Base interactions energy: -25.694 where: short stacking energy: -25.694 Base-Backbone interact. energy: -0.055 local terms energy: -35.497676 where: bonds (distance) C4'-P energy: -9.266 bonds (distance) P-C4' energy: -6.850 flat angles C4'-P-C4' energy: -9.499 flat angles P-C4'-P energy: -5.194 tors. eta vs tors. theta energy: -4.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -56.072065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.072065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.072065 (E_RNA) where: Base-Base interactions energy: -24.158 where: short stacking energy: -22.461 Base-Backbone interact. energy: -0.516 local terms energy: -31.398497 where: bonds (distance) C4'-P energy: -5.515 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -5.981 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -3.976 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: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -70.635693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.635693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.635693 (E_RNA) where: Base-Base interactions energy: -40.228 where: short stacking energy: -12.568 Base-Backbone interact. energy: -0.092 local terms energy: -30.315986 where: bonds (distance) C4'-P energy: -8.997 bonds (distance) P-C4' energy: -9.221 flat angles C4'-P-C4' energy: -7.571 flat angles P-C4'-P energy: -5.797 tors. eta vs tors. theta energy: 1.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -51.437503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.437503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.437503 (E_RNA) where: Base-Base interactions energy: -18.075 where: short stacking energy: -13.232 Base-Backbone interact. energy: -0.058 local terms energy: -33.304496 where: bonds (distance) C4'-P energy: -8.446 bonds (distance) P-C4' energy: -7.195 flat angles C4'-P-C4' energy: -8.649 flat angles P-C4'-P energy: -2.925 tors. eta vs tors. theta energy: -6.090 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: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -49.550131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.550131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.550131 (E_RNA) where: Base-Base interactions energy: -16.780 where: short stacking energy: -17.080 Base-Backbone interact. energy: -0.052 local terms energy: -32.717870 where: bonds (distance) C4'-P energy: -6.306 bonds (distance) P-C4' energy: -9.140 flat angles C4'-P-C4' energy: -8.246 flat angles P-C4'-P energy: -3.197 tors. eta vs tors. theta energy: -5.828 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: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -50.261382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.261382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.261382 (E_RNA) where: Base-Base interactions energy: -21.607 where: short stacking energy: -11.822 Base-Backbone interact. energy: -0.015 local terms energy: -28.639327 where: bonds (distance) C4'-P energy: -7.416 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -5.239 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: 0.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -109.980096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.980096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.980096 (E_RNA) where: Base-Base interactions energy: -72.159 where: short stacking energy: -27.134 Base-Backbone interact. energy: -0.582 local terms energy: -37.238449 where: bonds (distance) C4'-P energy: -9.280 bonds (distance) P-C4' energy: -9.997 flat angles C4'-P-C4' energy: -7.238 flat angles P-C4'-P energy: -5.330 tors. eta vs tors. theta energy: -5.394 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: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -102.895152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.895152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.895152 (E_RNA) where: Base-Base interactions energy: -62.041 where: short stacking energy: -30.953 Base-Backbone interact. energy: -0.490 local terms energy: -40.363398 where: bonds (distance) C4'-P energy: -8.335 bonds (distance) P-C4' energy: -9.743 flat angles C4'-P-C4' energy: -7.291 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -8.192 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: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -68.315782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.315782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.315782 (E_RNA) where: Base-Base interactions energy: -30.253 where: short stacking energy: -30.253 Base-Backbone interact. energy: -0.000 local terms energy: -38.062511 where: bonds (distance) C4'-P energy: -6.756 bonds (distance) P-C4' energy: -9.500 flat angles C4'-P-C4' energy: -9.738 flat angles P-C4'-P energy: -3.737 tors. eta vs tors. theta energy: -8.331 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: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -71.329927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.329927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.329927 (E_RNA) where: Base-Base interactions energy: -27.540 where: short stacking energy: -21.218 Base-Backbone interact. energy: -0.010 local terms energy: -43.779583 where: bonds (distance) C4'-P energy: -10.152 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -9.714 flat angles P-C4'-P energy: -3.704 tors. eta vs tors. theta energy: -9.102 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: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -56.454512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.454512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.454512 (E_RNA) where: Base-Base interactions energy: -21.541 where: short stacking energy: -21.541 Base-Backbone interact. energy: -0.397 local terms energy: -34.516658 where: bonds (distance) C4'-P energy: -5.582 bonds (distance) P-C4' energy: -8.390 flat angles C4'-P-C4' energy: -9.112 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -2.711 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: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -61.592326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.592326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.592326 (E_RNA) where: Base-Base interactions energy: -31.793 where: short stacking energy: -23.242 Base-Backbone interact. energy: -0.058 local terms energy: -29.741110 where: bonds (distance) C4'-P energy: -5.661 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -7.721 flat angles P-C4'-P energy: -3.235 tors. eta vs tors. theta energy: -2.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -59.605263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.605263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.605263 (E_RNA) where: Base-Base interactions energy: -27.606 where: short stacking energy: -17.148 Base-Backbone interact. energy: -0.034 local terms energy: -31.965177 where: bonds (distance) C4'-P energy: -8.136 bonds (distance) P-C4' energy: -8.852 flat angles C4'-P-C4' energy: -8.033 flat angles P-C4'-P energy: -6.440 tors. eta vs tors. theta energy: -0.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -50.810512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.810512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.810512 (E_RNA) where: Base-Base interactions energy: -17.106 where: short stacking energy: -17.106 Base-Backbone interact. energy: -0.003 local terms energy: -33.702173 where: bonds (distance) C4'-P energy: -9.158 bonds (distance) P-C4' energy: -8.626 flat angles C4'-P-C4' energy: -9.684 flat angles P-C4'-P energy: -4.267 tors. eta vs tors. theta energy: -1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -57.735270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.735270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.735270 (E_RNA) where: Base-Base interactions energy: -32.596 where: short stacking energy: -11.094 Base-Backbone interact. energy: -0.174 local terms energy: -24.965206 where: bonds (distance) C4'-P energy: -7.983 bonds (distance) P-C4' energy: -6.904 flat angles C4'-P-C4' energy: -3.464 flat angles P-C4'-P energy: -3.203 tors. eta vs tors. theta energy: -3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -50.831231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.831231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.831231 (E_RNA) where: Base-Base interactions energy: -20.320 where: short stacking energy: -16.924 Base-Backbone interact. energy: -0.004 local terms energy: -30.507541 where: bonds (distance) C4'-P energy: -5.917 bonds (distance) P-C4' energy: -3.032 flat angles C4'-P-C4' energy: -8.323 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -4.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -103.888995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.888995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.888995 (E_RNA) where: Base-Base interactions energy: -67.572 where: short stacking energy: -22.062 Base-Backbone interact. energy: -0.239 local terms energy: -36.077988 where: bonds (distance) C4'-P energy: -8.359 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -8.406 flat angles P-C4'-P energy: -5.208 tors. eta vs tors. theta energy: -4.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -96.572685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.572685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.572685 (E_RNA) where: Base-Base interactions energy: -56.261 where: short stacking energy: -29.081 Base-Backbone interact. energy: -0.057 local terms energy: -40.254756 where: bonds (distance) C4'-P energy: -9.547 bonds (distance) P-C4' energy: -9.833 flat angles C4'-P-C4' energy: -8.287 flat angles P-C4'-P energy: -6.957 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: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -64.737103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.737103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.737103 (E_RNA) where: Base-Base interactions energy: -24.274 where: short stacking energy: -24.274 Base-Backbone interact. energy: -0.097 local terms energy: -40.366250 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -7.778 flat angles P-C4'-P energy: -5.706 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: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -69.127485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.127485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.127485 (E_RNA) where: Base-Base interactions energy: -35.028 where: short stacking energy: -22.481 Base-Backbone interact. energy: -0.065 local terms energy: -34.035301 where: bonds (distance) C4'-P energy: -8.826 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -6.336 flat angles P-C4'-P energy: -4.935 tors. eta vs tors. theta energy: -3.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -65.471609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.471609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.471609 (E_RNA) where: Base-Base interactions energy: -32.067 where: short stacking energy: -23.169 Base-Backbone interact. energy: -0.070 local terms energy: -33.334632 where: bonds (distance) C4'-P energy: -5.038 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -9.369 flat angles P-C4'-P energy: -4.921 tors. eta vs tors. theta energy: -5.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -61.538759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.538759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.538759 (E_RNA) where: Base-Base interactions energy: -27.210 where: short stacking energy: -17.430 Base-Backbone interact. energy: -0.001 local terms energy: -34.328019 where: bonds (distance) C4'-P energy: -5.897 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -8.617 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -1.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -61.762767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.762767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.762767 (E_RNA) where: Base-Base interactions energy: -33.723 where: short stacking energy: -16.169 Base-Backbone interact. energy: 0.586 local terms energy: -28.625136 where: bonds (distance) C4'-P energy: -7.648 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -7.446 flat angles P-C4'-P energy: -5.260 tors. eta vs tors. theta energy: 1.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -62.798629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.798629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.798629 (E_RNA) where: Base-Base interactions energy: -27.243 where: short stacking energy: -24.991 Base-Backbone interact. energy: -0.117 local terms energy: -35.438953 where: bonds (distance) C4'-P energy: -7.454 bonds (distance) P-C4' energy: -10.333 flat angles C4'-P-C4' energy: -7.512 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -3.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -50.405587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.405587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.405587 (E_RNA) where: Base-Base interactions energy: -17.875 where: short stacking energy: -17.875 Base-Backbone interact. energy: -0.080 local terms energy: -32.450869 where: bonds (distance) C4'-P energy: -6.811 bonds (distance) P-C4' energy: -8.953 flat angles C4'-P-C4' energy: -7.586 flat angles P-C4'-P energy: -4.920 tors. eta vs tors. theta energy: -4.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -49.539724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.539724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.539724 (E_RNA) where: Base-Base interactions energy: -25.475 where: short stacking energy: -24.920 Base-Backbone interact. energy: -0.013 local terms energy: -24.052062 where: bonds (distance) C4'-P energy: -6.092 bonds (distance) P-C4' energy: -9.273 flat angles C4'-P-C4' energy: -7.840 flat angles P-C4'-P energy: 3.030 tors. eta vs tors. theta energy: -3.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -98.291354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.291354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.291354 (E_RNA) where: Base-Base interactions energy: -62.147 where: short stacking energy: -19.739 Base-Backbone interact. energy: -0.130 local terms energy: -36.014849 where: bonds (distance) C4'-P energy: -8.889 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -7.664 flat angles P-C4'-P energy: -6.125 tors. eta vs tors. theta energy: -4.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -75.187390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.187390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.187390 (E_RNA) where: Base-Base interactions energy: -35.286 where: short stacking energy: -29.600 Base-Backbone interact. energy: -0.017 local terms energy: -39.884109 where: bonds (distance) C4'-P energy: -8.719 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -9.573 flat angles P-C4'-P energy: -6.720 tors. eta vs tors. theta energy: -4.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -91.704512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.704512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.704512 (E_RNA) where: Base-Base interactions energy: -51.599 where: short stacking energy: -26.081 Base-Backbone interact. energy: -0.001 local terms energy: -40.105116 where: bonds (distance) C4'-P energy: -8.257 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -8.767 flat angles P-C4'-P energy: -5.820 tors. eta vs tors. theta energy: -5.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -78.102659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.102659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.102659 (E_RNA) where: Base-Base interactions energy: -41.335 where: short stacking energy: -28.123 Base-Backbone interact. energy: -0.001 local terms energy: -36.766591 where: bonds (distance) C4'-P energy: -9.585 bonds (distance) P-C4' energy: -9.309 flat angles C4'-P-C4' energy: -10.568 flat angles P-C4'-P energy: -2.046 tors. eta vs tors. theta energy: -5.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -61.475432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.475432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.475432 (E_RNA) where: Base-Base interactions energy: -28.035 where: short stacking energy: -19.805 Base-Backbone interact. energy: -0.021 local terms energy: -33.419352 where: bonds (distance) C4'-P energy: -9.457 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -4.562 flat angles P-C4'-P energy: -4.225 tors. eta vs tors. theta energy: -4.277 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: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -63.837641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.837641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.837641 (E_RNA) where: Base-Base interactions energy: -28.970 where: short stacking energy: -28.970 Base-Backbone interact. energy: -0.021 local terms energy: -34.846899 where: bonds (distance) C4'-P energy: -5.757 bonds (distance) P-C4' energy: -8.499 flat angles C4'-P-C4' energy: -6.336 flat angles P-C4'-P energy: -5.357 tors. eta vs tors. theta energy: -8.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -56.381449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.381449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.381449 (E_RNA) where: Base-Base interactions energy: -18.128 where: short stacking energy: -18.128 Base-Backbone interact. energy: -0.007 local terms energy: -38.245695 where: bonds (distance) C4'-P energy: -8.268 bonds (distance) P-C4' energy: -10.000 flat angles C4'-P-C4' energy: -8.113 flat angles P-C4'-P energy: -7.649 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: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -70.143888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.143888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.143888 (E_RNA) where: Base-Base interactions energy: -30.522 where: short stacking energy: -29.083 Base-Backbone interact. energy: -0.259 local terms energy: -39.362188 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -7.696 flat angles C4'-P-C4' energy: -8.912 flat angles P-C4'-P energy: -6.443 tors. eta vs tors. theta energy: -7.111 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: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -52.414929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.414929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.414929 (E_RNA) where: Base-Base interactions energy: -15.166 where: short stacking energy: -15.000 Base-Backbone interact. energy: -0.033 local terms energy: -37.215355 where: bonds (distance) C4'-P energy: -8.153 bonds (distance) P-C4' energy: -10.064 flat angles C4'-P-C4' energy: -9.395 flat angles P-C4'-P energy: -4.293 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: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -48.372781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.372781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.372781 (E_RNA) where: Base-Base interactions energy: -14.098 where: short stacking energy: -14.098 Base-Backbone interact. energy: -0.039 local terms energy: -34.235144 where: bonds (distance) C4'-P energy: -9.245 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -8.790 flat angles P-C4'-P energy: -5.714 tors. eta vs tors. theta energy: -0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -96.977543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.977543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.977543 (E_RNA) where: Base-Base interactions energy: -65.770 where: short stacking energy: -21.884 Base-Backbone interact. energy: -0.367 local terms energy: -30.841185 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -6.480 flat angles C4'-P-C4' energy: -5.534 flat angles P-C4'-P energy: -4.739 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: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -67.220754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.220754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.220754 (E_RNA) where: Base-Base interactions energy: -31.684 where: short stacking energy: -31.684 Base-Backbone interact. energy: -0.005 local terms energy: -35.531705 where: bonds (distance) C4'-P energy: -8.385 bonds (distance) P-C4' energy: -8.650 flat angles C4'-P-C4' energy: -9.231 flat angles P-C4'-P energy: -4.990 tors. eta vs tors. theta energy: -4.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -87.859891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.859891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.859891 (E_RNA) where: Base-Base interactions energy: -49.434 where: short stacking energy: -27.289 Base-Backbone interact. energy: -0.043 local terms energy: -38.382983 where: bonds (distance) C4'-P energy: -7.726 bonds (distance) P-C4' energy: -7.647 flat angles C4'-P-C4' energy: -8.823 flat angles P-C4'-P energy: -5.746 tors. eta vs tors. theta energy: -8.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -66.867527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.867527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.867527 (E_RNA) where: Base-Base interactions energy: -35.417 where: short stacking energy: -21.690 Base-Backbone interact. energy: -0.066 local terms energy: -31.384711 where: bonds (distance) C4'-P energy: -6.655 bonds (distance) P-C4' energy: -7.512 flat angles C4'-P-C4' energy: -8.623 flat angles P-C4'-P energy: -3.339 tors. eta vs tors. theta energy: -5.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -60.540162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.540162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.540162 (E_RNA) where: Base-Base interactions energy: -27.367 where: short stacking energy: -27.367 Base-Backbone interact. energy: -0.000 local terms energy: -33.172194 where: bonds (distance) C4'-P energy: -9.776 bonds (distance) P-C4' energy: -4.608 flat angles C4'-P-C4' energy: -7.374 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -4.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -59.220363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.220363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.220363 (E_RNA) where: Base-Base interactions energy: -28.023 where: short stacking energy: -21.359 Base-Backbone interact. energy: -0.010 local terms energy: -31.187451 where: bonds (distance) C4'-P energy: -6.186 bonds (distance) P-C4' energy: -9.693 flat angles C4'-P-C4' energy: -4.816 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -3.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -57.638188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.638188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.638188 (E_RNA) where: Base-Base interactions energy: -20.548 where: short stacking energy: -20.548 Base-Backbone interact. energy: -0.021 local terms energy: -37.069172 where: bonds (distance) C4'-P energy: -6.257 bonds (distance) P-C4' energy: -10.098 flat angles C4'-P-C4' energy: -9.333 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -4.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -60.133690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.133690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.133690 (E_RNA) where: Base-Base interactions energy: -23.148 where: short stacking energy: -23.148 Base-Backbone interact. energy: -0.002 local terms energy: -36.983449 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -4.386 flat angles C4'-P-C4' energy: -7.965 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -7.263 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: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -48.780470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.780470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.780470 (E_RNA) where: Base-Base interactions energy: -19.724 where: short stacking energy: -17.093 Base-Backbone interact. energy: -0.006 local terms energy: -29.050502 where: bonds (distance) C4'-P energy: -6.662 bonds (distance) P-C4' energy: -9.035 flat angles C4'-P-C4' energy: -8.997 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: 1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -49.513293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.513293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.513293 (E_RNA) where: Base-Base interactions energy: -20.823 where: short stacking energy: -20.823 Base-Backbone interact. energy: -0.153 local terms energy: -28.537433 where: bonds (distance) C4'-P energy: -7.208 bonds (distance) P-C4' energy: -5.766 flat angles C4'-P-C4' energy: -11.247 flat angles P-C4'-P energy: -3.592 tors. eta vs tors. theta energy: -0.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -97.566325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.566325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.566325 (E_RNA) where: Base-Base interactions energy: -60.101 where: short stacking energy: -23.430 Base-Backbone interact. energy: -0.363 local terms energy: -37.102233 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -10.293 flat angles C4'-P-C4' energy: -10.181 flat angles P-C4'-P energy: -4.055 tors. eta vs tors. theta energy: -2.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -104.613680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.613680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.613680 (E_RNA) where: Base-Base interactions energy: -59.234 where: short stacking energy: -32.967 Base-Backbone interact. energy: -1.334 local terms energy: -44.044774 where: bonds (distance) C4'-P energy: -9.399 bonds (distance) P-C4' energy: -9.312 flat angles C4'-P-C4' energy: -10.833 flat angles P-C4'-P energy: -2.908 tors. eta vs tors. theta energy: -11.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -88.335349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.335349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.335349 (E_RNA) where: Base-Base interactions energy: -55.293 where: short stacking energy: -27.261 Base-Backbone interact. energy: -0.456 local terms energy: -32.586422 where: bonds (distance) C4'-P energy: -8.323 bonds (distance) P-C4' energy: -8.150 flat angles C4'-P-C4' energy: -7.509 flat angles P-C4'-P energy: -2.858 tors. eta vs tors. theta energy: -5.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -66.197255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.197255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.197255 (E_RNA) where: Base-Base interactions energy: -29.132 where: short stacking energy: -29.132 Base-Backbone interact. energy: -0.001 local terms energy: -37.063857 where: bonds (distance) C4'-P energy: -9.787 bonds (distance) P-C4' energy: -7.410 flat angles C4'-P-C4' energy: -8.289 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: -4.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -64.013226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.013226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.013226 (E_RNA) where: Base-Base interactions energy: -28.909 where: short stacking energy: -26.790 Base-Backbone interact. energy: -0.007 local terms energy: -35.097455 where: bonds (distance) C4'-P energy: -7.345 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -7.816 flat angles P-C4'-P energy: -5.163 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: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -52.755474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.755474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.755474 (E_RNA) where: Base-Base interactions energy: -21.246 where: short stacking energy: -12.148 Base-Backbone interact. energy: -0.062 local terms energy: -31.447842 where: bonds (distance) C4'-P energy: -8.798 bonds (distance) P-C4' energy: -9.034 flat angles C4'-P-C4' energy: -8.096 flat angles P-C4'-P energy: -5.760 tors. eta vs tors. theta energy: 0.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -56.691877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.691877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.691877 (E_RNA) where: Base-Base interactions energy: -28.998 where: short stacking energy: -19.505 Base-Backbone interact. energy: -0.041 local terms energy: -27.652529 where: bonds (distance) C4'-P energy: -5.351 bonds (distance) P-C4' energy: -5.818 flat angles C4'-P-C4' energy: -6.683 flat angles P-C4'-P energy: -5.798 tors. eta vs tors. theta energy: -4.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -58.073073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.073073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.073073 (E_RNA) where: Base-Base interactions energy: -20.331 where: short stacking energy: -20.331 Base-Backbone interact. energy: -0.009 local terms energy: -37.733188 where: bonds (distance) C4'-P energy: -8.129 bonds (distance) P-C4' energy: -10.690 flat angles C4'-P-C4' energy: -8.739 flat angles P-C4'-P energy: -3.617 tors. eta vs tors. theta energy: -6.557 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: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -44.193075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.193075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.193075 (E_RNA) where: Base-Base interactions energy: -13.693 where: short stacking energy: -13.281 Base-Backbone interact. energy: -0.308 local terms energy: -30.192632 where: bonds (distance) C4'-P energy: -7.080 bonds (distance) P-C4' energy: -10.218 flat angles C4'-P-C4' energy: -6.406 flat angles P-C4'-P energy: -6.578 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: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -53.520961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.520961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.520961 (E_RNA) where: Base-Base interactions energy: -20.937 where: short stacking energy: -20.937 Base-Backbone interact. energy: -0.041 local terms energy: -32.543511 where: bonds (distance) C4'-P energy: -5.698 bonds (distance) P-C4' energy: -9.101 flat angles C4'-P-C4' energy: -6.731 flat angles P-C4'-P energy: -4.615 tors. eta vs tors. theta energy: -6.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -101.519443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.519443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.519443 (E_RNA) where: Base-Base interactions energy: -60.019 where: short stacking energy: -28.995 Base-Backbone interact. energy: -0.549 local terms energy: -40.951511 where: bonds (distance) C4'-P energy: -9.883 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -7.985 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: -6.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -94.272873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.272873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.272873 (E_RNA) where: Base-Base interactions energy: -57.180 where: short stacking energy: -25.861 Base-Backbone interact. energy: -0.151 local terms energy: -36.941830 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -9.610 flat angles C4'-P-C4' energy: -9.200 flat angles P-C4'-P energy: -5.193 tors. eta vs tors. theta energy: -4.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -91.550747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.550747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.550747 (E_RNA) where: Base-Base interactions energy: -56.585 where: short stacking energy: -33.941 Base-Backbone interact. energy: -0.018 local terms energy: -34.947811 where: bonds (distance) C4'-P energy: -7.308 bonds (distance) P-C4' energy: -10.296 flat angles C4'-P-C4' energy: -4.340 flat angles P-C4'-P energy: -4.963 tors. eta vs tors. theta energy: -8.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -66.425361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.425361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.425361 (E_RNA) where: Base-Base interactions energy: -31.556 where: short stacking energy: -24.365 Base-Backbone interact. energy: -0.002 local terms energy: -34.867587 where: bonds (distance) C4'-P energy: -6.815 bonds (distance) P-C4' energy: -8.117 flat angles C4'-P-C4' energy: -8.923 flat angles P-C4'-P energy: -5.374 tors. eta vs tors. theta energy: -5.639 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: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -65.542932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.542932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.542932 (E_RNA) where: Base-Base interactions energy: -28.214 where: short stacking energy: -28.214 Base-Backbone interact. energy: 0.701 local terms energy: -38.030221 where: bonds (distance) C4'-P energy: -8.268 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -6.079 flat angles P-C4'-P energy: -6.176 tors. eta vs tors. theta energy: -6.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -57.954490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.954490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.954490 (E_RNA) where: Base-Base interactions energy: -21.703 where: short stacking energy: -21.492 Base-Backbone interact. energy: -0.448 local terms energy: -35.803197 where: bonds (distance) C4'-P energy: -5.426 bonds (distance) P-C4' energy: -8.895 flat angles C4'-P-C4' energy: -11.082 flat angles P-C4'-P energy: -5.948 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: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -55.231729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.231729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.231729 (E_RNA) where: Base-Base interactions energy: -22.143 where: short stacking energy: -18.868 Base-Backbone interact. energy: -0.000 local terms energy: -33.088703 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -7.204 flat angles P-C4'-P energy: -2.692 tors. eta vs tors. theta energy: -5.311 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: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -55.684596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.684596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.684596 (E_RNA) where: Base-Base interactions energy: -20.860 where: short stacking energy: -20.860 Base-Backbone interact. energy: -0.058 local terms energy: -34.766594 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -6.813 flat angles P-C4'-P energy: -4.497 tors. eta vs tors. theta energy: -2.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -51.813804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.813804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.813804 (E_RNA) where: Base-Base interactions energy: -19.057 where: short stacking energy: -19.057 Base-Backbone interact. energy: -0.008 local terms energy: -32.748652 where: bonds (distance) C4'-P energy: -9.646 bonds (distance) P-C4' energy: -7.287 flat angles C4'-P-C4' energy: -6.203 flat angles P-C4'-P energy: -4.922 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: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -57.987157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.987157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.987157 (E_RNA) where: Base-Base interactions energy: -23.309 where: short stacking energy: -23.309 Base-Backbone interact. energy: -0.066 local terms energy: -34.612032 where: bonds (distance) C4'-P energy: -9.245 bonds (distance) P-C4' energy: -9.591 flat angles C4'-P-C4' energy: -7.632 flat angles P-C4'-P energy: -2.748 tors. eta vs tors. theta energy: -5.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -108.470367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.470367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.470367 (E_RNA) where: Base-Base interactions energy: -68.943 where: short stacking energy: -28.284 Base-Backbone interact. energy: -0.044 local terms energy: -39.483390 where: bonds (distance) C4'-P energy: -8.115 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -8.296 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -4.726 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: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -102.435612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.435612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.435612 (E_RNA) where: Base-Base interactions energy: -64.765 where: short stacking energy: -26.473 Base-Backbone interact. energy: 0.423 local terms energy: -38.093396 where: bonds (distance) C4'-P energy: -8.438 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -7.086 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -4.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -65.969372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.969372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.969372 (E_RNA) where: Base-Base interactions energy: -28.354 where: short stacking energy: -25.507 Base-Backbone interact. energy: -1.383 local terms energy: -36.232703 where: bonds (distance) C4'-P energy: -8.612 bonds (distance) P-C4' energy: -8.466 flat angles C4'-P-C4' energy: -10.076 flat angles P-C4'-P energy: -2.357 tors. eta vs tors. theta energy: -6.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -70.216484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.216484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.216484 (E_RNA) where: Base-Base interactions energy: -30.400 where: short stacking energy: -28.415 Base-Backbone interact. energy: -0.013 local terms energy: -39.803607 where: bonds (distance) C4'-P energy: -9.403 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -9.162 flat angles P-C4'-P energy: -5.326 tors. eta vs tors. theta energy: -5.300 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: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -59.727421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.727421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.727421 (E_RNA) where: Base-Base interactions energy: -24.753 where: short stacking energy: -23.618 Base-Backbone interact. energy: -0.005 local terms energy: -34.968617 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -8.312 flat angles C4'-P-C4' energy: -8.557 flat angles P-C4'-P energy: -4.969 tors. eta vs tors. theta energy: -3.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -57.485381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.485381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.485381 (E_RNA) where: Base-Base interactions energy: -23.391 where: short stacking energy: -23.391 Base-Backbone interact. energy: -0.002 local terms energy: -34.091712 where: bonds (distance) C4'-P energy: -8.152 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -7.906 flat angles P-C4'-P energy: -5.467 tors. eta vs tors. theta energy: -1.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -61.150681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.150681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.150681 (E_RNA) where: Base-Base interactions energy: -26.117 where: short stacking energy: -25.551 Base-Backbone interact. energy: -0.000 local terms energy: -35.033525 where: bonds (distance) C4'-P energy: -7.515 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -6.769 flat angles P-C4'-P energy: -2.999 tors. eta vs tors. theta energy: -6.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -48.056822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.056822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.056822 (E_RNA) where: Base-Base interactions energy: -21.731 where: short stacking energy: -8.941 Base-Backbone interact. energy: -0.024 local terms energy: -26.301791 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -2.890 flat angles P-C4'-P energy: -3.726 tors. eta vs tors. theta energy: -1.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -48.468955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.468955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.468955 (E_RNA) where: Base-Base interactions energy: -20.774 where: short stacking energy: -13.766 Base-Backbone interact. energy: -0.053 local terms energy: -27.641721 where: bonds (distance) C4'-P energy: -6.886 bonds (distance) P-C4' energy: -9.367 flat angles C4'-P-C4' energy: -7.664 flat angles P-C4'-P energy: -1.616 tors. eta vs tors. theta energy: -2.110 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: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -47.399618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.399618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.399618 (E_RNA) where: Base-Base interactions energy: -18.759 where: short stacking energy: -18.393 Base-Backbone interact. energy: -0.208 local terms energy: -28.432497 where: bonds (distance) C4'-P energy: -6.883 bonds (distance) P-C4' energy: -10.180 flat angles C4'-P-C4' energy: -3.177 flat angles P-C4'-P energy: -6.319 tors. eta vs tors. theta energy: -1.874 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: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -108.373371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.373371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.373371 (E_RNA) where: Base-Base interactions energy: -71.292 where: short stacking energy: -25.755 Base-Backbone interact. energy: -0.037 local terms energy: -37.045056 where: bonds (distance) C4'-P energy: -8.206 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -6.846 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -3.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -93.231635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.231635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.231635 (E_RNA) where: Base-Base interactions energy: -53.159 where: short stacking energy: -25.438 Base-Backbone interact. energy: -0.025 local terms energy: -40.047184 where: bonds (distance) C4'-P energy: -9.226 bonds (distance) P-C4' energy: -10.035 flat angles C4'-P-C4' energy: -9.634 flat angles P-C4'-P energy: -3.851 tors. eta vs tors. theta energy: -7.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -67.028803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.028803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.028803 (E_RNA) where: Base-Base interactions energy: -33.450 where: short stacking energy: -20.406 Base-Backbone interact. energy: -0.077 local terms energy: -33.502058 where: bonds (distance) C4'-P energy: -10.314 bonds (distance) P-C4' energy: -8.837 flat angles C4'-P-C4' energy: -9.862 flat angles P-C4'-P energy: -3.385 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: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -65.437168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.437168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.437168 (E_RNA) where: Base-Base interactions energy: -30.561 where: short stacking energy: -29.394 Base-Backbone interact. energy: -0.010 local terms energy: -34.865943 where: bonds (distance) C4'-P energy: -9.055 bonds (distance) P-C4' energy: -9.732 flat angles C4'-P-C4' energy: -8.209 flat angles P-C4'-P energy: -3.752 tors. eta vs tors. theta energy: -4.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -60.001914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.001914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.001914 (E_RNA) where: Base-Base interactions energy: -20.835 where: short stacking energy: -18.614 Base-Backbone interact. energy: -0.004 local terms energy: -39.162142 where: bonds (distance) C4'-P energy: -8.737 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -3.132 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -9.329 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: 312 Temperature: 1.150000 Total energy: -59.063438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.063438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.063438 (E_RNA) where: Base-Base interactions energy: -24.573 where: short stacking energy: -24.573 Base-Backbone interact. energy: -0.025 local terms energy: -34.465278 where: bonds (distance) C4'-P energy: -8.285 bonds (distance) P-C4' energy: -4.488 flat angles C4'-P-C4' energy: -6.706 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -6.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -54.449077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.449077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.449077 (E_RNA) where: Base-Base interactions energy: -16.043 where: short stacking energy: -16.043 Base-Backbone interact. energy: -0.024 local terms energy: -38.381406 where: bonds (distance) C4'-P energy: -8.392 bonds (distance) P-C4' energy: -11.374 flat angles C4'-P-C4' energy: -9.728 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: -3.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -52.121215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.121215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.121215 (E_RNA) where: Base-Base interactions energy: -24.831 where: short stacking energy: -13.917 Base-Backbone interact. energy: 0.633 local terms energy: -27.923106 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -10.398 flat angles C4'-P-C4' energy: -4.389 flat angles P-C4'-P energy: -5.437 tors. eta vs tors. theta energy: 1.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -49.327279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.327279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.327279 (E_RNA) where: Base-Base interactions energy: -23.620 where: short stacking energy: -20.339 Base-Backbone interact. energy: -0.071 local terms energy: -25.635624 where: bonds (distance) C4'-P energy: -6.476 bonds (distance) P-C4' energy: -4.386 flat angles C4'-P-C4' energy: -8.329 flat angles P-C4'-P energy: -5.379 tors. eta vs tors. theta energy: -1.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -45.693960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.693960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.693960 (E_RNA) where: Base-Base interactions energy: -15.507 where: short stacking energy: -10.980 Base-Backbone interact. energy: -0.018 local terms energy: -30.168587 where: bonds (distance) C4'-P energy: -5.064 bonds (distance) P-C4' energy: -9.039 flat angles C4'-P-C4' energy: -9.645 flat angles P-C4'-P energy: -6.174 tors. eta vs tors. theta energy: -0.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -103.492859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.492859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.492859 (E_RNA) where: Base-Base interactions energy: -67.428 where: short stacking energy: -21.908 Base-Backbone interact. energy: -0.563 local terms energy: -35.502352 where: bonds (distance) C4'-P energy: -9.005 bonds (distance) P-C4' energy: -11.339 flat angles C4'-P-C4' energy: -6.227 flat angles P-C4'-P energy: -6.664 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: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -97.106350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.106350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.106350 (E_RNA) where: Base-Base interactions energy: -55.483 where: short stacking energy: -23.381 Base-Backbone interact. energy: -0.073 local terms energy: -41.550478 where: bonds (distance) C4'-P energy: -10.069 bonds (distance) P-C4' energy: -7.491 flat angles C4'-P-C4' energy: -9.890 flat angles P-C4'-P energy: -4.933 tors. eta vs tors. theta energy: -9.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -64.143087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.143087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.143087 (E_RNA) where: Base-Base interactions energy: -25.727 where: short stacking energy: -25.727 Base-Backbone interact. energy: -0.000 local terms energy: -38.415219 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -8.260 flat angles P-C4'-P energy: -3.772 tors. eta vs tors. theta energy: -6.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -79.520238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.520238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.520238 (E_RNA) where: Base-Base interactions energy: -45.402 where: short stacking energy: -30.558 Base-Backbone interact. energy: -0.001 local terms energy: -34.117872 where: bonds (distance) C4'-P energy: -8.385 bonds (distance) P-C4' energy: -9.548 flat angles C4'-P-C4' energy: -8.483 flat angles P-C4'-P energy: -2.041 tors. eta vs tors. theta energy: -5.660 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: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -65.087266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.087266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.087266 (E_RNA) where: Base-Base interactions energy: -26.957 where: short stacking energy: -26.957 Base-Backbone interact. energy: 0.858 local terms energy: -38.988373 where: bonds (distance) C4'-P energy: -4.816 bonds (distance) P-C4' energy: -10.084 flat angles C4'-P-C4' energy: -10.553 flat angles P-C4'-P energy: -5.262 tors. eta vs tors. theta energy: -8.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -59.312484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.312484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.312484 (E_RNA) where: Base-Base interactions energy: -19.310 where: short stacking energy: -19.310 Base-Backbone interact. energy: -0.005 local terms energy: -39.997118 where: bonds (distance) C4'-P energy: -10.463 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -8.704 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -4.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -52.657038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.657038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.657038 (E_RNA) where: Base-Base interactions energy: -19.073 where: short stacking energy: -18.236 Base-Backbone interact. energy: -1.192 local terms energy: -32.391631 where: bonds (distance) C4'-P energy: -9.609 bonds (distance) P-C4' energy: -7.837 flat angles C4'-P-C4' energy: -7.905 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: -1.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -60.341983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.341983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.341983 (E_RNA) where: Base-Base interactions energy: -30.633 where: short stacking energy: -9.162 Base-Backbone interact. energy: -0.029 local terms energy: -29.679683 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -8.133 flat angles C4'-P-C4' energy: -4.702 flat angles P-C4'-P energy: -6.346 tors. eta vs tors. theta energy: -0.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -51.154758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.154758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.154758 (E_RNA) where: Base-Base interactions energy: -21.531 where: short stacking energy: -16.457 Base-Backbone interact. energy: -0.648 local terms energy: -28.975252 where: bonds (distance) C4'-P energy: -8.989 bonds (distance) P-C4' energy: -3.405 flat angles C4'-P-C4' energy: -8.504 flat angles P-C4'-P energy: -5.929 tors. eta vs tors. theta energy: -2.147 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: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -54.450590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.450590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.450590 (E_RNA) where: Base-Base interactions energy: -18.615 where: short stacking energy: -18.615 Base-Backbone interact. energy: -0.001 local terms energy: -35.834747 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -8.439 flat angles C4'-P-C4' energy: -8.401 flat angles P-C4'-P energy: -4.582 tors. eta vs tors. theta energy: -4.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -102.016213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.016213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.016213 (E_RNA) where: Base-Base interactions energy: -59.234 where: short stacking energy: -30.826 Base-Backbone interact. energy: -0.006 local terms energy: -42.775450 where: bonds (distance) C4'-P energy: -7.408 bonds (distance) P-C4' energy: -11.349 flat angles C4'-P-C4' energy: -8.582 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: -8.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -110.275044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.275044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.275044 (E_RNA) where: Base-Base interactions energy: -75.152 where: short stacking energy: -27.645 Base-Backbone interact. energy: -0.325 local terms energy: -34.798610 where: bonds (distance) C4'-P energy: -8.310 bonds (distance) P-C4' energy: -8.069 flat angles C4'-P-C4' energy: -7.712 flat angles P-C4'-P energy: -7.336 tors. eta vs tors. theta energy: -3.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -82.548204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.548204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.548204 (E_RNA) where: Base-Base interactions energy: -46.361 where: short stacking energy: -26.042 Base-Backbone interact. energy: -0.000 local terms energy: -36.186569 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -7.544 flat angles C4'-P-C4' energy: -7.379 flat angles P-C4'-P energy: -4.316 tors. eta vs tors. theta energy: -7.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -64.413083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.413083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.413083 (E_RNA) where: Base-Base interactions energy: -28.570 where: short stacking energy: -25.289 Base-Backbone interact. energy: -0.060 local terms energy: -35.782874 where: bonds (distance) C4'-P energy: -8.199 bonds (distance) P-C4' energy: -10.436 flat angles C4'-P-C4' energy: -9.715 flat angles P-C4'-P energy: -6.083 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: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -64.796994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.796994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.796994 (E_RNA) where: Base-Base interactions energy: -28.316 where: short stacking energy: -28.316 Base-Backbone interact. energy: -0.005 local terms energy: -36.475854 where: bonds (distance) C4'-P energy: -8.872 bonds (distance) P-C4' energy: -6.857 flat angles C4'-P-C4' energy: -8.292 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -5.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -65.146539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.146539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.146539 (E_RNA) where: Base-Base interactions energy: -28.019 where: short stacking energy: -27.520 Base-Backbone interact. energy: -0.010 local terms energy: -37.117617 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -7.215 flat angles C4'-P-C4' energy: -5.708 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: -7.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -56.297134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.297134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.297134 (E_RNA) where: Base-Base interactions energy: -23.157 where: short stacking energy: -22.607 Base-Backbone interact. energy: -0.009 local terms energy: -33.131642 where: bonds (distance) C4'-P energy: -7.018 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -8.633 flat angles P-C4'-P energy: -3.701 tors. eta vs tors. theta energy: -3.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -65.776328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.776328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.776328 (E_RNA) where: Base-Base interactions energy: -37.143 where: short stacking energy: -13.882 Base-Backbone interact. energy: -0.732 local terms energy: -27.900685 where: bonds (distance) C4'-P energy: -7.026 bonds (distance) P-C4' energy: -5.911 flat angles C4'-P-C4' energy: -7.955 flat angles P-C4'-P energy: -4.867 tors. eta vs tors. theta energy: -2.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -69.850997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.850997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.850997 (E_RNA) where: Base-Base interactions energy: -41.717 where: short stacking energy: -17.241 Base-Backbone interact. energy: -0.004 local terms energy: -28.129623 where: bonds (distance) C4'-P energy: -7.793 bonds (distance) P-C4' energy: -7.088 flat angles C4'-P-C4' energy: -5.388 flat angles P-C4'-P energy: -4.921 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: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -48.010186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.010186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.010186 (E_RNA) where: Base-Base interactions energy: -16.628 where: short stacking energy: -13.704 Base-Backbone interact. energy: -0.028 local terms energy: -31.354526 where: bonds (distance) C4'-P energy: -7.453 bonds (distance) P-C4' energy: -6.086 flat angles C4'-P-C4' energy: -9.144 flat angles P-C4'-P energy: -6.628 tors. eta vs tors. theta energy: -2.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -108.133637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.133637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.133637 (E_RNA) where: Base-Base interactions energy: -64.278 where: short stacking energy: -30.680 Base-Backbone interact. energy: -0.001 local terms energy: -43.854006 where: bonds (distance) C4'-P energy: -8.794 bonds (distance) P-C4' energy: -9.528 flat angles C4'-P-C4' energy: -10.461 flat angles P-C4'-P energy: -4.715 tors. eta vs tors. theta energy: -10.356 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: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -97.682354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.682354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.682354 (E_RNA) where: Base-Base interactions energy: -58.420 where: short stacking energy: -30.590 Base-Backbone interact. energy: -0.065 local terms energy: -39.197323 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -10.652 flat angles C4'-P-C4' energy: -6.334 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -5.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -102.855774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.855774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.855774 (E_RNA) where: Base-Base interactions energy: -72.964 where: short stacking energy: -27.460 Base-Backbone interact. energy: -0.077 local terms energy: -29.814858 where: bonds (distance) C4'-P energy: -9.325 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -2.560 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -2.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -59.486591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.486591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.486591 (E_RNA) where: Base-Base interactions energy: -27.340 where: short stacking energy: -27.340 Base-Backbone interact. energy: -0.016 local terms energy: -32.130656 where: bonds (distance) C4'-P energy: -7.788 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -8.251 flat angles P-C4'-P energy: -3.190 tors. eta vs tors. theta energy: -4.054 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: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -55.963608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.963608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.963608 (E_RNA) where: Base-Base interactions energy: -20.190 where: short stacking energy: -15.645 Base-Backbone interact. energy: -0.025 local terms energy: -35.748181 where: bonds (distance) C4'-P energy: -6.774 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -9.369 flat angles P-C4'-P energy: -5.410 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: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -52.933986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.933986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.933986 (E_RNA) where: Base-Base interactions energy: -21.753 where: short stacking energy: -21.753 Base-Backbone interact. energy: -0.011 local terms energy: -31.169269 where: bonds (distance) C4'-P energy: -7.273 bonds (distance) P-C4' energy: -4.629 flat angles C4'-P-C4' energy: -9.265 flat angles P-C4'-P energy: -4.799 tors. eta vs tors. theta energy: -5.203 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: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -54.819835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.819835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.819835 (E_RNA) where: Base-Base interactions energy: -19.946 where: short stacking energy: -19.946 Base-Backbone interact. energy: -0.009 local terms energy: -34.864876 where: bonds (distance) C4'-P energy: -8.525 bonds (distance) P-C4' energy: -9.591 flat angles C4'-P-C4' energy: -9.427 flat angles P-C4'-P energy: -5.321 tors. eta vs tors. theta energy: -2.001 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: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -60.638051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.638051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.638051 (E_RNA) where: Base-Base interactions energy: -31.180 where: short stacking energy: -20.881 Base-Backbone interact. energy: -0.616 local terms energy: -28.842260 where: bonds (distance) C4'-P energy: -9.735 bonds (distance) P-C4' energy: -7.085 flat angles C4'-P-C4' energy: -6.098 flat angles P-C4'-P energy: -3.340 tors. eta vs tors. theta energy: -2.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -46.454894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.454894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.454894 (E_RNA) where: Base-Base interactions energy: -17.813 where: short stacking energy: -11.360 Base-Backbone interact. energy: -0.045 local terms energy: -28.596438 where: bonds (distance) C4'-P energy: -7.346 bonds (distance) P-C4' energy: -9.922 flat angles C4'-P-C4' energy: -4.784 flat angles P-C4'-P energy: -4.131 tors. eta vs tors. theta energy: -2.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -51.559570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.559570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.559570 (E_RNA) where: Base-Base interactions energy: -23.623 where: short stacking energy: -9.939 Base-Backbone interact. energy: -0.432 local terms energy: -27.505009 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -3.249 flat angles C4'-P-C4' energy: -8.136 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -0.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -103.829613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.829613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.829613 (E_RNA) where: Base-Base interactions energy: -63.520 where: short stacking energy: -31.733 Base-Backbone interact. energy: -0.004 local terms energy: -40.305361 where: bonds (distance) C4'-P energy: -8.658 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -6.002 flat angles P-C4'-P energy: -4.849 tors. eta vs tors. theta energy: -11.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -99.742595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.742595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.742595 (E_RNA) where: Base-Base interactions energy: -59.232 where: short stacking energy: -30.368 Base-Backbone interact. energy: -0.017 local terms energy: -40.493883 where: bonds (distance) C4'-P energy: -7.506 bonds (distance) P-C4' energy: -9.151 flat angles C4'-P-C4' energy: -10.162 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -5.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -81.274789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.274789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.274789 (E_RNA) where: Base-Base interactions energy: -43.480 where: short stacking energy: -29.540 Base-Backbone interact. energy: -0.002 local terms energy: -37.792356 where: bonds (distance) C4'-P energy: -9.221 bonds (distance) P-C4' energy: -10.230 flat angles C4'-P-C4' energy: -6.134 flat angles P-C4'-P energy: -6.389 tors. eta vs tors. theta energy: -5.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -71.311076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.311076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.311076 (E_RNA) where: Base-Base interactions energy: -35.107 where: short stacking energy: -31.459 Base-Backbone interact. energy: -0.010 local terms energy: -36.194375 where: bonds (distance) C4'-P energy: -8.118 bonds (distance) P-C4' energy: -6.050 flat angles C4'-P-C4' energy: -7.811 flat angles P-C4'-P energy: -6.279 tors. eta vs tors. theta energy: -7.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -53.780746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.780746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.780746 (E_RNA) where: Base-Base interactions energy: -15.375 where: short stacking energy: -14.361 Base-Backbone interact. energy: -0.115 local terms energy: -38.291198 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -7.184 flat angles C4'-P-C4' energy: -10.231 flat angles P-C4'-P energy: -6.047 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: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -62.394360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.394360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.394360 (E_RNA) where: Base-Base interactions energy: -27.361 where: short stacking energy: -21.521 Base-Backbone interact. energy: -0.153 local terms energy: -34.880560 where: bonds (distance) C4'-P energy: -7.213 bonds (distance) P-C4' energy: -8.153 flat angles C4'-P-C4' energy: -8.819 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -2.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -51.161208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.161208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.161208 (E_RNA) where: Base-Base interactions energy: -21.701 where: short stacking energy: -14.001 Base-Backbone interact. energy: -0.028 local terms energy: -29.431667 where: bonds (distance) C4'-P energy: -9.030 bonds (distance) P-C4' energy: -8.483 flat angles C4'-P-C4' energy: -8.228 flat angles P-C4'-P energy: -4.579 tors. eta vs tors. theta energy: 0.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -56.970300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.970300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.970300 (E_RNA) where: Base-Base interactions energy: -24.668 where: short stacking energy: -19.949 Base-Backbone interact. energy: -0.112 local terms energy: -32.190900 where: bonds (distance) C4'-P energy: -7.880 bonds (distance) P-C4' energy: -8.850 flat angles C4'-P-C4' energy: -4.805 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -2.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -47.651396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.651396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.651396 (E_RNA) where: Base-Base interactions energy: -22.041 where: short stacking energy: -22.041 Base-Backbone interact. energy: -0.102 local terms energy: -25.508026 where: bonds (distance) C4'-P energy: -7.478 bonds (distance) P-C4' energy: -5.219 flat angles C4'-P-C4' energy: -8.440 flat angles P-C4'-P energy: -0.660 tors. eta vs tors. theta energy: -3.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -48.802037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.802037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.802037 (E_RNA) where: Base-Base interactions energy: -18.096 where: short stacking energy: -17.186 Base-Backbone interact. energy: -0.001 local terms energy: -30.705040 where: bonds (distance) C4'-P energy: -5.288 bonds (distance) P-C4' energy: -4.733 flat angles C4'-P-C4' energy: -8.558 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -4.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -105.177200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.177200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.177200 (E_RNA) where: Base-Base interactions energy: -63.530 where: short stacking energy: -33.811 Base-Backbone interact. energy: -0.041 local terms energy: -41.606542 where: bonds (distance) C4'-P energy: -8.268 bonds (distance) P-C4' energy: -9.799 flat angles C4'-P-C4' energy: -8.800 flat angles P-C4'-P energy: -6.377 tors. eta vs tors. theta energy: -8.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -101.182180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.182180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.182180 (E_RNA) where: Base-Base interactions energy: -58.837 where: short stacking energy: -30.717 Base-Backbone interact. energy: -0.019 local terms energy: -42.325989 where: bonds (distance) C4'-P energy: -7.390 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -9.776 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: -6.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -65.344846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.344846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.344846 (E_RNA) where: Base-Base interactions energy: -27.611 where: short stacking energy: -24.591 Base-Backbone interact. energy: -0.001 local terms energy: -37.733158 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -9.035 flat angles P-C4'-P energy: -4.358 tors. eta vs tors. theta energy: -4.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -59.853362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.853362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.853362 (E_RNA) where: Base-Base interactions energy: -28.031 where: short stacking energy: -20.894 Base-Backbone interact. energy: 0.297 local terms energy: -32.119478 where: bonds (distance) C4'-P energy: -9.353 bonds (distance) P-C4' energy: -9.601 flat angles C4'-P-C4' energy: -6.595 flat angles P-C4'-P energy: -1.447 tors. eta vs tors. theta energy: -5.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -55.392216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.392216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.392216 (E_RNA) where: Base-Base interactions energy: -22.694 where: short stacking energy: -18.786 Base-Backbone interact. energy: -0.165 local terms energy: -32.532670 where: bonds (distance) C4'-P energy: -10.401 bonds (distance) P-C4' energy: -4.598 flat angles C4'-P-C4' energy: -7.128 flat angles P-C4'-P energy: -6.299 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: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -59.833599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.833599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.833599 (E_RNA) where: Base-Base interactions energy: -19.252 where: short stacking energy: -14.313 Base-Backbone interact. energy: -0.211 local terms energy: -40.370878 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -10.000 flat angles C4'-P-C4' energy: -8.869 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -3.187 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: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -54.856133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.856133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.856133 (E_RNA) where: Base-Base interactions energy: -24.727 where: short stacking energy: -23.839 Base-Backbone interact. energy: -0.113 local terms energy: -30.015834 where: bonds (distance) C4'-P energy: -8.455 bonds (distance) P-C4' energy: -7.873 flat angles C4'-P-C4' energy: -7.409 flat angles P-C4'-P energy: -2.355 tors. eta vs tors. theta energy: -3.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -51.096138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.096138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.096138 (E_RNA) where: Base-Base interactions energy: -19.308 where: short stacking energy: -19.308 Base-Backbone interact. energy: -0.015 local terms energy: -31.772404 where: bonds (distance) C4'-P energy: -8.038 bonds (distance) P-C4' energy: -10.097 flat angles C4'-P-C4' energy: -7.409 flat angles P-C4'-P energy: -5.852 tors. eta vs tors. theta energy: -0.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -53.976036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.976036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.976036 (E_RNA) where: Base-Base interactions energy: -21.761 where: short stacking energy: -21.423 Base-Backbone interact. energy: -0.098 local terms energy: -32.117026 where: bonds (distance) C4'-P energy: -8.872 bonds (distance) P-C4' energy: -9.640 flat angles C4'-P-C4' energy: -6.950 flat angles P-C4'-P energy: -4.997 tors. eta vs tors. theta energy: -1.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -51.992601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.992601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.992601 (E_RNA) where: Base-Base interactions energy: -16.808 where: short stacking energy: -6.893 Base-Backbone interact. energy: -0.892 local terms energy: -34.293003 where: bonds (distance) C4'-P energy: -6.074 bonds (distance) P-C4' energy: -8.526 flat angles C4'-P-C4' energy: -8.942 flat angles P-C4'-P energy: -7.307 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: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -103.710591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.710591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.710591 (E_RNA) where: Base-Base interactions energy: -58.408 where: short stacking energy: -30.443 Base-Backbone interact. energy: 0.070 local terms energy: -45.372362 where: bonds (distance) C4'-P energy: -10.293 bonds (distance) P-C4' energy: -10.053 flat angles C4'-P-C4' energy: -7.631 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: -10.076 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: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -101.544811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.544811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.544811 (E_RNA) where: Base-Base interactions energy: -60.162 where: short stacking energy: -31.695 Base-Backbone interact. energy: -0.002 local terms energy: -41.381059 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -10.232 flat angles P-C4'-P energy: -3.312 tors. eta vs tors. theta energy: -6.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -67.607555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.607555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.607555 (E_RNA) where: Base-Base interactions energy: -28.731 where: short stacking energy: -23.675 Base-Backbone interact. energy: -0.006 local terms energy: -38.870379 where: bonds (distance) C4'-P energy: -9.068 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -7.206 flat angles P-C4'-P energy: -7.202 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: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -87.482477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.482477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.482477 (E_RNA) where: Base-Base interactions energy: -50.601 where: short stacking energy: -27.186 Base-Backbone interact. energy: -0.000 local terms energy: -36.880615 where: bonds (distance) C4'-P energy: -8.624 bonds (distance) P-C4' energy: -10.157 flat angles C4'-P-C4' energy: -5.295 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -4.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -69.661310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.661310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.661310 (E_RNA) where: Base-Base interactions energy: -33.284 where: short stacking energy: -23.240 Base-Backbone interact. energy: -0.109 local terms energy: -36.268720 where: bonds (distance) C4'-P energy: -8.782 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -6.808 flat angles P-C4'-P energy: -4.053 tors. eta vs tors. theta energy: -6.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -61.474132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.474132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.474132 (E_RNA) where: Base-Base interactions energy: -27.028 where: short stacking energy: -15.600 Base-Backbone interact. energy: -0.028 local terms energy: -34.417688 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -9.546 flat angles C4'-P-C4' energy: -6.075 flat angles P-C4'-P energy: -7.281 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: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -52.855631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.855631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.855631 (E_RNA) where: Base-Base interactions energy: -18.303 where: short stacking energy: -18.303 Base-Backbone interact. energy: -0.040 local terms energy: -34.512734 where: bonds (distance) C4'-P energy: -7.275 bonds (distance) P-C4' energy: -8.929 flat angles C4'-P-C4' energy: -7.723 flat angles P-C4'-P energy: -5.551 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: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -51.067951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.067951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.067951 (E_RNA) where: Base-Base interactions energy: -21.599 where: short stacking energy: -17.228 Base-Backbone interact. energy: -0.097 local terms energy: -29.371519 where: bonds (distance) C4'-P energy: -4.203 bonds (distance) P-C4' energy: -9.990 flat angles C4'-P-C4' energy: -6.167 flat angles P-C4'-P energy: -3.786 tors. eta vs tors. theta energy: -5.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -54.292844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.292844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.292844 (E_RNA) where: Base-Base interactions energy: -28.277 where: short stacking energy: -28.277 Base-Backbone interact. energy: 0.011 local terms energy: -26.026668 where: bonds (distance) C4'-P energy: -6.154 bonds (distance) P-C4' energy: -7.047 flat angles C4'-P-C4' energy: -4.123 flat angles P-C4'-P energy: -4.138 tors. eta vs tors. theta energy: -4.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -45.610395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.610395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.610395 (E_RNA) where: Base-Base interactions energy: -19.010 where: short stacking energy: -15.931 Base-Backbone interact. energy: -0.111 local terms energy: -26.488642 where: bonds (distance) C4'-P energy: -7.194 bonds (distance) P-C4' energy: -7.619 flat angles C4'-P-C4' energy: -8.124 flat angles P-C4'-P energy: -2.901 tors. eta vs tors. theta energy: -0.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -97.639711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.639711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.639711 (E_RNA) where: Base-Base interactions energy: -55.962 where: short stacking energy: -31.070 Base-Backbone interact. energy: 0.119 local terms energy: -41.797259 where: bonds (distance) C4'-P energy: -7.896 bonds (distance) P-C4' energy: -8.457 flat angles C4'-P-C4' energy: -11.290 flat angles P-C4'-P energy: -5.723 tors. eta vs tors. theta energy: -8.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -101.309868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.309868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.309868 (E_RNA) where: Base-Base interactions energy: -65.643 where: short stacking energy: -28.167 Base-Backbone interact. energy: -0.033 local terms energy: -35.633911 where: bonds (distance) C4'-P energy: -7.238 bonds (distance) P-C4' energy: -9.478 flat angles C4'-P-C4' energy: -6.879 flat angles P-C4'-P energy: -4.485 tors. eta vs tors. theta energy: -7.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -63.585975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.585975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.585975 (E_RNA) where: Base-Base interactions energy: -27.958 where: short stacking energy: -25.763 Base-Backbone interact. energy: -0.091 local terms energy: -35.537501 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -9.936 flat angles C4'-P-C4' energy: -7.805 flat angles P-C4'-P energy: -5.292 tors. eta vs tors. theta energy: -3.677 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: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -73.955493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.955493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.955493 (E_RNA) where: Base-Base interactions energy: -40.478 where: short stacking energy: -21.467 Base-Backbone interact. energy: -0.289 local terms energy: -33.188278 where: bonds (distance) C4'-P energy: -8.596 bonds (distance) P-C4' energy: -6.620 flat angles C4'-P-C4' energy: -7.009 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -3.209 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: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -94.550661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.550661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.550661 (E_RNA) where: Base-Base interactions energy: -61.972 where: short stacking energy: -21.891 Base-Backbone interact. energy: -0.014 local terms energy: -32.565271 where: bonds (distance) C4'-P energy: -10.285 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -5.655 flat angles P-C4'-P energy: -5.461 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: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -65.383792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.383792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.383792 (E_RNA) where: Base-Base interactions energy: -23.626 where: short stacking energy: -23.331 Base-Backbone interact. energy: -0.000 local terms energy: -41.757446 where: bonds (distance) C4'-P energy: -7.875 bonds (distance) P-C4' energy: -9.595 flat angles C4'-P-C4' energy: -9.797 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -7.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -56.986256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.986256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.986256 (E_RNA) where: Base-Base interactions energy: -20.970 where: short stacking energy: -21.003 Base-Backbone interact. energy: 1.094 local terms energy: -37.109921 where: bonds (distance) C4'-P energy: -10.640 bonds (distance) P-C4' energy: -9.140 flat angles C4'-P-C4' energy: -8.091 flat angles P-C4'-P energy: -2.963 tors. eta vs tors. theta energy: -6.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -55.465721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.465721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.465721 (E_RNA) where: Base-Base interactions energy: -18.257 where: short stacking energy: -13.939 Base-Backbone interact. energy: -0.702 local terms energy: -36.507069 where: bonds (distance) C4'-P energy: -9.166 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -10.401 flat angles P-C4'-P energy: -3.109 tors. eta vs tors. theta energy: -3.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -49.421768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.421768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.421768 (E_RNA) where: Base-Base interactions energy: -24.539 where: short stacking energy: -20.458 Base-Backbone interact. energy: -0.004 local terms energy: -24.878882 where: bonds (distance) C4'-P energy: -6.112 bonds (distance) P-C4' energy: -7.889 flat angles C4'-P-C4' energy: -5.544 flat angles P-C4'-P energy: -5.720 tors. eta vs tors. theta energy: 0.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -47.053444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.053444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.053444 (E_RNA) where: Base-Base interactions energy: -13.477 where: short stacking energy: -13.477 Base-Backbone interact. energy: -0.015 local terms energy: -33.561660 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -9.880 flat angles C4'-P-C4' energy: -7.396 flat angles P-C4'-P energy: -6.272 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: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -105.142457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.142457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.142457 (E_RNA) where: Base-Base interactions energy: -67.058 where: short stacking energy: -27.732 Base-Backbone interact. energy: -0.156 local terms energy: -37.928000 where: bonds (distance) C4'-P energy: -7.788 bonds (distance) P-C4' energy: -10.458 flat angles C4'-P-C4' energy: -9.865 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: -4.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -101.275030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.275030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.275030 (E_RNA) where: Base-Base interactions energy: -56.734 where: short stacking energy: -28.347 Base-Backbone interact. energy: -0.042 local terms energy: -44.499157 where: bonds (distance) C4'-P energy: -9.663 bonds (distance) P-C4' energy: -8.793 flat angles C4'-P-C4' energy: -10.036 flat angles P-C4'-P energy: -6.606 tors. eta vs tors. theta energy: -9.400 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: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -85.398943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.398943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.398943 (E_RNA) where: Base-Base interactions energy: -39.080 where: short stacking energy: -33.054 Base-Backbone interact. energy: -0.008 local terms energy: -46.310766 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -8.492 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: -11.214 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: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -65.905439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.905439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.905439 (E_RNA) where: Base-Base interactions energy: -26.637 where: short stacking energy: -26.528 Base-Backbone interact. energy: -0.002 local terms energy: -39.267420 where: bonds (distance) C4'-P energy: -5.552 bonds (distance) P-C4' energy: -10.910 flat angles C4'-P-C4' energy: -10.093 flat angles P-C4'-P energy: -3.563 tors. eta vs tors. theta energy: -9.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -77.260467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.260467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.260467 (E_RNA) where: Base-Base interactions energy: -41.153 where: short stacking energy: -25.926 Base-Backbone interact. energy: -0.514 local terms energy: -35.593586 where: bonds (distance) C4'-P energy: -9.067 bonds (distance) P-C4' energy: -8.463 flat angles C4'-P-C4' energy: -8.097 flat angles P-C4'-P energy: -1.510 tors. eta vs tors. theta energy: -8.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -53.162493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.162493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.162493 (E_RNA) where: Base-Base interactions energy: -20.716 where: short stacking energy: -20.506 Base-Backbone interact. energy: -0.105 local terms energy: -32.341504 where: bonds (distance) C4'-P energy: -6.811 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -8.764 flat angles P-C4'-P energy: -4.574 tors. eta vs tors. theta energy: -2.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -69.168811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.168811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.168811 (E_RNA) where: Base-Base interactions energy: -33.951 where: short stacking energy: -32.084 Base-Backbone interact. energy: -0.000 local terms energy: -35.217574 where: bonds (distance) C4'-P energy: -4.258 bonds (distance) P-C4' energy: -5.726 flat angles C4'-P-C4' energy: -9.236 flat angles P-C4'-P energy: -7.467 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: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -60.254802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.254802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.254802 (E_RNA) where: Base-Base interactions energy: -34.786 where: short stacking energy: -18.593 Base-Backbone interact. energy: -0.252 local terms energy: -25.216445 where: bonds (distance) C4'-P energy: -7.495 bonds (distance) P-C4' energy: -4.140 flat angles C4'-P-C4' energy: -9.191 flat angles P-C4'-P energy: -4.882 tors. eta vs tors. theta energy: 0.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -48.868374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.868374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.868374 (E_RNA) where: Base-Base interactions energy: -23.142 where: short stacking energy: -10.501 Base-Backbone interact. energy: -0.030 local terms energy: -25.696254 where: bonds (distance) C4'-P energy: -9.415 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -6.838 flat angles P-C4'-P energy: -2.007 tors. eta vs tors. theta energy: 3.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -47.042701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.042701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.042701 (E_RNA) where: Base-Base interactions energy: -17.775 where: short stacking energy: -17.775 Base-Backbone interact. energy: -0.109 local terms energy: -29.159451 where: bonds (distance) C4'-P energy: -8.508 bonds (distance) P-C4' energy: -10.067 flat angles C4'-P-C4' energy: -5.880 flat angles P-C4'-P energy: -5.432 tors. eta vs tors. theta energy: 0.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -101.133500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.133500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.133500 (E_RNA) where: Base-Base interactions energy: -68.781 where: short stacking energy: -29.574 Base-Backbone interact. energy: 1.362 local terms energy: -33.713927 where: bonds (distance) C4'-P energy: -6.845 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -6.648 flat angles P-C4'-P energy: -4.513 tors. eta vs tors. theta energy: -5.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -89.142779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.142779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.142779 (E_RNA) where: Base-Base interactions energy: -53.365 where: short stacking energy: -30.771 Base-Backbone interact. energy: -0.003 local terms energy: -35.775303 where: bonds (distance) C4'-P energy: -6.848 bonds (distance) P-C4' energy: -8.439 flat angles C4'-P-C4' energy: -9.259 flat angles P-C4'-P energy: -2.352 tors. eta vs tors. theta energy: -8.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -97.612812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.612812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.612812 (E_RNA) where: Base-Base interactions energy: -62.788 where: short stacking energy: -32.253 Base-Backbone interact. energy: -0.971 local terms energy: -33.853163 where: bonds (distance) C4'-P energy: -8.973 bonds (distance) P-C4' energy: -8.753 flat angles C4'-P-C4' energy: -6.009 flat angles P-C4'-P energy: -2.731 tors. eta vs tors. theta energy: -7.388 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: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -75.738707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.738707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.738707 (E_RNA) where: Base-Base interactions energy: -31.217 where: short stacking energy: -31.217 Base-Backbone interact. energy: -0.002 local terms energy: -44.519395 where: bonds (distance) C4'-P energy: -8.732 bonds (distance) P-C4' energy: -10.309 flat angles C4'-P-C4' energy: -9.162 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -9.646 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: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -70.945682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.945682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.945682 (E_RNA) where: Base-Base interactions energy: -34.083 where: short stacking energy: -24.913 Base-Backbone interact. energy: -0.003 local terms energy: -36.859980 where: bonds (distance) C4'-P energy: -8.500 bonds (distance) P-C4' energy: -4.708 flat angles C4'-P-C4' energy: -8.756 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: -8.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -55.559808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.559808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.559808 (E_RNA) where: Base-Base interactions energy: -25.241 where: short stacking energy: -15.634 Base-Backbone interact. energy: -0.149 local terms energy: -30.169454 where: bonds (distance) C4'-P energy: -6.343 bonds (distance) P-C4' energy: -9.743 flat angles C4'-P-C4' energy: -8.904 flat angles P-C4'-P energy: -5.670 tors. eta vs tors. theta energy: 0.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -64.838938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.838938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.838938 (E_RNA) where: Base-Base interactions energy: -33.957 where: short stacking energy: -24.559 Base-Backbone interact. energy: -0.002 local terms energy: -30.880087 where: bonds (distance) C4'-P energy: -5.959 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -4.758 flat angles P-C4'-P energy: -6.975 tors. eta vs tors. theta energy: -2.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -52.699016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.699016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.699016 (E_RNA) where: Base-Base interactions energy: -18.675 where: short stacking energy: -16.856 Base-Backbone interact. energy: -0.401 local terms energy: -33.622554 where: bonds (distance) C4'-P energy: -6.215 bonds (distance) P-C4' energy: -10.582 flat angles C4'-P-C4' energy: -10.018 flat angles P-C4'-P energy: -4.335 tors. eta vs tors. theta energy: -2.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -69.507185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.507185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.507185 (E_RNA) where: Base-Base interactions energy: -35.142 where: short stacking energy: -24.591 Base-Backbone interact. energy: -1.090 local terms energy: -33.274835 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -7.454 flat angles C4'-P-C4' energy: -8.033 flat angles P-C4'-P energy: -1.912 tors. eta vs tors. theta energy: -6.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -54.653076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.653076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.653076 (E_RNA) where: Base-Base interactions energy: -24.432 where: short stacking energy: -20.724 Base-Backbone interact. energy: -0.426 local terms energy: -29.795464 where: bonds (distance) C4'-P energy: -8.305 bonds (distance) P-C4' energy: -8.302 flat angles C4'-P-C4' energy: -4.977 flat angles P-C4'-P energy: -5.566 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: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -89.656459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.656459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.656459 (E_RNA) where: Base-Base interactions energy: -52.474 where: short stacking energy: -28.508 Base-Backbone interact. energy: -0.438 local terms energy: -36.743833 where: bonds (distance) C4'-P energy: -8.385 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -8.025 flat angles P-C4'-P energy: -5.187 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: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -99.449546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.449546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.449546 (E_RNA) where: Base-Base interactions energy: -64.706 where: short stacking energy: -22.314 Base-Backbone interact. energy: -0.008 local terms energy: -34.736512 where: bonds (distance) C4'-P energy: -8.248 bonds (distance) P-C4' energy: -10.665 flat angles C4'-P-C4' energy: -9.440 flat angles P-C4'-P energy: -2.653 tors. eta vs tors. theta energy: -3.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -87.592788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.592788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.592788 (E_RNA) where: Base-Base interactions energy: -50.052 where: short stacking energy: -23.398 Base-Backbone interact. energy: -0.060 local terms energy: -37.480583 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -9.036 flat angles P-C4'-P energy: -4.421 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: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -63.646993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.646993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.646993 (E_RNA) where: Base-Base interactions energy: -25.030 where: short stacking energy: -23.445 Base-Backbone interact. energy: -0.004 local terms energy: -38.613227 where: bonds (distance) C4'-P energy: -7.540 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -7.509 flat angles P-C4'-P energy: -6.959 tors. eta vs tors. theta energy: -5.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -65.334072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.334072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.334072 (E_RNA) where: Base-Base interactions energy: -27.268 where: short stacking energy: -22.866 Base-Backbone interact. energy: -0.778 local terms energy: -37.288176 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -9.052 flat angles C4'-P-C4' energy: -9.388 flat angles P-C4'-P energy: -5.470 tors. eta vs tors. theta energy: -3.146 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: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -84.063811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.063811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.063811 (E_RNA) where: Base-Base interactions energy: -49.078 where: short stacking energy: -22.558 Base-Backbone interact. energy: 0.638 local terms energy: -35.622936 where: bonds (distance) C4'-P energy: -8.401 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -8.187 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -3.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -55.525442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.525442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.525442 (E_RNA) where: Base-Base interactions energy: -21.993 where: short stacking energy: -20.880 Base-Backbone interact. energy: -0.372 local terms energy: -33.159850 where: bonds (distance) C4'-P energy: -5.497 bonds (distance) P-C4' energy: -9.837 flat angles C4'-P-C4' energy: -8.261 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: -2.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -72.108791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.108791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.108791 (E_RNA) where: Base-Base interactions energy: -41.233 where: short stacking energy: -17.516 Base-Backbone interact. energy: -0.605 local terms energy: -30.270747 where: bonds (distance) C4'-P energy: -8.509 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -7.896 flat angles P-C4'-P energy: -3.774 tors. eta vs tors. theta energy: -2.570 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: 322 Temperature: 1.300000 Total energy: -54.419755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.419755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.419755 (E_RNA) where: Base-Base interactions energy: -20.519 where: short stacking energy: -20.519 Base-Backbone interact. energy: -0.084 local terms energy: -33.817427 where: bonds (distance) C4'-P energy: -7.660 bonds (distance) P-C4' energy: -6.084 flat angles C4'-P-C4' energy: -9.301 flat angles P-C4'-P energy: -5.860 tors. eta vs tors. theta energy: -4.913 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: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -51.419457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.419457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.419457 (E_RNA) where: Base-Base interactions energy: -23.799 where: short stacking energy: -10.324 Base-Backbone interact. energy: -0.000 local terms energy: -27.619930 where: bonds (distance) C4'-P energy: -8.720 bonds (distance) P-C4' energy: -6.489 flat angles C4'-P-C4' energy: -7.296 flat angles P-C4'-P energy: -2.553 tors. eta vs tors. theta energy: -2.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -88.327645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.327645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.327645 (E_RNA) where: Base-Base interactions energy: -51.422 where: short stacking energy: -26.255 Base-Backbone interact. energy: -1.198 local terms energy: -35.706892 where: bonds (distance) C4'-P energy: -8.541 bonds (distance) P-C4' energy: -9.079 flat angles C4'-P-C4' energy: -10.316 flat angles P-C4'-P energy: -5.347 tors. eta vs tors. theta energy: -2.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -100.311519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.311519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.311519 (E_RNA) where: Base-Base interactions energy: -56.023 where: short stacking energy: -29.293 Base-Backbone interact. energy: -0.037 local terms energy: -44.252342 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -9.607 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -7.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -85.352980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.352980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.352980 (E_RNA) where: Base-Base interactions energy: -52.771 where: short stacking energy: -21.684 Base-Backbone interact. energy: -1.481 local terms energy: -31.101333 where: bonds (distance) C4'-P energy: -8.278 bonds (distance) P-C4' energy: -5.414 flat angles C4'-P-C4' energy: -6.192 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -4.083 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: 323 Temperature: 1.050000 Total energy: -69.422898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.422898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.422898 (E_RNA) where: Base-Base interactions energy: -30.955 where: short stacking energy: -25.854 Base-Backbone interact. energy: -0.004 local terms energy: -38.464334 where: bonds (distance) C4'-P energy: -9.887 bonds (distance) P-C4' energy: -9.054 flat angles C4'-P-C4' energy: -9.475 flat angles P-C4'-P energy: -6.300 tors. eta vs tors. theta energy: -3.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -68.695457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.695457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.695457 (E_RNA) where: Base-Base interactions energy: -35.405 where: short stacking energy: -35.405 Base-Backbone interact. energy: -0.000 local terms energy: -33.290035 where: bonds (distance) C4'-P energy: -5.470 bonds (distance) P-C4' energy: -7.940 flat angles C4'-P-C4' energy: -5.913 flat angles P-C4'-P energy: -5.973 tors. eta vs tors. theta energy: -7.994 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: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -76.182271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.182271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.182271 (E_RNA) where: Base-Base interactions energy: -43.533 where: short stacking energy: -26.631 Base-Backbone interact. energy: -0.099 local terms energy: -32.550771 where: bonds (distance) C4'-P energy: -4.664 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -6.967 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -4.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -65.552121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.552121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.552121 (E_RNA) where: Base-Base interactions energy: -30.151 where: short stacking energy: -23.075 Base-Backbone interact. energy: -0.091 local terms energy: -35.310542 where: bonds (distance) C4'-P energy: -7.710 bonds (distance) P-C4' energy: -8.442 flat angles C4'-P-C4' energy: -7.422 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: -3.749 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: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -60.348860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.348860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.348860 (E_RNA) where: Base-Base interactions energy: -23.450 where: short stacking energy: -21.065 Base-Backbone interact. energy: 0.298 local terms energy: -37.196271 where: bonds (distance) C4'-P energy: -7.938 bonds (distance) P-C4' energy: -9.078 flat angles C4'-P-C4' energy: -5.454 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: -7.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -51.235514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.235514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.235514 (E_RNA) where: Base-Base interactions energy: -19.841 where: short stacking energy: -13.768 Base-Backbone interact. energy: -0.001 local terms energy: -31.393765 where: bonds (distance) C4'-P energy: -6.974 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -6.634 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: 0.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -53.600426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.600426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.600426 (E_RNA) where: Base-Base interactions energy: -20.325 where: short stacking energy: -10.019 Base-Backbone interact. energy: -0.194 local terms energy: -33.081101 where: bonds (distance) C4'-P energy: -6.419 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -9.980 flat angles P-C4'-P energy: -5.156 tors. eta vs tors. theta energy: -0.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -101.767719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.767719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.767719 (E_RNA) where: Base-Base interactions energy: -58.092 where: short stacking energy: -31.717 Base-Backbone interact. energy: -0.003 local terms energy: -43.673299 where: bonds (distance) C4'-P energy: -9.776 bonds (distance) P-C4' energy: -11.329 flat angles C4'-P-C4' energy: -8.873 flat angles P-C4'-P energy: -4.886 tors. eta vs tors. theta energy: -8.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -92.528747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.528747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.528747 (E_RNA) where: Base-Base interactions energy: -52.689 where: short stacking energy: -25.764 Base-Backbone interact. energy: -0.135 local terms energy: -39.705271 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -9.552 flat angles C4'-P-C4' energy: -10.587 flat angles P-C4'-P energy: -6.210 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: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -94.485299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.485299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.485299 (E_RNA) where: Base-Base interactions energy: -63.354 where: short stacking energy: -26.309 Base-Backbone interact. energy: -0.307 local terms energy: -30.824074 where: bonds (distance) C4'-P energy: -5.686 bonds (distance) P-C4' energy: -9.622 flat angles C4'-P-C4' energy: -7.213 flat angles P-C4'-P energy: -2.383 tors. eta vs tors. theta energy: -5.920 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: 324 Temperature: 1.050000 Total energy: -74.240086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.240086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.240086 (E_RNA) where: Base-Base interactions energy: -34.963 where: short stacking energy: -25.476 Base-Backbone interact. energy: -0.014 local terms energy: -39.263139 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -9.008 flat angles P-C4'-P energy: -3.703 tors. eta vs tors. theta energy: -4.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -66.908026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.908026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.908026 (E_RNA) where: Base-Base interactions energy: -24.140 where: short stacking energy: -24.140 Base-Backbone interact. energy: -0.000 local terms energy: -42.767899 where: bonds (distance) C4'-P energy: -8.276 bonds (distance) P-C4' energy: -10.891 flat angles C4'-P-C4' energy: -8.541 flat angles P-C4'-P energy: -5.564 tors. eta vs tors. theta energy: -9.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -51.023926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.023926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.023926 (E_RNA) where: Base-Base interactions energy: -15.736 where: short stacking energy: -15.736 Base-Backbone interact. energy: -0.033 local terms energy: -35.254484 where: bonds (distance) C4'-P energy: -9.308 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -6.718 flat angles P-C4'-P energy: -4.938 tors. eta vs tors. theta energy: -4.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -53.629821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.629821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.629821 (E_RNA) where: Base-Base interactions energy: -20.465 where: short stacking energy: -17.866 Base-Backbone interact. energy: -0.002 local terms energy: -33.162998 where: bonds (distance) C4'-P energy: -7.540 bonds (distance) P-C4' energy: -7.322 flat angles C4'-P-C4' energy: -8.866 flat angles P-C4'-P energy: -5.059 tors. eta vs tors. theta energy: -4.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -57.806320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.806320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.806320 (E_RNA) where: Base-Base interactions energy: -18.187 where: short stacking energy: -18.187 Base-Backbone interact. energy: -0.089 local terms energy: -39.529745 where: bonds (distance) C4'-P energy: -8.604 bonds (distance) P-C4' energy: -9.020 flat angles C4'-P-C4' energy: -8.101 flat angles P-C4'-P energy: -6.701 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: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -54.781238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.781238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.781238 (E_RNA) where: Base-Base interactions energy: -24.251 where: short stacking energy: -18.073 Base-Backbone interact. energy: -0.086 local terms energy: -30.444149 where: bonds (distance) C4'-P energy: -5.792 bonds (distance) P-C4' energy: -8.690 flat angles C4'-P-C4' energy: -7.267 flat angles P-C4'-P energy: -5.986 tors. eta vs tors. theta energy: -2.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -53.759220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.759220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.759220 (E_RNA) where: Base-Base interactions energy: -21.505 where: short stacking energy: -20.369 Base-Backbone interact. energy: -0.000 local terms energy: -32.254259 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -10.855 flat angles C4'-P-C4' energy: -5.917 flat angles P-C4'-P energy: -3.577 tors. eta vs tors. theta energy: -1.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -104.437226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.437226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.437226 (E_RNA) where: Base-Base interactions energy: -65.813 where: short stacking energy: -34.601 Base-Backbone interact. energy: -0.056 local terms energy: -38.567794 where: bonds (distance) C4'-P energy: -8.438 bonds (distance) P-C4' energy: -9.997 flat angles C4'-P-C4' energy: -8.385 flat angles P-C4'-P energy: -4.987 tors. eta vs tors. theta energy: -6.760 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: 325 Temperature: 0.950000 Total energy: -101.205182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.205182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.205182 (E_RNA) where: Base-Base interactions energy: -58.750 where: short stacking energy: -28.674 Base-Backbone interact. energy: -0.258 local terms energy: -42.197128 where: bonds (distance) C4'-P energy: -8.844 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -4.810 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: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -95.388099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.388099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.388099 (E_RNA) where: Base-Base interactions energy: -61.518 where: short stacking energy: -18.227 Base-Backbone interact. energy: -0.106 local terms energy: -33.764126 where: bonds (distance) C4'-P energy: -7.594 bonds (distance) P-C4' energy: -9.898 flat angles C4'-P-C4' energy: -9.586 flat angles P-C4'-P energy: -3.863 tors. eta vs tors. theta energy: -2.823 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: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -73.094712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.094712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.094712 (E_RNA) where: Base-Base interactions energy: -34.656 where: short stacking energy: -34.656 Base-Backbone interact. energy: -0.000 local terms energy: -38.438131 where: bonds (distance) C4'-P energy: -6.028 bonds (distance) P-C4' energy: -9.960 flat angles C4'-P-C4' energy: -7.423 flat angles P-C4'-P energy: -6.058 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: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -59.780468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.780468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.780468 (E_RNA) where: Base-Base interactions energy: -25.424 where: short stacking energy: -25.424 Base-Backbone interact. energy: -0.007 local terms energy: -34.349176 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -4.267 flat angles P-C4'-P energy: -6.267 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: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -84.517568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.517568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.517568 (E_RNA) where: Base-Base interactions energy: -48.479 where: short stacking energy: -29.173 Base-Backbone interact. energy: -0.022 local terms energy: -36.016676 where: bonds (distance) C4'-P energy: -8.162 bonds (distance) P-C4' energy: -8.394 flat angles C4'-P-C4' energy: -8.977 flat angles P-C4'-P energy: -3.901 tors. eta vs tors. theta energy: -6.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -52.757337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.757337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.757337 (E_RNA) where: Base-Base interactions energy: -19.856 where: short stacking energy: -19.856 Base-Backbone interact. energy: -0.074 local terms energy: -32.827347 where: bonds (distance) C4'-P energy: -9.795 bonds (distance) P-C4' energy: -7.770 flat angles C4'-P-C4' energy: -8.432 flat angles P-C4'-P energy: -5.662 tors. eta vs tors. theta energy: -1.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -57.000789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.000789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.000789 (E_RNA) where: Base-Base interactions energy: -26.754 where: short stacking energy: -16.832 Base-Backbone interact. energy: -0.059 local terms energy: -30.188217 where: bonds (distance) C4'-P energy: -8.811 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -8.649 flat angles P-C4'-P energy: -2.737 tors. eta vs tors. theta energy: -1.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -57.049645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.049645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.049645 (E_RNA) where: Base-Base interactions energy: -32.829 where: short stacking energy: -19.641 Base-Backbone interact. energy: -0.059 local terms energy: -24.161275 where: bonds (distance) C4'-P energy: -6.964 bonds (distance) P-C4' energy: -8.336 flat angles C4'-P-C4' energy: -4.271 flat angles P-C4'-P energy: -3.212 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: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -52.649424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.649424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.649424 (E_RNA) where: Base-Base interactions energy: -16.301 where: short stacking energy: -16.301 Base-Backbone interact. energy: -0.076 local terms energy: -36.272550 where: bonds (distance) C4'-P energy: -10.616 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -6.407 flat angles P-C4'-P energy: -6.309 tors. eta vs tors. theta energy: -3.177 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: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -103.222485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.222485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.222485 (E_RNA) where: Base-Base interactions energy: -59.352 where: short stacking energy: -30.291 Base-Backbone interact. energy: -1.057 local terms energy: -42.813746 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -10.404 flat angles C4'-P-C4' energy: -9.120 flat angles P-C4'-P energy: -6.249 tors. eta vs tors. theta energy: -7.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -79.805130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.805130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.805130 (E_RNA) where: Base-Base interactions energy: -46.941 where: short stacking energy: -16.483 Base-Backbone interact. energy: -0.376 local terms energy: -32.488278 where: bonds (distance) C4'-P energy: -9.779 bonds (distance) P-C4' energy: -10.306 flat angles C4'-P-C4' energy: -8.657 flat angles P-C4'-P energy: -2.562 tors. eta vs tors. theta energy: -1.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -91.776294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.776294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.776294 (E_RNA) where: Base-Base interactions energy: -59.011 where: short stacking energy: -27.666 Base-Backbone interact. energy: -0.000 local terms energy: -32.765311 where: bonds (distance) C4'-P energy: -8.152 bonds (distance) P-C4' energy: -9.245 flat angles C4'-P-C4' energy: -2.104 flat angles P-C4'-P energy: -5.845 tors. eta vs tors. theta energy: -7.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -73.663814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.663814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.663814 (E_RNA) where: Base-Base interactions energy: -39.252 where: short stacking energy: -24.484 Base-Backbone interact. energy: -0.029 local terms energy: -34.383123 where: bonds (distance) C4'-P energy: -7.436 bonds (distance) P-C4' energy: -9.463 flat angles C4'-P-C4' energy: -9.341 flat angles P-C4'-P energy: -6.144 tors. eta vs tors. theta energy: -1.999 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: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -64.318156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.318156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.318156 (E_RNA) where: Base-Base interactions energy: -31.645 where: short stacking energy: -17.462 Base-Backbone interact. energy: -0.059 local terms energy: -32.613889 where: bonds (distance) C4'-P energy: -8.980 bonds (distance) P-C4' energy: -9.358 flat angles C4'-P-C4' energy: -9.340 flat angles P-C4'-P energy: -3.225 tors. eta vs tors. theta energy: -1.711 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: 326 Temperature: 1.150000 Total energy: -63.236243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.236243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.236243 (E_RNA) where: Base-Base interactions energy: -27.700 where: short stacking energy: -26.012 Base-Backbone interact. energy: -0.001 local terms energy: -35.535982 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -10.004 flat angles C4'-P-C4' energy: -4.307 flat angles P-C4'-P energy: -4.106 tors. eta vs tors. theta energy: -6.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -51.941673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.941673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.941673 (E_RNA) where: Base-Base interactions energy: -19.792 where: short stacking energy: -15.276 Base-Backbone interact. energy: -0.109 local terms energy: -32.040925 where: bonds (distance) C4'-P energy: -8.795 bonds (distance) P-C4' energy: -10.376 flat angles C4'-P-C4' energy: -7.397 flat angles P-C4'-P energy: -5.125 tors. eta vs tors. theta energy: -0.348 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: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -58.694575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.694575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.694575 (E_RNA) where: Base-Base interactions energy: -28.581 where: short stacking energy: -14.726 Base-Backbone interact. energy: -0.280 local terms energy: -29.833516 where: bonds (distance) C4'-P energy: -5.225 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -8.969 flat angles P-C4'-P energy: -2.545 tors. eta vs tors. theta energy: -4.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -52.813661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.813661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.813661 (E_RNA) where: Base-Base interactions energy: -19.636 where: short stacking energy: -10.168 Base-Backbone interact. energy: 1.533 local terms energy: -34.711034 where: bonds (distance) C4'-P energy: -5.390 bonds (distance) P-C4' energy: -9.506 flat angles C4'-P-C4' energy: -8.913 flat angles P-C4'-P energy: -6.815 tors. eta vs tors. theta energy: -4.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -59.599572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.599572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.599572 (E_RNA) where: Base-Base interactions energy: -29.152 where: short stacking energy: -17.304 Base-Backbone interact. energy: -0.095 local terms energy: -30.352272 where: bonds (distance) C4'-P energy: -8.873 bonds (distance) P-C4' energy: -9.997 flat angles C4'-P-C4' energy: -6.313 flat angles P-C4'-P energy: -4.793 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: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -101.661448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.661448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.661448 (E_RNA) where: Base-Base interactions energy: -61.477 where: short stacking energy: -34.447 Base-Backbone interact. energy: -0.056 local terms energy: -40.128893 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -7.669 flat angles C4'-P-C4' energy: -9.803 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -7.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -105.457981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.457981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.457981 (E_RNA) where: Base-Base interactions energy: -63.152 where: short stacking energy: -37.769 Base-Backbone interact. energy: -0.002 local terms energy: -42.303625 where: bonds (distance) C4'-P energy: -9.386 bonds (distance) P-C4' energy: -8.382 flat angles C4'-P-C4' energy: -8.182 flat angles P-C4'-P energy: -6.915 tors. eta vs tors. theta energy: -9.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -62.847018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.847018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.847018 (E_RNA) where: Base-Base interactions energy: -25.433 where: short stacking energy: -25.433 Base-Backbone interact. energy: -0.001 local terms energy: -37.412727 where: bonds (distance) C4'-P energy: -9.271 bonds (distance) P-C4' energy: -10.458 flat angles C4'-P-C4' energy: -8.843 flat angles P-C4'-P energy: -5.956 tors. eta vs tors. theta energy: -2.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -89.047492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.047492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.047492 (E_RNA) where: Base-Base interactions energy: -57.390 where: short stacking energy: -26.945 Base-Backbone interact. energy: -0.028 local terms energy: -31.628676 where: bonds (distance) C4'-P energy: -7.519 bonds (distance) P-C4' energy: -6.395 flat angles C4'-P-C4' energy: -7.644 flat angles P-C4'-P energy: -6.503 tors. eta vs tors. theta energy: -3.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -65.675777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.675777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.675777 (E_RNA) where: Base-Base interactions energy: -32.135 where: short stacking energy: -28.725 Base-Backbone interact. energy: -0.040 local terms energy: -33.500886 where: bonds (distance) C4'-P energy: -8.741 bonds (distance) P-C4' energy: -9.034 flat angles C4'-P-C4' energy: -8.532 flat angles P-C4'-P energy: -2.983 tors. eta vs tors. theta energy: -4.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -63.391694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.391694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.391694 (E_RNA) where: Base-Base interactions energy: -26.512 where: short stacking energy: -22.000 Base-Backbone interact. energy: -0.466 local terms energy: -36.413800 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -9.781 flat angles C4'-P-C4' energy: -7.046 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -4.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -65.316697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.316697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.316697 (E_RNA) where: Base-Base interactions energy: -31.865 where: short stacking energy: -19.838 Base-Backbone interact. energy: -0.305 local terms energy: -33.146068 where: bonds (distance) C4'-P energy: -8.028 bonds (distance) P-C4' energy: -9.267 flat angles C4'-P-C4' energy: -8.144 flat angles P-C4'-P energy: -3.932 tors. eta vs tors. theta energy: -3.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -57.562692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.562692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.562692 (E_RNA) where: Base-Base interactions energy: -23.136 where: short stacking energy: -16.382 Base-Backbone interact. energy: -0.000 local terms energy: -34.425896 where: bonds (distance) C4'-P energy: -8.331 bonds (distance) P-C4' energy: -10.000 flat angles C4'-P-C4' energy: -6.451 flat angles P-C4'-P energy: -4.469 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: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -53.778227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.778227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.778227 (E_RNA) where: Base-Base interactions energy: -24.716 where: short stacking energy: -16.108 Base-Backbone interact. energy: -0.028 local terms energy: -29.033835 where: bonds (distance) C4'-P energy: -6.715 bonds (distance) P-C4' energy: -9.041 flat angles C4'-P-C4' energy: -6.496 flat angles P-C4'-P energy: -2.562 tors. eta vs tors. theta energy: -4.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -50.287365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.287365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.287365 (E_RNA) where: Base-Base interactions energy: -17.026 where: short stacking energy: -17.026 Base-Backbone interact. energy: -0.010 local terms energy: -33.251252 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -9.904 flat angles C4'-P-C4' energy: -7.965 flat angles P-C4'-P energy: -5.392 tors. eta vs tors. theta energy: 0.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -106.700850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.700850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.700850 (E_RNA) where: Base-Base interactions energy: -72.634 where: short stacking energy: -37.695 Base-Backbone interact. energy: -0.001 local terms energy: -34.065640 where: bonds (distance) C4'-P energy: -3.162 bonds (distance) P-C4' energy: -6.068 flat angles C4'-P-C4' energy: -10.611 flat angles P-C4'-P energy: -4.345 tors. eta vs tors. theta energy: -9.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -99.171894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.171894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.171894 (E_RNA) where: Base-Base interactions energy: -60.783 where: short stacking energy: -31.720 Base-Backbone interact. energy: -0.001 local terms energy: -38.387804 where: bonds (distance) C4'-P energy: -8.037 bonds (distance) P-C4' energy: -9.031 flat angles C4'-P-C4' energy: -6.906 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -6.473 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: 328 Temperature: 1.000000 Total energy: -90.171259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.171259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.171259 (E_RNA) where: Base-Base interactions energy: -48.728 where: short stacking energy: -18.832 Base-Backbone interact. energy: -0.565 local terms energy: -40.878233 where: bonds (distance) C4'-P energy: -7.895 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -8.295 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -6.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -65.782235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.782235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.782235 (E_RNA) where: Base-Base interactions energy: -29.800 where: short stacking energy: -26.492 Base-Backbone interact. energy: 0.005 local terms energy: -35.987588 where: bonds (distance) C4'-P energy: -7.478 bonds (distance) P-C4' energy: -8.908 flat angles C4'-P-C4' energy: -8.643 flat angles P-C4'-P energy: -5.524 tors. eta vs tors. theta energy: -5.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -89.782119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.782119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.782119 (E_RNA) where: Base-Base interactions energy: -54.128 where: short stacking energy: -26.748 Base-Backbone interact. energy: -0.003 local terms energy: -35.651311 where: bonds (distance) C4'-P energy: -6.406 bonds (distance) P-C4' energy: -6.574 flat angles C4'-P-C4' energy: -8.057 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: -9.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -60.653213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.653213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.653213 (E_RNA) where: Base-Base interactions energy: -20.763 where: short stacking energy: -20.573 Base-Backbone interact. energy: -0.008 local terms energy: -39.881584 where: bonds (distance) C4'-P energy: -10.748 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -8.937 flat angles P-C4'-P energy: -5.132 tors. eta vs tors. theta energy: -5.304 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: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -88.683002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.683002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.683002 (E_RNA) where: Base-Base interactions energy: -51.598 where: short stacking energy: -23.688 Base-Backbone interact. energy: -0.010 local terms energy: -37.075127 where: bonds (distance) C4'-P energy: -8.724 bonds (distance) P-C4' energy: -10.305 flat angles C4'-P-C4' energy: -6.819 flat angles P-C4'-P energy: -5.764 tors. eta vs tors. theta energy: -5.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -57.184352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.184352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.184352 (E_RNA) where: Base-Base interactions energy: -21.982 where: short stacking energy: -21.982 Base-Backbone interact. energy: -0.098 local terms energy: -35.104406 where: bonds (distance) C4'-P energy: -8.285 bonds (distance) P-C4' energy: -9.604 flat angles C4'-P-C4' energy: -8.939 flat angles P-C4'-P energy: -4.414 tors. eta vs tors. theta energy: -3.863 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: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -62.937147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.937147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.937147 (E_RNA) where: Base-Base interactions energy: -23.861 where: short stacking energy: -23.861 Base-Backbone interact. energy: -0.098 local terms energy: -38.978600 where: bonds (distance) C4'-P energy: -7.420 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -7.092 flat angles P-C4'-P energy: -5.547 tors. eta vs tors. theta energy: -7.817 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: 328 Temperature: 1.350000 Total energy: -39.535264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.535264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.535264 (E_RNA) where: Base-Base interactions energy: -15.755 where: short stacking energy: -15.755 Base-Backbone interact. energy: -0.269 local terms energy: -23.510884 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -6.498 flat angles C4'-P-C4' energy: -5.127 flat angles P-C4'-P energy: -2.612 tors. eta vs tors. theta energy: 0.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -99.119591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.119591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.119591 (E_RNA) where: Base-Base interactions energy: -56.330 where: short stacking energy: -32.700 Base-Backbone interact. energy: -0.268 local terms energy: -42.521144 where: bonds (distance) C4'-P energy: -7.390 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -9.661 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: -6.638 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: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -103.305159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.305159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.305159 (E_RNA) where: Base-Base interactions energy: -60.711 where: short stacking energy: -28.611 Base-Backbone interact. energy: -0.102 local terms energy: -42.492209 where: bonds (distance) C4'-P energy: -8.127 bonds (distance) P-C4' energy: -9.772 flat angles C4'-P-C4' energy: -8.664 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: -9.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -97.305496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.305496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.305496 (E_RNA) where: Base-Base interactions energy: -57.825 where: short stacking energy: -26.880 Base-Backbone interact. energy: -0.009 local terms energy: -39.471118 where: bonds (distance) C4'-P energy: -8.534 bonds (distance) P-C4' energy: -10.070 flat angles C4'-P-C4' energy: -7.290 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -7.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -101.482490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.482490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.482490 (E_RNA) where: Base-Base interactions energy: -64.171 where: short stacking energy: -33.829 Base-Backbone interact. energy: -0.001 local terms energy: -37.310434 where: bonds (distance) C4'-P energy: -8.393 bonds (distance) P-C4' energy: -10.380 flat angles C4'-P-C4' energy: -6.145 flat angles P-C4'-P energy: -4.903 tors. eta vs tors. theta energy: -7.489 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: 329 Temperature: 1.100000 Total energy: -69.422870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.422870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.422870 (E_RNA) where: Base-Base interactions energy: -29.286 where: short stacking energy: -26.517 Base-Backbone interact. energy: 0.845 local terms energy: -40.981640 where: bonds (distance) C4'-P energy: -10.549 bonds (distance) P-C4' energy: -9.742 flat angles C4'-P-C4' energy: -5.647 flat angles P-C4'-P energy: -6.865 tors. eta vs tors. theta energy: -8.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -93.914013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.914013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.914013 (E_RNA) where: Base-Base interactions energy: -54.537 where: short stacking energy: -24.763 Base-Backbone interact. energy: -0.001 local terms energy: -39.376729 where: bonds (distance) C4'-P energy: -6.675 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -7.364 flat angles P-C4'-P energy: -6.123 tors. eta vs tors. theta energy: -8.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -63.113637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.113637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.113637 (E_RNA) where: Base-Base interactions energy: -26.138 where: short stacking energy: -25.474 Base-Backbone interact. energy: -0.003 local terms energy: -36.973391 where: bonds (distance) C4'-P energy: -8.625 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -8.162 flat angles P-C4'-P energy: -4.772 tors. eta vs tors. theta energy: -6.084 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: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -58.699722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.699722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.699722 (E_RNA) where: Base-Base interactions energy: -29.499 where: short stacking energy: -16.551 Base-Backbone interact. energy: -0.803 local terms energy: -28.397746 where: bonds (distance) C4'-P energy: -9.787 bonds (distance) P-C4' energy: -7.087 flat angles C4'-P-C4' energy: -7.733 flat angles P-C4'-P energy: -3.989 tors. eta vs tors. theta energy: 0.198 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: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -56.653274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.653274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.653274 (E_RNA) where: Base-Base interactions energy: -21.071 where: short stacking energy: -19.985 Base-Backbone interact. energy: -0.007 local terms energy: -35.574892 where: bonds (distance) C4'-P energy: -5.925 bonds (distance) P-C4' energy: -8.942 flat angles C4'-P-C4' energy: -9.376 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -4.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -47.943090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.943090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.943090 (E_RNA) where: Base-Base interactions energy: -17.912 where: short stacking energy: -13.194 Base-Backbone interact. energy: -0.003 local terms energy: -30.028593 where: bonds (distance) C4'-P energy: -7.871 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -9.057 flat angles P-C4'-P energy: -4.535 tors. eta vs tors. theta energy: 1.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -110.503083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.503083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.503083 (E_RNA) where: Base-Base interactions energy: -65.051 where: short stacking energy: -38.506 Base-Backbone interact. energy: -0.003 local terms energy: -45.449296 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -7.709 flat angles C4'-P-C4' energy: -9.423 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -9.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -97.596462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.596462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.596462 (E_RNA) where: Base-Base interactions energy: -57.927 where: short stacking energy: -30.448 Base-Backbone interact. energy: -0.007 local terms energy: -39.662985 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -8.299 flat angles C4'-P-C4' energy: -9.193 flat angles P-C4'-P energy: -6.202 tors. eta vs tors. theta energy: -6.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -103.603846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.603846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.603846 (E_RNA) where: Base-Base interactions energy: -61.616 where: short stacking energy: -30.921 Base-Backbone interact. energy: -0.004 local terms energy: -41.984282 where: bonds (distance) C4'-P energy: -8.261 bonds (distance) P-C4' energy: -9.990 flat angles C4'-P-C4' energy: -9.541 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -7.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -97.239377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.239377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.239377 (E_RNA) where: Base-Base interactions energy: -61.420 where: short stacking energy: -36.620 Base-Backbone interact. energy: -0.043 local terms energy: -35.776480 where: bonds (distance) C4'-P energy: -6.543 bonds (distance) P-C4' energy: -8.395 flat angles C4'-P-C4' energy: -8.844 flat angles P-C4'-P energy: -5.380 tors. eta vs tors. theta energy: -6.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -63.625785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.625785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.625785 (E_RNA) where: Base-Base interactions energy: -22.240 where: short stacking energy: -15.194 Base-Backbone interact. energy: -0.881 local terms energy: -40.504709 where: bonds (distance) C4'-P energy: -8.546 bonds (distance) P-C4' energy: -10.223 flat angles C4'-P-C4' energy: -10.102 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: -4.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -58.656320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.656320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.656320 (E_RNA) where: Base-Base interactions energy: -31.621 where: short stacking energy: -18.815 Base-Backbone interact. energy: -0.019 local terms energy: -27.016155 where: bonds (distance) C4'-P energy: -8.368 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -3.731 flat angles P-C4'-P energy: -7.036 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: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -53.135737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.135737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.135737 (E_RNA) where: Base-Base interactions energy: -17.489 where: short stacking energy: -17.489 Base-Backbone interact. energy: -0.065 local terms energy: -35.581639 where: bonds (distance) C4'-P energy: -6.882 bonds (distance) P-C4' energy: -9.504 flat angles C4'-P-C4' energy: -9.815 flat angles P-C4'-P energy: -7.183 tors. eta vs tors. theta energy: -2.197 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: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -57.193006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.193006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.193006 (E_RNA) where: Base-Base interactions energy: -23.182 where: short stacking energy: -22.034 Base-Backbone interact. energy: -0.059 local terms energy: -33.951997 where: bonds (distance) C4'-P energy: -4.484 bonds (distance) P-C4' energy: -7.013 flat angles C4'-P-C4' energy: -10.002 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -6.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -52.607553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.607553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.607553 (E_RNA) where: Base-Base interactions energy: -18.219 where: short stacking energy: -15.821 Base-Backbone interact. energy: -0.069 local terms energy: -34.320060 where: bonds (distance) C4'-P energy: -4.486 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -7.455 flat angles P-C4'-P energy: -6.817 tors. eta vs tors. theta energy: -5.352 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: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -52.277302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.277302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.277302 (E_RNA) where: Base-Base interactions energy: -15.248 where: short stacking energy: -15.248 Base-Backbone interact. energy: -0.089 local terms energy: -36.940894 where: bonds (distance) C4'-P energy: -6.982 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -10.180 flat angles P-C4'-P energy: -6.143 tors. eta vs tors. theta energy: -2.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -106.051581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.051581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.051581 (E_RNA) where: Base-Base interactions energy: -64.070 where: short stacking energy: -33.197 Base-Backbone interact. energy: -0.262 local terms energy: -41.719175 where: bonds (distance) C4'-P energy: -8.674 bonds (distance) P-C4' energy: -10.138 flat angles C4'-P-C4' energy: -9.049 flat angles P-C4'-P energy: -6.059 tors. eta vs tors. theta energy: -7.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -100.200428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.200428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.200428 (E_RNA) where: Base-Base interactions energy: -58.261 where: short stacking energy: -29.663 Base-Backbone interact. energy: -0.842 local terms energy: -41.097051 where: bonds (distance) C4'-P energy: -7.664 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -7.612 flat angles P-C4'-P energy: -5.694 tors. eta vs tors. theta energy: -9.024 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: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -103.604342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.604342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.604342 (E_RNA) where: Base-Base interactions energy: -60.370 where: short stacking energy: -34.372 Base-Backbone interact. energy: 0.244 local terms energy: -43.478329 where: bonds (distance) C4'-P energy: -8.563 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -9.582 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -6.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -63.359338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.359338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.359338 (E_RNA) where: Base-Base interactions energy: -28.211 where: short stacking energy: -28.211 Base-Backbone interact. energy: -0.001 local terms energy: -35.146429 where: bonds (distance) C4'-P energy: -8.081 bonds (distance) P-C4' energy: -7.193 flat angles C4'-P-C4' energy: -9.349 flat angles P-C4'-P energy: -6.725 tors. eta vs tors. theta energy: -3.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -64.770031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.770031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.770031 (E_RNA) where: Base-Base interactions energy: -28.706 where: short stacking energy: -27.094 Base-Backbone interact. energy: -0.558 local terms energy: -35.505756 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -7.596 flat angles P-C4'-P energy: -3.262 tors. eta vs tors. theta energy: -6.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -70.750408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.750408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.750408 (E_RNA) where: Base-Base interactions energy: -30.717 where: short stacking energy: -30.090 Base-Backbone interact. energy: -0.024 local terms energy: -40.009337 where: bonds (distance) C4'-P energy: -7.921 bonds (distance) P-C4' energy: -7.681 flat angles C4'-P-C4' energy: -8.389 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -7.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -56.884042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.884042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.884042 (E_RNA) where: Base-Base interactions energy: -28.289 where: short stacking energy: -11.142 Base-Backbone interact. energy: -0.890 local terms energy: -27.705494 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -8.165 flat angles C4'-P-C4' energy: -6.547 flat angles P-C4'-P energy: -2.825 tors. eta vs tors. theta energy: -0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -57.205989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.205989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.205989 (E_RNA) where: Base-Base interactions energy: -26.491 where: short stacking energy: -26.159 Base-Backbone interact. energy: -0.001 local terms energy: -30.714253 where: bonds (distance) C4'-P energy: -8.261 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -7.302 flat angles P-C4'-P energy: -1.636 tors. eta vs tors. theta energy: -3.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -54.355918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.355918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.355918 (E_RNA) where: Base-Base interactions energy: -13.143 where: short stacking energy: -12.667 Base-Backbone interact. energy: -0.101 local terms energy: -41.111936 where: bonds (distance) C4'-P energy: -8.711 bonds (distance) P-C4' energy: -10.155 flat angles C4'-P-C4' energy: -8.750 flat angles P-C4'-P energy: -6.399 tors. eta vs tors. theta energy: -7.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -52.195181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.195181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.195181 (E_RNA) where: Base-Base interactions energy: -23.420 where: short stacking energy: -23.420 Base-Backbone interact. energy: -0.002 local terms energy: -28.773861 where: bonds (distance) C4'-P energy: -4.782 bonds (distance) P-C4' energy: -10.414 flat angles C4'-P-C4' energy: -7.155 flat angles P-C4'-P energy: -3.018 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: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -104.758791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.758791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.758791 (E_RNA) where: Base-Base interactions energy: -67.559 where: short stacking energy: -34.846 Base-Backbone interact. energy: -0.564 local terms energy: -36.635300 where: bonds (distance) C4'-P energy: -7.879 bonds (distance) P-C4' energy: -7.460 flat angles C4'-P-C4' energy: -8.092 flat angles P-C4'-P energy: -3.489 tors. eta vs tors. theta energy: -9.715 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: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -102.343309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.343309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.343309 (E_RNA) where: Base-Base interactions energy: -59.120 where: short stacking energy: -35.466 Base-Backbone interact. energy: -0.001 local terms energy: -43.222298 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -7.592 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -8.473 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: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -94.317637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.317637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.317637 (E_RNA) where: Base-Base interactions energy: -55.142 where: short stacking energy: -27.404 Base-Backbone interact. energy: -0.001 local terms energy: -39.174704 where: bonds (distance) C4'-P energy: -10.127 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -8.883 flat angles P-C4'-P energy: -3.991 tors. eta vs tors. theta energy: -6.245 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: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -59.246921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.246921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.246921 (E_RNA) where: Base-Base interactions energy: -26.224 where: short stacking energy: -25.496 Base-Backbone interact. energy: -0.011 local terms energy: -33.012312 where: bonds (distance) C4'-P energy: -8.133 bonds (distance) P-C4' energy: -8.769 flat angles C4'-P-C4' energy: -9.041 flat angles P-C4'-P energy: -1.885 tors. eta vs tors. theta energy: -5.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -72.040190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.040190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.040190 (E_RNA) where: Base-Base interactions energy: -30.650 where: short stacking energy: -29.199 Base-Backbone interact. energy: -0.000 local terms energy: -41.390003 where: bonds (distance) C4'-P energy: -6.952 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -9.098 flat angles P-C4'-P energy: -5.914 tors. eta vs tors. theta energy: -10.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -68.337209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.337209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.337209 (E_RNA) where: Base-Base interactions energy: -39.592 where: short stacking energy: -15.472 Base-Backbone interact. energy: -0.340 local terms energy: -28.404518 where: bonds (distance) C4'-P energy: -7.863 bonds (distance) P-C4' energy: -9.020 flat angles C4'-P-C4' energy: -7.742 flat angles P-C4'-P energy: -4.614 tors. eta vs tors. theta energy: 0.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -64.306867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.306867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.306867 (E_RNA) where: Base-Base interactions energy: -23.190 where: short stacking energy: -18.682 Base-Backbone interact. energy: -1.746 local terms energy: -39.371071 where: bonds (distance) C4'-P energy: -10.098 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -9.183 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -2.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -53.945396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.945396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.945396 (E_RNA) where: Base-Base interactions energy: -19.783 where: short stacking energy: -19.783 Base-Backbone interact. energy: -0.096 local terms energy: -34.066125 where: bonds (distance) C4'-P energy: -6.779 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -8.987 flat angles P-C4'-P energy: -4.457 tors. eta vs tors. theta energy: -2.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -54.709294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.709294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.709294 (E_RNA) where: Base-Base interactions energy: -19.548 where: short stacking energy: -16.323 Base-Backbone interact. energy: -0.276 local terms energy: -34.884931 where: bonds (distance) C4'-P energy: -8.223 bonds (distance) P-C4' energy: -7.963 flat angles C4'-P-C4' energy: -9.238 flat angles P-C4'-P energy: -4.765 tors. eta vs tors. theta energy: -4.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -51.824474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.824474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.824474 (E_RNA) where: Base-Base interactions energy: -21.242 where: short stacking energy: -17.149 Base-Backbone interact. energy: -0.056 local terms energy: -30.526318 where: bonds (distance) C4'-P energy: -7.018 bonds (distance) P-C4' energy: -9.546 flat angles C4'-P-C4' energy: -7.943 flat angles P-C4'-P energy: -5.582 tors. eta vs tors. theta energy: -0.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -97.961258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.961258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.961258 (E_RNA) where: Base-Base interactions energy: -54.854 where: short stacking energy: -30.566 Base-Backbone interact. energy: -0.000 local terms energy: -43.107519 where: bonds (distance) C4'-P energy: -9.457 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -7.854 flat angles P-C4'-P energy: -5.447 tors. eta vs tors. theta energy: -9.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -102.275463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.275463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.275463 (E_RNA) where: Base-Base interactions energy: -62.190 where: short stacking energy: -32.900 Base-Backbone interact. energy: -0.103 local terms energy: -39.982067 where: bonds (distance) C4'-P energy: -6.981 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -8.739 flat angles P-C4'-P energy: -6.239 tors. eta vs tors. theta energy: -8.030 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: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -104.397623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.397623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.397623 (E_RNA) where: Base-Base interactions energy: -66.767 where: short stacking energy: -31.535 Base-Backbone interact. energy: -0.590 local terms energy: -37.040383 where: bonds (distance) C4'-P energy: -9.404 bonds (distance) P-C4' energy: -10.168 flat angles C4'-P-C4' energy: -9.212 flat angles P-C4'-P energy: 0.173 tors. eta vs tors. theta energy: -8.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -66.908897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.908897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.908897 (E_RNA) where: Base-Base interactions energy: -35.801 where: short stacking energy: -20.101 Base-Backbone interact. energy: -0.036 local terms energy: -31.071650 where: bonds (distance) C4'-P energy: -7.366 bonds (distance) P-C4' energy: -9.799 flat angles C4'-P-C4' energy: -9.256 flat angles P-C4'-P energy: -1.036 tors. eta vs tors. theta energy: -3.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -56.192389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.192389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.192389 (E_RNA) where: Base-Base interactions energy: -27.110 where: short stacking energy: -19.092 Base-Backbone interact. energy: -0.012 local terms energy: -29.070227 where: bonds (distance) C4'-P energy: -7.754 bonds (distance) P-C4' energy: -9.337 flat angles C4'-P-C4' energy: -6.085 flat angles P-C4'-P energy: -3.985 tors. eta vs tors. theta energy: -1.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -60.665704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.665704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.665704 (E_RNA) where: Base-Base interactions energy: -24.057 where: short stacking energy: -17.213 Base-Backbone interact. energy: -0.324 local terms energy: -36.284414 where: bonds (distance) C4'-P energy: -9.768 bonds (distance) P-C4' energy: -11.346 flat angles C4'-P-C4' energy: -9.640 flat angles P-C4'-P energy: -2.680 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: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -58.553986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.553986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.553986 (E_RNA) where: Base-Base interactions energy: -25.116 where: short stacking energy: -19.271 Base-Backbone interact. energy: -0.023 local terms energy: -33.414598 where: bonds (distance) C4'-P energy: -7.764 bonds (distance) P-C4' energy: -7.233 flat angles C4'-P-C4' energy: -8.999 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: -2.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -50.828434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.828434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.828434 (E_RNA) where: Base-Base interactions energy: -19.183 where: short stacking energy: -18.496 Base-Backbone interact. energy: -0.436 local terms energy: -31.209069 where: bonds (distance) C4'-P energy: -7.524 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -4.670 flat angles P-C4'-P energy: -5.691 tors. eta vs tors. theta energy: -2.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -47.155627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.155627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.155627 (E_RNA) where: Base-Base interactions energy: -15.485 where: short stacking energy: -15.320 Base-Backbone interact. energy: -1.575 local terms energy: -30.096234 where: bonds (distance) C4'-P energy: -6.459 bonds (distance) P-C4' energy: -8.616 flat angles C4'-P-C4' energy: -10.219 flat angles P-C4'-P energy: -3.851 tors. eta vs tors. theta energy: -0.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -49.882004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.882004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.882004 (E_RNA) where: Base-Base interactions energy: -24.473 where: short stacking energy: -19.758 Base-Backbone interact. energy: -0.157 local terms energy: -25.251764 where: bonds (distance) C4'-P energy: -8.480 bonds (distance) P-C4' energy: -5.535 flat angles C4'-P-C4' energy: -6.431 flat angles P-C4'-P energy: -3.609 tors. eta vs tors. theta energy: -1.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -101.373818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.373818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.373818 (E_RNA) where: Base-Base interactions energy: -58.360 where: short stacking energy: -29.807 Base-Backbone interact. energy: -0.032 local terms energy: -42.981487 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -10.413 flat angles C4'-P-C4' energy: -8.246 flat angles P-C4'-P energy: -4.478 tors. eta vs tors. theta energy: -10.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -100.678624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.678624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.678624 (E_RNA) where: Base-Base interactions energy: -61.006 where: short stacking energy: -32.843 Base-Backbone interact. energy: -0.002 local terms energy: -39.671002 where: bonds (distance) C4'-P energy: -8.862 bonds (distance) P-C4' energy: -7.460 flat angles C4'-P-C4' energy: -5.652 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: -11.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -71.532818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.532818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.532818 (E_RNA) where: Base-Base interactions energy: -42.256 where: short stacking energy: -14.116 Base-Backbone interact. energy: -0.157 local terms energy: -29.119517 where: bonds (distance) C4'-P energy: -8.058 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -9.575 flat angles P-C4'-P energy: -6.108 tors. eta vs tors. theta energy: 3.247 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: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -110.137654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.137654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.137654 (E_RNA) where: Base-Base interactions energy: -72.712 where: short stacking energy: -25.747 Base-Backbone interact. energy: -0.073 local terms energy: -37.352732 where: bonds (distance) C4'-P energy: -8.268 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -9.352 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -2.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -60.340565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.340565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.340565 (E_RNA) where: Base-Base interactions energy: -22.570 where: short stacking energy: -22.570 Base-Backbone interact. energy: -0.100 local terms energy: -37.670384 where: bonds (distance) C4'-P energy: -8.724 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -9.530 flat angles P-C4'-P energy: -4.696 tors. eta vs tors. theta energy: -4.726 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: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -63.133063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.133063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.133063 (E_RNA) where: Base-Base interactions energy: -28.298 where: short stacking energy: -28.298 Base-Backbone interact. energy: -0.172 local terms energy: -34.662916 where: bonds (distance) C4'-P energy: -7.976 bonds (distance) P-C4' energy: -8.073 flat angles C4'-P-C4' energy: -6.196 flat angles P-C4'-P energy: -6.761 tors. eta vs tors. theta energy: -5.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -61.465659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.465659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.465659 (E_RNA) where: Base-Base interactions energy: -23.402 where: short stacking energy: -22.973 Base-Backbone interact. energy: -0.035 local terms energy: -38.029046 where: bonds (distance) C4'-P energy: -9.619 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -9.688 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -1.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -50.166114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.166114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.166114 (E_RNA) where: Base-Base interactions energy: -20.375 where: short stacking energy: -20.375 Base-Backbone interact. energy: -0.008 local terms energy: -29.782753 where: bonds (distance) C4'-P energy: -3.901 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -9.238 flat angles P-C4'-P energy: -2.754 tors. eta vs tors. theta energy: -3.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -53.174827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.174827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.174827 (E_RNA) where: Base-Base interactions energy: -20.736 where: short stacking energy: -20.645 Base-Backbone interact. energy: -0.001 local terms energy: -32.438007 where: bonds (distance) C4'-P energy: -5.780 bonds (distance) P-C4' energy: -6.549 flat angles C4'-P-C4' energy: -5.746 flat angles P-C4'-P energy: -6.696 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: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -49.579351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.579351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.579351 (E_RNA) where: Base-Base interactions energy: -19.642 where: short stacking energy: -19.642 Base-Backbone interact. energy: -0.313 local terms energy: -29.625092 where: bonds (distance) C4'-P energy: -7.938 bonds (distance) P-C4' energy: -7.035 flat angles C4'-P-C4' energy: -6.204 flat angles P-C4'-P energy: -6.244 tors. eta vs tors. theta energy: -2.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -102.867161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.867161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.867161 (E_RNA) where: Base-Base interactions energy: -67.940 where: short stacking energy: -27.090 Base-Backbone interact. energy: -0.154 local terms energy: -34.772909 where: bonds (distance) C4'-P energy: -8.568 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -6.906 flat angles P-C4'-P energy: -4.392 tors. eta vs tors. theta energy: -4.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -104.484758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.484758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.484758 (E_RNA) where: Base-Base interactions energy: -58.220 where: short stacking energy: -32.098 Base-Backbone interact. energy: -0.015 local terms energy: -46.250146 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -9.767 flat angles C4'-P-C4' energy: -9.322 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -9.234 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: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -66.086001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.086001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.086001 (E_RNA) where: Base-Base interactions energy: -27.478 where: short stacking energy: -24.084 Base-Backbone interact. energy: -0.003 local terms energy: -38.605463 where: bonds (distance) C4'-P energy: -8.392 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -8.401 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -2.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -99.802432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.802432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.802432 (E_RNA) where: Base-Base interactions energy: -64.922 where: short stacking energy: -29.473 Base-Backbone interact. energy: -0.609 local terms energy: -34.270971 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -6.405 flat angles C4'-P-C4' energy: -8.133 flat angles P-C4'-P energy: -6.342 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: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -64.816241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.816241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.816241 (E_RNA) where: Base-Base interactions energy: -30.402 where: short stacking energy: -25.402 Base-Backbone interact. energy: -0.009 local terms energy: -34.405379 where: bonds (distance) C4'-P energy: -8.856 bonds (distance) P-C4' energy: -7.240 flat angles C4'-P-C4' energy: -6.021 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -4.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -75.524749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.524749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.524749 (E_RNA) where: Base-Base interactions energy: -41.301 where: short stacking energy: -27.101 Base-Backbone interact. energy: 1.803 local terms energy: -36.026843 where: bonds (distance) C4'-P energy: -9.784 bonds (distance) P-C4' energy: -6.745 flat angles C4'-P-C4' energy: -8.931 flat angles P-C4'-P energy: -4.152 tors. eta vs tors. theta energy: -6.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -61.344232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.344232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.344232 (E_RNA) where: Base-Base interactions energy: -27.394 where: short stacking energy: -23.280 Base-Backbone interact. energy: -0.736 local terms energy: -33.213757 where: bonds (distance) C4'-P energy: -7.955 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -8.039 flat angles P-C4'-P energy: -4.346 tors. eta vs tors. theta energy: -2.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -61.472282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.472282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.472282 (E_RNA) where: Base-Base interactions energy: -23.485 where: short stacking energy: -23.065 Base-Backbone interact. energy: -0.099 local terms energy: -37.888653 where: bonds (distance) C4'-P energy: -7.863 bonds (distance) P-C4' energy: -8.911 flat angles C4'-P-C4' energy: -6.697 flat angles P-C4'-P energy: -7.024 tors. eta vs tors. theta energy: -7.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -55.026377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.026377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.026377 (E_RNA) where: Base-Base interactions energy: -19.818 where: short stacking energy: -14.644 Base-Backbone interact. energy: -0.305 local terms energy: -34.903575 where: bonds (distance) C4'-P energy: -5.718 bonds (distance) P-C4' energy: -8.700 flat angles C4'-P-C4' energy: -9.800 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -3.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -41.889485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.889485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.889485 (E_RNA) where: Base-Base interactions energy: -13.088 where: short stacking energy: -8.963 Base-Backbone interact. energy: -0.047 local terms energy: -28.754355 where: bonds (distance) C4'-P energy: -8.658 bonds (distance) P-C4' energy: -6.658 flat angles C4'-P-C4' energy: -8.663 flat angles P-C4'-P energy: -3.466 tors. eta vs tors. theta energy: -1.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -102.039689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.039689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.039689 (E_RNA) where: Base-Base interactions energy: -63.548 where: short stacking energy: -35.604 Base-Backbone interact. energy: -0.174 local terms energy: -38.318000 where: bonds (distance) C4'-P energy: -3.595 bonds (distance) P-C4' energy: -9.975 flat angles C4'-P-C4' energy: -8.253 flat angles P-C4'-P energy: -6.842 tors. eta vs tors. theta energy: -9.652 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: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -97.306783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.306783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.306783 (E_RNA) where: Base-Base interactions energy: -67.326 where: short stacking energy: -29.550 Base-Backbone interact. energy: 0.027 local terms energy: -30.008455 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -7.230 flat angles C4'-P-C4' energy: -7.030 flat angles P-C4'-P energy: -1.476 tors. eta vs tors. theta energy: -3.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -92.310418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.310418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.310418 (E_RNA) where: Base-Base interactions energy: -56.911 where: short stacking energy: -24.780 Base-Backbone interact. energy: -0.901 local terms energy: -34.498330 where: bonds (distance) C4'-P energy: -8.074 bonds (distance) P-C4' energy: -9.528 flat angles C4'-P-C4' energy: -10.359 flat angles P-C4'-P energy: -0.996 tors. eta vs tors. theta energy: -5.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -66.267215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.267215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.267215 (E_RNA) where: Base-Base interactions energy: -28.799 where: short stacking energy: -24.518 Base-Backbone interact. energy: -0.113 local terms energy: -37.355329 where: bonds (distance) C4'-P energy: -6.058 bonds (distance) P-C4' energy: -9.305 flat angles C4'-P-C4' energy: -9.833 flat angles P-C4'-P energy: -6.218 tors. eta vs tors. theta energy: -5.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -63.543789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.543789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.543789 (E_RNA) where: Base-Base interactions energy: -26.920 where: short stacking energy: -22.489 Base-Backbone interact. energy: -0.119 local terms energy: -36.503922 where: bonds (distance) C4'-P energy: -6.790 bonds (distance) P-C4' energy: -9.277 flat angles C4'-P-C4' energy: -7.887 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -4.827 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: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -65.451432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.451432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.451432 (E_RNA) where: Base-Base interactions energy: -28.735 where: short stacking energy: -28.735 Base-Backbone interact. energy: -0.006 local terms energy: -36.709860 where: bonds (distance) C4'-P energy: -6.442 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -8.642 flat angles P-C4'-P energy: -5.286 tors. eta vs tors. theta energy: -7.256 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: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -62.516750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.516750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.516750 (E_RNA) where: Base-Base interactions energy: -25.377 where: short stacking energy: -25.377 Base-Backbone interact. energy: -0.001 local terms energy: -37.139651 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -10.000 flat angles C4'-P-C4' energy: -8.560 flat angles P-C4'-P energy: -3.465 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: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -52.295037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.295037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.295037 (E_RNA) where: Base-Base interactions energy: -16.009 where: short stacking energy: -11.191 Base-Backbone interact. energy: -0.041 local terms energy: -36.244303 where: bonds (distance) C4'-P energy: -9.436 bonds (distance) P-C4' energy: -10.376 flat angles C4'-P-C4' energy: -8.419 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -1.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -45.920759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.920759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.920759 (E_RNA) where: Base-Base interactions energy: -11.775 where: short stacking energy: -11.775 Base-Backbone interact. energy: -0.282 local terms energy: -33.864319 where: bonds (distance) C4'-P energy: -8.373 bonds (distance) P-C4' energy: -9.809 flat angles C4'-P-C4' energy: -7.711 flat angles P-C4'-P energy: -6.250 tors. eta vs tors. theta energy: -1.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -52.336118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.336118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.336118 (E_RNA) where: Base-Base interactions energy: -24.188 where: short stacking energy: -23.761 Base-Backbone interact. energy: 0.422 local terms energy: -28.569208 where: bonds (distance) C4'-P energy: -6.642 bonds (distance) P-C4' energy: -6.288 flat angles C4'-P-C4' energy: -4.350 flat angles P-C4'-P energy: -4.171 tors. eta vs tors. theta energy: -7.117 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: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -105.467971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.467971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.467971 (E_RNA) where: Base-Base interactions energy: -62.379 where: short stacking energy: -31.097 Base-Backbone interact. energy: -0.001 local terms energy: -43.088160 where: bonds (distance) C4'-P energy: -9.031 bonds (distance) P-C4' energy: -9.200 flat angles C4'-P-C4' energy: -8.907 flat angles P-C4'-P energy: -8.159 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: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -103.978450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.978450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.978450 (E_RNA) where: Base-Base interactions energy: -62.365 where: short stacking energy: -30.295 Base-Backbone interact. energy: -0.000 local terms energy: -41.613343 where: bonds (distance) C4'-P energy: -7.714 bonds (distance) P-C4' energy: -8.629 flat angles C4'-P-C4' energy: -10.716 flat angles P-C4'-P energy: -5.136 tors. eta vs tors. theta energy: -9.419 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: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -101.423989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.423989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.423989 (E_RNA) where: Base-Base interactions energy: -64.046 where: short stacking energy: -37.198 Base-Backbone interact. energy: -0.032 local terms energy: -37.345107 where: bonds (distance) C4'-P energy: -9.113 bonds (distance) P-C4' energy: -6.738 flat angles C4'-P-C4' energy: -8.901 flat angles P-C4'-P energy: -4.586 tors. eta vs tors. theta energy: -8.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -64.444981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.444981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.444981 (E_RNA) where: Base-Base interactions energy: -26.751 where: short stacking energy: -26.751 Base-Backbone interact. energy: -0.139 local terms energy: -37.554593 where: bonds (distance) C4'-P energy: -6.214 bonds (distance) P-C4' energy: -8.653 flat angles C4'-P-C4' energy: -8.202 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -5.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -69.887697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.887697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.887697 (E_RNA) where: Base-Base interactions energy: -27.726 where: short stacking energy: -26.077 Base-Backbone interact. energy: -0.001 local terms energy: -42.160715 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -10.908 flat angles C4'-P-C4' energy: -9.670 flat angles P-C4'-P energy: -6.075 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: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -62.190929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.190929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.190929 (E_RNA) where: Base-Base interactions energy: -31.432 where: short stacking energy: -20.112 Base-Backbone interact. energy: -0.002 local terms energy: -30.756143 where: bonds (distance) C4'-P energy: -7.612 bonds (distance) P-C4' energy: -6.569 flat angles C4'-P-C4' energy: -4.057 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -4.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -59.897189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.897189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.897189 (E_RNA) where: Base-Base interactions energy: -29.369 where: short stacking energy: -26.968 Base-Backbone interact. energy: -0.050 local terms energy: -30.478567 where: bonds (distance) C4'-P energy: -6.634 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -8.339 flat angles P-C4'-P energy: -4.236 tors. eta vs tors. theta energy: -2.135 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: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -63.928195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.928195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.928195 (E_RNA) where: Base-Base interactions energy: -27.148 where: short stacking energy: -26.301 Base-Backbone interact. energy: -0.018 local terms energy: -36.762087 where: bonds (distance) C4'-P energy: -8.347 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -6.381 flat angles P-C4'-P energy: -6.238 tors. eta vs tors. theta energy: -4.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -51.726004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.726004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.726004 (E_RNA) where: Base-Base interactions energy: -19.281 where: short stacking energy: -11.067 Base-Backbone interact. energy: 0.530 local terms energy: -32.974688 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -6.510 flat angles P-C4'-P energy: -6.067 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: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -54.530346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.530346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.530346 (E_RNA) where: Base-Base interactions energy: -21.411 where: short stacking energy: -21.411 Base-Backbone interact. energy: -0.094 local terms energy: -33.025724 where: bonds (distance) C4'-P energy: -8.509 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -9.765 flat angles P-C4'-P energy: -1.141 tors. eta vs tors. theta energy: -2.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -106.667753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.667753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.667753 (E_RNA) where: Base-Base interactions energy: -66.419 where: short stacking energy: -38.354 Base-Backbone interact. energy: -0.001 local terms energy: -40.247740 where: bonds (distance) C4'-P energy: -7.644 bonds (distance) P-C4' energy: -8.697 flat angles C4'-P-C4' energy: -11.078 flat angles P-C4'-P energy: -4.161 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: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -93.996394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.996394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.996394 (E_RNA) where: Base-Base interactions energy: -55.930 where: short stacking energy: -26.773 Base-Backbone interact. energy: -0.029 local terms energy: -38.038084 where: bonds (distance) C4'-P energy: -6.741 bonds (distance) P-C4' energy: -9.669 flat angles C4'-P-C4' energy: -6.988 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -7.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -79.145509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.145509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.145509 (E_RNA) where: Base-Base interactions energy: -40.042 where: short stacking energy: -29.954 Base-Backbone interact. energy: -0.000 local terms energy: -39.103025 where: bonds (distance) C4'-P energy: -6.128 bonds (distance) P-C4' energy: -10.645 flat angles C4'-P-C4' energy: -8.920 flat angles P-C4'-P energy: -4.521 tors. eta vs tors. theta energy: -8.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -98.184518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.184518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.184518 (E_RNA) where: Base-Base interactions energy: -57.710 where: short stacking energy: -25.867 Base-Backbone interact. energy: -0.021 local terms energy: -40.454200 where: bonds (distance) C4'-P energy: -8.049 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -7.877 flat angles P-C4'-P energy: -5.948 tors. eta vs tors. theta energy: -7.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -69.523872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.523872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.523872 (E_RNA) where: Base-Base interactions energy: -34.719 where: short stacking energy: -34.527 Base-Backbone interact. energy: -0.000 local terms energy: -34.804241 where: bonds (distance) C4'-P energy: -5.726 bonds (distance) P-C4' energy: -5.163 flat angles C4'-P-C4' energy: -9.451 flat angles P-C4'-P energy: -6.168 tors. eta vs tors. theta energy: -8.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -60.235404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.235404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.235404 (E_RNA) where: Base-Base interactions energy: -27.944 where: short stacking energy: -25.663 Base-Backbone interact. energy: -0.004 local terms energy: -32.286942 where: bonds (distance) C4'-P energy: -6.004 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -7.716 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -2.179 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: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -59.964517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.964517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.964517 (E_RNA) where: Base-Base interactions energy: -27.471 where: short stacking energy: -16.029 Base-Backbone interact. energy: -0.340 local terms energy: -32.153676 where: bonds (distance) C4'-P energy: -8.596 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -8.626 flat angles P-C4'-P energy: -3.902 tors. eta vs tors. theta energy: -1.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -57.720004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.720004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.720004 (E_RNA) where: Base-Base interactions energy: -22.318 where: short stacking energy: -17.415 Base-Backbone interact. energy: -0.037 local terms energy: -35.365442 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -9.404 flat angles C4'-P-C4' energy: -4.609 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -4.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -54.954236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.954236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.954236 (E_RNA) where: Base-Base interactions energy: -24.496 where: short stacking energy: -19.505 Base-Backbone interact. energy: -0.001 local terms energy: -30.457059 where: bonds (distance) C4'-P energy: -9.134 bonds (distance) P-C4' energy: -9.796 flat angles C4'-P-C4' energy: -5.751 flat angles P-C4'-P energy: -3.042 tors. eta vs tors. theta energy: -2.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -46.310393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.310393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.310393 (E_RNA) where: Base-Base interactions energy: -17.712 where: short stacking energy: -13.339 Base-Backbone interact. energy: -0.296 local terms energy: -28.302763 where: bonds (distance) C4'-P energy: -6.020 bonds (distance) P-C4' energy: -9.538 flat angles C4'-P-C4' energy: -7.467 flat angles P-C4'-P energy: -3.146 tors. eta vs tors. theta energy: -2.131 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: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -107.492947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.492947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.492947 (E_RNA) where: Base-Base interactions energy: -66.917 where: short stacking energy: -35.420 Base-Backbone interact. energy: -0.002 local terms energy: -40.573806 where: bonds (distance) C4'-P energy: -8.972 bonds (distance) P-C4' energy: -10.652 flat angles C4'-P-C4' energy: -6.687 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -6.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -74.419680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.419680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.419680 (E_RNA) where: Base-Base interactions energy: -36.987 where: short stacking energy: -31.931 Base-Backbone interact. energy: -0.001 local terms energy: -37.432460 where: bonds (distance) C4'-P energy: -9.415 bonds (distance) P-C4' energy: -6.178 flat angles C4'-P-C4' energy: -6.839 flat angles P-C4'-P energy: -5.954 tors. eta vs tors. theta energy: -9.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -96.651732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.651732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.651732 (E_RNA) where: Base-Base interactions energy: -58.023 where: short stacking energy: -31.750 Base-Backbone interact. energy: -0.028 local terms energy: -38.600128 where: bonds (distance) C4'-P energy: -7.958 bonds (distance) P-C4' energy: -10.197 flat angles C4'-P-C4' energy: -6.928 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -6.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -92.032371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.032371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.032371 (E_RNA) where: Base-Base interactions energy: -54.432 where: short stacking energy: -29.734 Base-Backbone interact. energy: -0.001 local terms energy: -37.599326 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -7.573 flat angles C4'-P-C4' energy: -8.554 flat angles P-C4'-P energy: -4.217 tors. eta vs tors. theta energy: -7.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -63.256096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.256096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.256096 (E_RNA) where: Base-Base interactions energy: -28.880 where: short stacking energy: -27.003 Base-Backbone interact. energy: -0.357 local terms energy: -34.019734 where: bonds (distance) C4'-P energy: -6.459 bonds (distance) P-C4' energy: -9.024 flat angles C4'-P-C4' energy: -8.933 flat angles P-C4'-P energy: -4.384 tors. eta vs tors. theta energy: -5.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -55.019231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.019231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.019231 (E_RNA) where: Base-Base interactions energy: -24.451 where: short stacking energy: -22.955 Base-Backbone interact. energy: -0.002 local terms energy: -30.567106 where: bonds (distance) C4'-P energy: -6.671 bonds (distance) P-C4' energy: -8.604 flat angles C4'-P-C4' energy: -8.641 flat angles P-C4'-P energy: -4.145 tors. eta vs tors. theta energy: -2.507 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: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -53.489441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.489441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.489441 (E_RNA) where: Base-Base interactions energy: -22.776 where: short stacking energy: -17.636 Base-Backbone interact. energy: -0.102 local terms energy: -30.610551 where: bonds (distance) C4'-P energy: -7.818 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -6.842 flat angles P-C4'-P energy: -4.884 tors. eta vs tors. theta energy: -2.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -53.031194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.031194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.031194 (E_RNA) where: Base-Base interactions energy: -19.048 where: short stacking energy: -19.048 Base-Backbone interact. energy: -0.078 local terms energy: -33.905916 where: bonds (distance) C4'-P energy: -9.113 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -8.042 flat angles P-C4'-P energy: -4.111 tors. eta vs tors. theta energy: -3.767 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: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -47.490769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.490769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.490769 (E_RNA) where: Base-Base interactions energy: -14.522 where: short stacking energy: -14.197 Base-Backbone interact. energy: -0.000 local terms energy: -32.968868 where: bonds (distance) C4'-P energy: -8.119 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -9.147 flat angles P-C4'-P energy: -5.587 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: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -46.343778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.343778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.343778 (E_RNA) where: Base-Base interactions energy: -17.280 where: short stacking energy: -17.106 Base-Backbone interact. energy: 0.156 local terms energy: -29.220136 where: bonds (distance) C4'-P energy: -5.148 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -7.393 flat angles P-C4'-P energy: -5.577 tors. eta vs tors. theta energy: -1.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -105.571128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.571128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.571128 (E_RNA) where: Base-Base interactions energy: -62.245 where: short stacking energy: -35.004 Base-Backbone interact. energy: -0.158 local terms energy: -43.168669 where: bonds (distance) C4'-P energy: -7.673 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -9.606 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -9.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -87.028333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.028333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.028333 (E_RNA) where: Base-Base interactions energy: -43.106 where: short stacking energy: -28.352 Base-Backbone interact. energy: -0.347 local terms energy: -43.575966 where: bonds (distance) C4'-P energy: -7.602 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -8.568 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -9.292 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: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -98.167609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.167609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.167609 (E_RNA) where: Base-Base interactions energy: -55.252 where: short stacking energy: -30.798 Base-Backbone interact. energy: -0.006 local terms energy: -42.909709 where: bonds (distance) C4'-P energy: -8.649 bonds (distance) P-C4' energy: -8.460 flat angles C4'-P-C4' energy: -9.435 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -9.275 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: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -95.250645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.250645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.250645 (E_RNA) where: Base-Base interactions energy: -58.858 where: short stacking energy: -28.721 Base-Backbone interact. energy: 0.785 local terms energy: -37.177755 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -8.524 flat angles C4'-P-C4' energy: -8.462 flat angles P-C4'-P energy: -4.904 tors. eta vs tors. theta energy: -6.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -61.138973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.138973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.138973 (E_RNA) where: Base-Base interactions energy: -26.510 where: short stacking energy: -25.632 Base-Backbone interact. energy: -0.017 local terms energy: -34.611690 where: bonds (distance) C4'-P energy: -4.646 bonds (distance) P-C4' energy: -7.420 flat angles C4'-P-C4' energy: -7.892 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -70.914183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.914183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.914183 (E_RNA) where: Base-Base interactions energy: -33.130 where: short stacking energy: -29.901 Base-Backbone interact. energy: -0.002 local terms energy: -37.781803 where: bonds (distance) C4'-P energy: -5.966 bonds (distance) P-C4' energy: -8.820 flat angles C4'-P-C4' energy: -7.752 flat angles P-C4'-P energy: -5.190 tors. eta vs tors. theta energy: -10.054 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: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -62.731074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.731074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.731074 (E_RNA) where: Base-Base interactions energy: -30.940 where: short stacking energy: -20.116 Base-Backbone interact. energy: -0.010 local terms energy: -31.780237 where: bonds (distance) C4'-P energy: -8.100 bonds (distance) P-C4' energy: -10.380 flat angles C4'-P-C4' energy: -9.003 flat angles P-C4'-P energy: -1.146 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: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -53.534304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.534304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.534304 (E_RNA) where: Base-Base interactions energy: -17.882 where: short stacking energy: -17.882 Base-Backbone interact. energy: -0.009 local terms energy: -35.643210 where: bonds (distance) C4'-P energy: -8.347 bonds (distance) P-C4' energy: -8.273 flat angles C4'-P-C4' energy: -8.056 flat angles P-C4'-P energy: -8.630 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: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -54.681297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.681297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.681297 (E_RNA) where: Base-Base interactions energy: -21.808 where: short stacking energy: -21.808 Base-Backbone interact. energy: -0.064 local terms energy: -32.809611 where: bonds (distance) C4'-P energy: -8.617 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -4.655 flat angles P-C4'-P energy: -3.730 tors. eta vs tors. theta energy: -5.622 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: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -52.899272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.899272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.899272 (E_RNA) where: Base-Base interactions energy: -19.090 where: short stacking energy: -15.304 Base-Backbone interact. energy: -0.460 local terms energy: -33.349802 where: bonds (distance) C4'-P energy: -7.432 bonds (distance) P-C4' energy: -10.852 flat angles C4'-P-C4' energy: -8.125 flat angles P-C4'-P energy: -1.867 tors. eta vs tors. theta energy: -5.074 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: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -114.883409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.883409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.883409 (E_RNA) where: Base-Base interactions energy: -72.953 where: short stacking energy: -39.395 Base-Backbone interact. energy: -0.005 local terms energy: -41.926033 where: bonds (distance) C4'-P energy: -5.565 bonds (distance) P-C4' energy: -10.581 flat angles C4'-P-C4' energy: -7.834 flat angles P-C4'-P energy: -7.471 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: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -100.868373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.868373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.868373 (E_RNA) where: Base-Base interactions energy: -56.109 where: short stacking energy: -28.268 Base-Backbone interact. energy: 0.161 local terms energy: -44.921162 where: bonds (distance) C4'-P energy: -9.473 bonds (distance) P-C4' energy: -9.020 flat angles C4'-P-C4' energy: -9.748 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: -10.032 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: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -76.278841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.278841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.278841 (E_RNA) where: Base-Base interactions energy: -37.100 where: short stacking energy: -24.375 Base-Backbone interact. energy: -0.077 local terms energy: -39.101624 where: bonds (distance) C4'-P energy: -8.898 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -10.559 flat angles P-C4'-P energy: -5.367 tors. eta vs tors. theta energy: -3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -104.226834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.226834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.226834 (E_RNA) where: Base-Base interactions energy: -64.659 where: short stacking energy: -27.267 Base-Backbone interact. energy: -1.052 local terms energy: -38.516040 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -8.598 flat angles C4'-P-C4' energy: -9.751 flat angles P-C4'-P energy: -6.622 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: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -65.815850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.815850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.815850 (E_RNA) where: Base-Base interactions energy: -25.700 where: short stacking energy: -24.936 Base-Backbone interact. energy: -1.544 local terms energy: -38.571788 where: bonds (distance) C4'-P energy: -8.074 bonds (distance) P-C4' energy: -7.433 flat angles C4'-P-C4' energy: -8.996 flat angles P-C4'-P energy: -7.562 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: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -54.711302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.711302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.711302 (E_RNA) where: Base-Base interactions energy: -23.746 where: short stacking energy: -21.646 Base-Backbone interact. energy: -0.159 local terms energy: -30.806382 where: bonds (distance) C4'-P energy: -7.842 bonds (distance) P-C4' energy: -9.524 flat angles C4'-P-C4' energy: -8.800 flat angles P-C4'-P energy: -3.385 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: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -55.628899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.628899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.628899 (E_RNA) where: Base-Base interactions energy: -24.915 where: short stacking energy: -10.472 Base-Backbone interact. energy: -0.106 local terms energy: -30.607289 where: bonds (distance) C4'-P energy: -9.887 bonds (distance) P-C4' energy: -6.530 flat angles C4'-P-C4' energy: -8.441 flat angles P-C4'-P energy: -5.902 tors. eta vs tors. theta energy: 0.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -50.858526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.858526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.858526 (E_RNA) where: Base-Base interactions energy: -21.597 where: short stacking energy: -14.260 Base-Backbone interact. energy: 1.109 local terms energy: -30.371256 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -9.629 flat angles C4'-P-C4' energy: -8.117 flat angles P-C4'-P energy: -2.628 tors. eta vs tors. theta energy: -0.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -47.656696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.656696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.656696 (E_RNA) where: Base-Base interactions energy: -17.214 where: short stacking energy: -15.437 Base-Backbone interact. energy: -0.344 local terms energy: -30.098208 where: bonds (distance) C4'-P energy: -7.974 bonds (distance) P-C4' energy: -9.313 flat angles C4'-P-C4' energy: -7.359 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: 0.963 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: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -50.433935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.433935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.433935 (E_RNA) where: Base-Base interactions energy: -19.705 where: short stacking energy: -16.575 Base-Backbone interact. energy: -0.254 local terms energy: -30.474834 where: bonds (distance) C4'-P energy: -6.413 bonds (distance) P-C4' energy: -9.344 flat angles C4'-P-C4' energy: -5.728 flat angles P-C4'-P energy: -7.428 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: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -113.026522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.026522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.026522 (E_RNA) where: Base-Base interactions energy: -66.113 where: short stacking energy: -38.080 Base-Backbone interact. energy: -0.003 local terms energy: -46.910328 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -10.334 flat angles C4'-P-C4' energy: -7.763 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -10.640 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: 342 Temperature: 0.950000 Total energy: -97.216821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.216821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.216821 (E_RNA) where: Base-Base interactions energy: -53.669 where: short stacking energy: -28.939 Base-Backbone interact. energy: -0.658 local terms energy: -42.889251 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -9.806 flat angles C4'-P-C4' energy: -9.545 flat angles P-C4'-P energy: -5.504 tors. eta vs tors. theta energy: -7.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -98.721520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.721520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.721520 (E_RNA) where: Base-Base interactions energy: -57.880 where: short stacking energy: -26.122 Base-Backbone interact. energy: -0.015 local terms energy: -40.826846 where: bonds (distance) C4'-P energy: -9.065 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -9.194 flat angles P-C4'-P energy: -6.745 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: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -80.681304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.681304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.681304 (E_RNA) where: Base-Base interactions energy: -45.621 where: short stacking energy: -26.954 Base-Backbone interact. energy: -0.231 local terms energy: -34.829371 where: bonds (distance) C4'-P energy: -7.506 bonds (distance) P-C4' energy: -7.781 flat angles C4'-P-C4' energy: -9.485 flat angles P-C4'-P energy: -6.700 tors. eta vs tors. theta energy: -3.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -61.869839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.869839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.869839 (E_RNA) where: Base-Base interactions energy: -22.376 where: short stacking energy: -17.896 Base-Backbone interact. energy: -0.096 local terms energy: -39.397386 where: bonds (distance) C4'-P energy: -10.392 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -6.363 flat angles P-C4'-P energy: -6.312 tors. eta vs tors. theta energy: -5.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -71.800181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.800181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.800181 (E_RNA) where: Base-Base interactions energy: -29.089 where: short stacking energy: -28.399 Base-Backbone interact. energy: -0.000 local terms energy: -42.710240 where: bonds (distance) C4'-P energy: -8.898 bonds (distance) P-C4' energy: -7.057 flat angles C4'-P-C4' energy: -9.773 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -8.418 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: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -48.573812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.573812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.573812 (E_RNA) where: Base-Base interactions energy: -19.723 where: short stacking energy: -19.723 Base-Backbone interact. energy: -0.009 local terms energy: -28.842321 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -6.218 flat angles C4'-P-C4' energy: -6.015 flat angles P-C4'-P energy: -4.558 tors. eta vs tors. theta energy: -2.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -59.330961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.330961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.330961 (E_RNA) where: Base-Base interactions energy: -22.890 where: short stacking energy: -16.404 Base-Backbone interact. energy: -0.359 local terms energy: -36.082363 where: bonds (distance) C4'-P energy: -9.415 bonds (distance) P-C4' energy: -6.674 flat angles C4'-P-C4' energy: -7.555 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: -6.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -43.422418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.422418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.422418 (E_RNA) where: Base-Base interactions energy: -11.106 where: short stacking energy: -11.106 Base-Backbone interact. energy: -0.011 local terms energy: -32.305003 where: bonds (distance) C4'-P energy: -5.291 bonds (distance) P-C4' energy: -9.696 flat angles C4'-P-C4' energy: -9.811 flat angles P-C4'-P energy: -6.491 tors. eta vs tors. theta energy: -1.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -47.240032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.240032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.240032 (E_RNA) where: Base-Base interactions energy: -24.605 where: short stacking energy: -13.721 Base-Backbone interact. energy: -0.028 local terms energy: -22.607077 where: bonds (distance) C4'-P energy: -5.793 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -4.196 flat angles P-C4'-P energy: -3.796 tors. eta vs tors. theta energy: -0.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -106.797140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.797140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.797140 (E_RNA) where: Base-Base interactions energy: -64.085 where: short stacking energy: -36.424 Base-Backbone interact. energy: -0.003 local terms energy: -42.708887 where: bonds (distance) C4'-P energy: -8.580 bonds (distance) P-C4' energy: -10.380 flat angles C4'-P-C4' energy: -10.014 flat angles P-C4'-P energy: -4.233 tors. eta vs tors. theta energy: -9.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -94.036193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.036193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.036193 (E_RNA) where: Base-Base interactions energy: -55.061 where: short stacking energy: -30.842 Base-Backbone interact. energy: -0.021 local terms energy: -38.954949 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -11.603 flat angles C4'-P-C4' energy: -9.953 flat angles P-C4'-P energy: -3.927 tors. eta vs tors. theta energy: -4.459 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: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -93.194738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.194738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.194738 (E_RNA) where: Base-Base interactions energy: -51.721 where: short stacking energy: -27.361 Base-Backbone interact. energy: -0.477 local terms energy: -40.997198 where: bonds (distance) C4'-P energy: -9.307 bonds (distance) P-C4' energy: -11.603 flat angles C4'-P-C4' energy: -7.869 flat angles P-C4'-P energy: -4.188 tors. eta vs tors. theta energy: -8.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -70.697915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.697915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.697915 (E_RNA) where: Base-Base interactions energy: -32.891 where: short stacking energy: -32.891 Base-Backbone interact. energy: -0.001 local terms energy: -37.805846 where: bonds (distance) C4'-P energy: -8.617 bonds (distance) P-C4' energy: -10.233 flat angles C4'-P-C4' energy: -7.720 flat angles P-C4'-P energy: -5.390 tors. eta vs tors. theta energy: -5.845 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: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -65.241766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.241766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.241766 (E_RNA) where: Base-Base interactions energy: -31.181 where: short stacking energy: -29.572 Base-Backbone interact. energy: -0.000 local terms energy: -34.060979 where: bonds (distance) C4'-P energy: -7.632 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -9.653 flat angles P-C4'-P energy: -2.816 tors. eta vs tors. theta energy: -4.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -64.106620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.106620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.106620 (E_RNA) where: Base-Base interactions energy: -28.879 where: short stacking energy: -24.874 Base-Backbone interact. energy: 1.433 local terms energy: -36.661585 where: bonds (distance) C4'-P energy: -8.331 bonds (distance) P-C4' energy: -9.267 flat angles C4'-P-C4' energy: -6.488 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: -6.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -56.876462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.876462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.876462 (E_RNA) where: Base-Base interactions energy: -24.646 where: short stacking energy: -24.646 Base-Backbone interact. energy: -0.006 local terms energy: -32.224452 where: bonds (distance) C4'-P energy: -9.158 bonds (distance) P-C4' energy: -7.030 flat angles C4'-P-C4' energy: -9.597 flat angles P-C4'-P energy: -3.982 tors. eta vs tors. theta energy: -2.458 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: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -53.094065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.094065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.094065 (E_RNA) where: Base-Base interactions energy: -26.769 where: short stacking energy: -13.302 Base-Backbone interact. energy: -0.083 local terms energy: -26.241533 where: bonds (distance) C4'-P energy: -7.005 bonds (distance) P-C4' energy: -9.491 flat angles C4'-P-C4' energy: -8.184 flat angles P-C4'-P energy: -3.438 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: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -50.485552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.485552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.485552 (E_RNA) where: Base-Base interactions energy: -21.137 where: short stacking energy: -21.137 Base-Backbone interact. energy: -0.071 local terms energy: -29.277330 where: bonds (distance) C4'-P energy: -7.147 bonds (distance) P-C4' energy: -6.174 flat angles C4'-P-C4' energy: -8.122 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: -1.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -52.167051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.167051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.167051 (E_RNA) where: Base-Base interactions energy: -14.269 where: short stacking energy: -14.269 Base-Backbone interact. energy: -0.227 local terms energy: -37.671021 where: bonds (distance) C4'-P energy: -8.865 bonds (distance) P-C4' energy: -10.119 flat angles C4'-P-C4' energy: -9.684 flat angles P-C4'-P energy: -6.366 tors. eta vs tors. theta energy: -2.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -93.102539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.102539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.102539 (E_RNA) where: Base-Base interactions energy: -54.529 where: short stacking energy: -25.349 Base-Backbone interact. energy: -0.687 local terms energy: -37.886914 where: bonds (distance) C4'-P energy: -7.420 bonds (distance) P-C4' energy: -8.224 flat angles C4'-P-C4' energy: -8.543 flat angles P-C4'-P energy: -5.174 tors. eta vs tors. theta energy: -8.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -101.272301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.272301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.272301 (E_RNA) where: Base-Base interactions energy: -61.995 where: short stacking energy: -28.324 Base-Backbone interact. energy: 0.538 local terms energy: -39.815586 where: bonds (distance) C4'-P energy: -9.304 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -5.646 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -7.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -99.169608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.169608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.169608 (E_RNA) where: Base-Base interactions energy: -59.376 where: short stacking energy: -27.467 Base-Backbone interact. energy: -0.473 local terms energy: -39.321038 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -10.327 flat angles C4'-P-C4' energy: -6.031 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: -8.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -65.649461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.649461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.649461 (E_RNA) where: Base-Base interactions energy: -28.795 where: short stacking energy: -25.855 Base-Backbone interact. energy: 0.109 local terms energy: -36.963295 where: bonds (distance) C4'-P energy: -6.745 bonds (distance) P-C4' energy: -10.910 flat angles C4'-P-C4' energy: -8.569 flat angles P-C4'-P energy: -3.813 tors. eta vs tors. theta energy: -6.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -62.873932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.873932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.873932 (E_RNA) where: Base-Base interactions energy: -29.488 where: short stacking energy: -22.865 Base-Backbone interact. energy: -0.108 local terms energy: -33.277995 where: bonds (distance) C4'-P energy: -7.462 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -7.451 flat angles P-C4'-P energy: -5.436 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: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -54.689077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.689077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.689077 (E_RNA) where: Base-Base interactions energy: -19.631 where: short stacking energy: -19.631 Base-Backbone interact. energy: -0.691 local terms energy: -34.367482 where: bonds (distance) C4'-P energy: -7.297 bonds (distance) P-C4' energy: -9.034 flat angles C4'-P-C4' energy: -8.883 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -2.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -56.719955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.719955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.719955 (E_RNA) where: Base-Base interactions energy: -32.150 where: short stacking energy: -23.904 Base-Backbone interact. energy: -0.119 local terms energy: -24.451542 where: bonds (distance) C4'-P energy: -5.052 bonds (distance) P-C4' energy: -4.976 flat angles C4'-P-C4' energy: -4.773 flat angles P-C4'-P energy: -7.005 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: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -55.398203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.398203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.398203 (E_RNA) where: Base-Base interactions energy: -20.395 where: short stacking energy: -20.395 Base-Backbone interact. energy: -0.015 local terms energy: -34.988403 where: bonds (distance) C4'-P energy: -5.586 bonds (distance) P-C4' energy: -9.013 flat angles C4'-P-C4' energy: -9.904 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -2.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -55.934094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.934094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.934094 (E_RNA) where: Base-Base interactions energy: -24.202 where: short stacking energy: -24.202 Base-Backbone interact. energy: -0.006 local terms energy: -31.725728 where: bonds (distance) C4'-P energy: -7.912 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -6.585 flat angles P-C4'-P energy: -5.394 tors. eta vs tors. theta energy: -4.479 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: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -56.162664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.162664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.162664 (E_RNA) where: Base-Base interactions energy: -27.606 where: short stacking energy: -16.761 Base-Backbone interact. energy: 2.795 local terms energy: -31.351000 where: bonds (distance) C4'-P energy: -7.105 bonds (distance) P-C4' energy: -8.133 flat angles C4'-P-C4' energy: -9.230 flat angles P-C4'-P energy: -6.030 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: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -89.913591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.913591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.913591 (E_RNA) where: Base-Base interactions energy: -52.990 where: short stacking energy: -23.771 Base-Backbone interact. energy: -0.001 local terms energy: -36.921636 where: bonds (distance) C4'-P energy: -8.819 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -8.595 flat angles P-C4'-P energy: -5.115 tors. eta vs tors. theta energy: -5.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -99.323266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.323266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.323266 (E_RNA) where: Base-Base interactions energy: -59.230 where: short stacking energy: -30.603 Base-Backbone interact. energy: 1.415 local terms energy: -41.507336 where: bonds (distance) C4'-P energy: -5.934 bonds (distance) P-C4' energy: -10.230 flat angles C4'-P-C4' energy: -9.329 flat angles P-C4'-P energy: -5.384 tors. eta vs tors. theta energy: -10.631 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: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -96.400208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.400208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.400208 (E_RNA) where: Base-Base interactions energy: -55.956 where: short stacking energy: -26.256 Base-Backbone interact. energy: -0.265 local terms energy: -40.180012 where: bonds (distance) C4'-P energy: -8.293 bonds (distance) P-C4' energy: -10.828 flat angles C4'-P-C4' energy: -8.388 flat angles P-C4'-P energy: -4.936 tors. eta vs tors. theta energy: -7.736 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: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -73.523759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.523759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.523759 (E_RNA) where: Base-Base interactions energy: -32.164 where: short stacking energy: -28.557 Base-Backbone interact. energy: -0.192 local terms energy: -41.167606 where: bonds (distance) C4'-P energy: -8.099 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -8.258 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: -7.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -62.960161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.960161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.960161 (E_RNA) where: Base-Base interactions energy: -24.550 where: short stacking energy: -24.550 Base-Backbone interact. energy: -0.000 local terms energy: -38.409453 where: bonds (distance) C4'-P energy: -7.991 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -10.245 flat angles P-C4'-P energy: -6.058 tors. eta vs tors. theta energy: -2.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -57.453311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.453311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.453311 (E_RNA) where: Base-Base interactions energy: -24.255 where: short stacking energy: -4.026 Base-Backbone interact. energy: -0.318 local terms energy: -32.879446 where: bonds (distance) C4'-P energy: -6.501 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -10.093 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: 1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -57.293520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.293520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.293520 (E_RNA) where: Base-Base interactions energy: -18.814 where: short stacking energy: -18.110 Base-Backbone interact. energy: -0.083 local terms energy: -38.395744 where: bonds (distance) C4'-P energy: -8.740 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -7.959 flat angles P-C4'-P energy: -3.470 tors. eta vs tors. theta energy: -8.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -63.517013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.517013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.517013 (E_RNA) where: Base-Base interactions energy: -27.703 where: short stacking energy: -25.908 Base-Backbone interact. energy: -0.151 local terms energy: -35.662745 where: bonds (distance) C4'-P energy: -6.431 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -9.207 flat angles P-C4'-P energy: -4.333 tors. eta vs tors. theta energy: -5.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -48.862227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.862227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.862227 (E_RNA) where: Base-Base interactions energy: -13.676 where: short stacking energy: -13.065 Base-Backbone interact. energy: -0.188 local terms energy: -34.998601 where: bonds (distance) C4'-P energy: -8.873 bonds (distance) P-C4' energy: -10.818 flat angles C4'-P-C4' energy: -10.142 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: 1.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -48.278984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.278984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.278984 (E_RNA) where: Base-Base interactions energy: -20.516 where: short stacking energy: -12.429 Base-Backbone interact. energy: -0.155 local terms energy: -27.608247 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -8.524 flat angles C4'-P-C4' energy: -6.780 flat angles P-C4'-P energy: -0.626 tors. eta vs tors. theta energy: -1.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -106.840577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.840577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.840577 (E_RNA) where: Base-Base interactions energy: -64.207 where: short stacking energy: -35.635 Base-Backbone interact. energy: -0.002 local terms energy: -42.631115 where: bonds (distance) C4'-P energy: -9.536 bonds (distance) P-C4' energy: -9.865 flat angles C4'-P-C4' energy: -8.399 flat angles P-C4'-P energy: -6.737 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: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -86.613284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.613284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.613284 (E_RNA) where: Base-Base interactions energy: -48.614 where: short stacking energy: -27.859 Base-Backbone interact. energy: -0.001 local terms energy: -37.998505 where: bonds (distance) C4'-P energy: -7.283 bonds (distance) P-C4' energy: -10.669 flat angles C4'-P-C4' energy: -8.451 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -5.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -92.916840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.916840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.916840 (E_RNA) where: Base-Base interactions energy: -52.935 where: short stacking energy: -27.304 Base-Backbone interact. energy: -0.109 local terms energy: -39.873197 where: bonds (distance) C4'-P energy: -6.261 bonds (distance) P-C4' energy: -8.394 flat angles C4'-P-C4' energy: -9.988 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -7.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -71.794857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.794857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.794857 (E_RNA) where: Base-Base interactions energy: -42.176 where: short stacking energy: -28.601 Base-Backbone interact. energy: -0.183 local terms energy: -29.435870 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -6.365 flat angles P-C4'-P energy: -2.465 tors. eta vs tors. theta energy: -2.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -70.976669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.976669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.976669 (E_RNA) where: Base-Base interactions energy: -35.986 where: short stacking energy: -25.275 Base-Backbone interact. energy: -0.043 local terms energy: -34.947782 where: bonds (distance) C4'-P energy: -10.533 bonds (distance) P-C4' energy: -10.687 flat angles C4'-P-C4' energy: -8.432 flat angles P-C4'-P energy: -0.167 tors. eta vs tors. theta energy: -5.129 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: 346 Temperature: 1.150000 Total energy: -61.921199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.921199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.921199 (E_RNA) where: Base-Base interactions energy: -25.084 where: short stacking energy: -25.084 Base-Backbone interact. energy: -0.113 local terms energy: -36.723823 where: bonds (distance) C4'-P energy: -9.204 bonds (distance) P-C4' energy: -6.436 flat angles C4'-P-C4' energy: -10.028 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: -3.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -53.762840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.762840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.762840 (E_RNA) where: Base-Base interactions energy: -16.611 where: short stacking energy: -16.111 Base-Backbone interact. energy: -0.023 local terms energy: -37.127976 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -10.880 flat angles C4'-P-C4' energy: -7.971 flat angles P-C4'-P energy: -7.152 tors. eta vs tors. theta energy: -3.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -51.595276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.595276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.595276 (E_RNA) where: Base-Base interactions energy: -23.066 where: short stacking energy: -23.066 Base-Backbone interact. energy: -0.156 local terms energy: -28.372774 where: bonds (distance) C4'-P energy: -4.365 bonds (distance) P-C4' energy: -11.081 flat angles C4'-P-C4' energy: -7.235 flat angles P-C4'-P energy: -4.702 tors. eta vs tors. theta energy: -0.990 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: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -58.036680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.036680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.036680 (E_RNA) where: Base-Base interactions energy: -35.677 where: short stacking energy: -19.862 Base-Backbone interact. energy: -0.131 local terms energy: -22.228690 where: bonds (distance) C4'-P energy: -7.726 bonds (distance) P-C4' energy: -6.767 flat angles C4'-P-C4' energy: -4.357 flat angles P-C4'-P energy: 0.602 tors. eta vs tors. theta energy: -3.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -51.694418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.694418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.694418 (E_RNA) where: Base-Base interactions energy: -20.175 where: short stacking energy: -19.685 Base-Backbone interact. energy: -0.005 local terms energy: -31.515177 where: bonds (distance) C4'-P energy: -7.904 bonds (distance) P-C4' energy: -8.820 flat angles C4'-P-C4' energy: -11.020 flat angles P-C4'-P energy: -4.178 tors. eta vs tors. theta energy: 0.408 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: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -109.044782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.044782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.044782 (E_RNA) where: Base-Base interactions energy: -65.895 where: short stacking energy: -28.992 Base-Backbone interact. energy: -0.000 local terms energy: -43.149954 where: bonds (distance) C4'-P energy: -9.564 bonds (distance) P-C4' energy: -9.359 flat angles C4'-P-C4' energy: -7.352 flat angles P-C4'-P energy: -5.509 tors. eta vs tors. theta energy: -11.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -102.373519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.373519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.373519 (E_RNA) where: Base-Base interactions energy: -63.232 where: short stacking energy: -34.084 Base-Backbone interact. energy: -0.245 local terms energy: -38.897047 where: bonds (distance) C4'-P energy: -6.483 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -6.974 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -8.470 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: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -102.020511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.020511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.020511 (E_RNA) where: Base-Base interactions energy: -66.154 where: short stacking energy: -34.072 Base-Backbone interact. energy: -0.003 local terms energy: -35.864128 where: bonds (distance) C4'-P energy: -7.201 bonds (distance) P-C4' energy: -7.565 flat angles C4'-P-C4' energy: -7.203 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -5.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -67.866284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.866284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.866284 (E_RNA) where: Base-Base interactions energy: -27.912 where: short stacking energy: -20.223 Base-Backbone interact. energy: -0.007 local terms energy: -39.947230 where: bonds (distance) C4'-P energy: -8.037 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -9.741 flat angles P-C4'-P energy: -6.149 tors. eta vs tors. theta energy: -4.890 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: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -57.331059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.331059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.331059 (E_RNA) where: Base-Base interactions energy: -22.047 where: short stacking energy: -22.275 Base-Backbone interact. energy: -0.934 local terms energy: -34.349935 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -10.380 flat angles C4'-P-C4' energy: -9.583 flat angles P-C4'-P energy: -2.317 tors. eta vs tors. theta energy: -1.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -54.763427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.763427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.763427 (E_RNA) where: Base-Base interactions energy: -20.998 where: short stacking energy: -20.998 Base-Backbone interact. energy: 0.083 local terms energy: -33.848210 where: bonds (distance) C4'-P energy: -7.887 bonds (distance) P-C4' energy: -8.136 flat angles C4'-P-C4' energy: -8.097 flat angles P-C4'-P energy: -6.766 tors. eta vs tors. theta energy: -2.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -57.736802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.736802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.736802 (E_RNA) where: Base-Base interactions energy: -23.093 where: short stacking energy: -23.093 Base-Backbone interact. energy: -0.046 local terms energy: -34.597985 where: bonds (distance) C4'-P energy: -9.209 bonds (distance) P-C4' energy: -6.230 flat angles C4'-P-C4' energy: -8.965 flat angles P-C4'-P energy: -7.320 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: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -54.795720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.795720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.795720 (E_RNA) where: Base-Base interactions energy: -29.437 where: short stacking energy: -16.198 Base-Backbone interact. energy: -0.031 local terms energy: -25.328306 where: bonds (distance) C4'-P energy: -5.329 bonds (distance) P-C4' energy: -4.229 flat angles C4'-P-C4' energy: -10.466 flat angles P-C4'-P energy: -3.306 tors. eta vs tors. theta energy: -1.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -52.337982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.337982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.337982 (E_RNA) where: Base-Base interactions energy: -25.238 where: short stacking energy: -20.818 Base-Backbone interact. energy: 0.352 local terms energy: -27.452384 where: bonds (distance) C4'-P energy: -6.113 bonds (distance) P-C4' energy: -8.460 flat angles C4'-P-C4' energy: -6.417 flat angles P-C4'-P energy: -2.549 tors. eta vs tors. theta energy: -3.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -50.416950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.416950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.416950 (E_RNA) where: Base-Base interactions energy: -18.669 where: short stacking energy: -18.669 Base-Backbone interact. energy: -0.095 local terms energy: -31.653575 where: bonds (distance) C4'-P energy: -9.913 bonds (distance) P-C4' energy: -10.023 flat angles C4'-P-C4' energy: -6.785 flat angles P-C4'-P energy: 0.601 tors. eta vs tors. theta energy: -5.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -100.577994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.577994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.577994 (E_RNA) where: Base-Base interactions energy: -56.367 where: short stacking energy: -30.306 Base-Backbone interact. energy: -0.001 local terms energy: -44.209769 where: bonds (distance) C4'-P energy: -10.019 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -9.427 flat angles P-C4'-P energy: -6.002 tors. eta vs tors. theta energy: -7.848 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: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -99.484358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.484358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.484358 (E_RNA) where: Base-Base interactions energy: -58.372 where: short stacking energy: -26.747 Base-Backbone interact. energy: -0.131 local terms energy: -40.981539 where: bonds (distance) C4'-P energy: -7.887 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -8.265 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -8.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -73.683791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.683791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.683791 (E_RNA) where: Base-Base interactions energy: -34.220 where: short stacking energy: -34.220 Base-Backbone interact. energy: -0.000 local terms energy: -39.463879 where: bonds (distance) C4'-P energy: -6.591 bonds (distance) P-C4' energy: -9.656 flat angles C4'-P-C4' energy: -7.381 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -82.700505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.700505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.700505 (E_RNA) where: Base-Base interactions energy: -48.694 where: short stacking energy: -23.338 Base-Backbone interact. energy: -0.118 local terms energy: -33.888329 where: bonds (distance) C4'-P energy: -5.870 bonds (distance) P-C4' energy: -9.591 flat angles C4'-P-C4' energy: -10.355 flat angles P-C4'-P energy: -6.294 tors. eta vs tors. theta energy: -1.779 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: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -69.488490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.488490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.488490 (E_RNA) where: Base-Base interactions energy: -24.983 where: short stacking energy: -24.983 Base-Backbone interact. energy: -0.017 local terms energy: -44.488729 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -9.335 flat angles C4'-P-C4' energy: -10.504 flat angles P-C4'-P energy: -8.092 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: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -62.448470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.448470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.448470 (E_RNA) where: Base-Base interactions energy: -23.296 where: short stacking energy: -23.296 Base-Backbone interact. energy: -0.008 local terms energy: -39.144818 where: bonds (distance) C4'-P energy: -8.811 bonds (distance) P-C4' energy: -10.296 flat angles C4'-P-C4' energy: -8.246 flat angles P-C4'-P energy: -7.100 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: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -55.207533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.207533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.207533 (E_RNA) where: Base-Base interactions energy: -20.053 where: short stacking energy: -20.053 Base-Backbone interact. energy: -0.053 local terms energy: -35.101977 where: bonds (distance) C4'-P energy: -7.772 bonds (distance) P-C4' energy: -10.088 flat angles C4'-P-C4' energy: -9.181 flat angles P-C4'-P energy: -2.257 tors. eta vs tors. theta energy: -5.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -57.283511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.283511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.283511 (E_RNA) where: Base-Base interactions energy: -21.998 where: short stacking energy: -21.998 Base-Backbone interact. energy: -0.021 local terms energy: -35.265222 where: bonds (distance) C4'-P energy: -9.113 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -9.119 flat angles P-C4'-P energy: -3.846 tors. eta vs tors. theta energy: -2.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -48.991620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.991620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.991620 (E_RNA) where: Base-Base interactions energy: -19.613 where: short stacking energy: -19.613 Base-Backbone interact. energy: 0.277 local terms energy: -29.655081 where: bonds (distance) C4'-P energy: -7.904 bonds (distance) P-C4' energy: -7.887 flat angles C4'-P-C4' energy: -8.799 flat angles P-C4'-P energy: -3.640 tors. eta vs tors. theta energy: -1.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -42.753390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.753390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.753390 (E_RNA) where: Base-Base interactions energy: -9.985 where: short stacking energy: -9.985 Base-Backbone interact. energy: -0.018 local terms energy: -32.750771 where: bonds (distance) C4'-P energy: -9.887 bonds (distance) P-C4' energy: -9.377 flat angles C4'-P-C4' energy: -8.697 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: 0.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -103.063846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.063846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.063846 (E_RNA) where: Base-Base interactions energy: -61.337 where: short stacking energy: -34.003 Base-Backbone interact. energy: -0.700 local terms energy: -41.026913 where: bonds (distance) C4'-P energy: -8.902 bonds (distance) P-C4' energy: -9.513 flat angles C4'-P-C4' energy: -8.741 flat angles P-C4'-P energy: -4.488 tors. eta vs tors. theta energy: -9.382 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: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -72.635886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.635886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.635886 (E_RNA) where: Base-Base interactions energy: -32.819 where: short stacking energy: -32.819 Base-Backbone interact. energy: -0.000 local terms energy: -39.816375 where: bonds (distance) C4'-P energy: -7.329 bonds (distance) P-C4' energy: -9.411 flat angles C4'-P-C4' energy: -10.004 flat angles P-C4'-P energy: -4.785 tors. eta vs tors. theta energy: -8.288 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: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -93.625031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.625031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.625031 (E_RNA) where: Base-Base interactions energy: -55.892 where: short stacking energy: -25.774 Base-Backbone interact. energy: -0.069 local terms energy: -37.664409 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -7.913 flat angles C4'-P-C4' energy: -7.813 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: -7.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -77.374953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.374953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.374953 (E_RNA) where: Base-Base interactions energy: -44.547 where: short stacking energy: -22.663 Base-Backbone interact. energy: -0.091 local terms energy: -32.736988 where: bonds (distance) C4'-P energy: -9.068 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -8.238 flat angles P-C4'-P energy: -3.371 tors. eta vs tors. theta energy: -2.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -69.860834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.860834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.860834 (E_RNA) where: Base-Base interactions energy: -31.836 where: short stacking energy: -23.705 Base-Backbone interact. energy: -0.007 local terms energy: -38.017508 where: bonds (distance) C4'-P energy: -9.609 bonds (distance) P-C4' energy: -7.231 flat angles C4'-P-C4' energy: -8.384 flat angles P-C4'-P energy: -8.028 tors. eta vs tors. theta energy: -4.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -64.781499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.781499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.781499 (E_RNA) where: Base-Base interactions energy: -28.157 where: short stacking energy: -28.157 Base-Backbone interact. energy: 0.119 local terms energy: -36.743504 where: bonds (distance) C4'-P energy: -6.811 bonds (distance) P-C4' energy: -8.864 flat angles C4'-P-C4' energy: -8.691 flat angles P-C4'-P energy: -4.149 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: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -54.702045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.702045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.702045 (E_RNA) where: Base-Base interactions energy: -20.687 where: short stacking energy: -20.687 Base-Backbone interact. energy: -0.024 local terms energy: -33.990965 where: bonds (distance) C4'-P energy: -9.581 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -5.257 flat angles P-C4'-P energy: -5.995 tors. eta vs tors. theta energy: -3.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -47.485888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.485888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.485888 (E_RNA) where: Base-Base interactions energy: -19.132 where: short stacking energy: -11.977 Base-Backbone interact. energy: -0.272 local terms energy: -28.081942 where: bonds (distance) C4'-P energy: -6.624 bonds (distance) P-C4' energy: -8.540 flat angles C4'-P-C4' energy: -4.341 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -1.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -50.987058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.987058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.987058 (E_RNA) where: Base-Base interactions energy: -28.279 where: short stacking energy: -11.770 Base-Backbone interact. energy: -0.234 local terms energy: -22.474506 where: bonds (distance) C4'-P energy: -7.460 bonds (distance) P-C4' energy: -5.457 flat angles C4'-P-C4' energy: -7.903 flat angles P-C4'-P energy: -4.622 tors. eta vs tors. theta energy: 2.968 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: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -48.835433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.835433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.835433 (E_RNA) where: Base-Base interactions energy: -17.798 where: short stacking energy: -17.798 Base-Backbone interact. energy: -0.006 local terms energy: -31.031544 where: bonds (distance) C4'-P energy: -9.175 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -6.100 flat angles P-C4'-P energy: -5.855 tors. eta vs tors. theta energy: -0.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -96.782052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.782052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.782052 (E_RNA) where: Base-Base interactions energy: -55.852 where: short stacking energy: -28.769 Base-Backbone interact. energy: -0.040 local terms energy: -40.889780 where: bonds (distance) C4'-P energy: -8.315 bonds (distance) P-C4' energy: -9.651 flat angles C4'-P-C4' energy: -10.928 flat angles P-C4'-P energy: -6.197 tors. eta vs tors. theta energy: -5.800 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: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -75.955086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.955086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.955086 (E_RNA) where: Base-Base interactions energy: -32.787 where: short stacking energy: -32.787 Base-Backbone interact. energy: -0.001 local terms energy: -43.166937 where: bonds (distance) C4'-P energy: -9.342 bonds (distance) P-C4' energy: -9.595 flat angles C4'-P-C4' energy: -9.982 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -7.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -89.489327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.489327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.489327 (E_RNA) where: Base-Base interactions energy: -50.757 where: short stacking energy: -20.514 Base-Backbone interact. energy: -0.175 local terms energy: -38.557973 where: bonds (distance) C4'-P energy: -9.271 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -10.390 flat angles P-C4'-P energy: -5.484 tors. eta vs tors. theta energy: -5.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -101.570383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.570383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.570383 (E_RNA) where: Base-Base interactions energy: -73.642 where: short stacking energy: -31.144 Base-Backbone interact. energy: -0.011 local terms energy: -27.917508 where: bonds (distance) C4'-P energy: -5.925 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -7.993 flat angles P-C4'-P energy: -1.892 tors. eta vs tors. theta energy: -3.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -54.968003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.968003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.968003 (E_RNA) where: Base-Base interactions energy: -27.049 where: short stacking energy: -12.278 Base-Backbone interact. energy: 0.179 local terms energy: -28.097937 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -9.696 flat angles C4'-P-C4' energy: -6.209 flat angles P-C4'-P energy: -2.582 tors. eta vs tors. theta energy: -0.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -64.194373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.194373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.194373 (E_RNA) where: Base-Base interactions energy: -29.356 where: short stacking energy: -14.800 Base-Backbone interact. energy: -0.150 local terms energy: -34.689136 where: bonds (distance) C4'-P energy: -8.658 bonds (distance) P-C4' energy: -9.362 flat angles C4'-P-C4' energy: -8.381 flat angles P-C4'-P energy: -5.515 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: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -59.254010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.254010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.254010 (E_RNA) where: Base-Base interactions energy: -23.746 where: short stacking energy: -23.746 Base-Backbone interact. energy: -0.051 local terms energy: -35.457128 where: bonds (distance) C4'-P energy: -7.370 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -8.098 flat angles P-C4'-P energy: -5.164 tors. eta vs tors. theta energy: -6.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -47.979104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.979104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.979104 (E_RNA) where: Base-Base interactions energy: -12.872 where: short stacking energy: -10.992 Base-Backbone interact. energy: -0.059 local terms energy: -35.047707 where: bonds (distance) C4'-P energy: -9.280 bonds (distance) P-C4' energy: -10.063 flat angles C4'-P-C4' energy: -8.850 flat angles P-C4'-P energy: -5.300 tors. eta vs tors. theta energy: -1.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -46.324249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.324249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.324249 (E_RNA) where: Base-Base interactions energy: -17.984 where: short stacking energy: -9.456 Base-Backbone interact. energy: -0.091 local terms energy: -28.249158 where: bonds (distance) C4'-P energy: -7.280 bonds (distance) P-C4' energy: -10.230 flat angles C4'-P-C4' energy: -7.312 flat angles P-C4'-P energy: -5.275 tors. eta vs tors. theta energy: 1.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -46.701704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.701704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.701704 (E_RNA) where: Base-Base interactions energy: -14.253 where: short stacking energy: -12.836 Base-Backbone interact. energy: -0.000 local terms energy: -32.448227 where: bonds (distance) C4'-P energy: -8.199 bonds (distance) P-C4' energy: -9.147 flat angles C4'-P-C4' energy: -8.447 flat angles P-C4'-P energy: -5.329 tors. eta vs tors. theta energy: -1.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -109.309796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.309796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.309796 (E_RNA) where: Base-Base interactions energy: -69.264 where: short stacking energy: -31.287 Base-Backbone interact. energy: -0.005 local terms energy: -40.040536 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -9.989 flat angles C4'-P-C4' energy: -6.033 flat angles P-C4'-P energy: -7.349 tors. eta vs tors. theta energy: -6.989 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: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -88.995408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.995408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.995408 (E_RNA) where: Base-Base interactions energy: -52.182 where: short stacking energy: -24.251 Base-Backbone interact. energy: -0.501 local terms energy: -36.311910 where: bonds (distance) C4'-P energy: -7.958 bonds (distance) P-C4' energy: -10.150 flat angles C4'-P-C4' energy: -7.141 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: -5.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -67.330667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.330667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.330667 (E_RNA) where: Base-Base interactions energy: -32.053 where: short stacking energy: -32.053 Base-Backbone interact. energy: -0.003 local terms energy: -35.274257 where: bonds (distance) C4'-P energy: -8.554 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -6.399 flat angles P-C4'-P energy: -4.576 tors. eta vs tors. theta energy: -7.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -98.491977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.491977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.491977 (E_RNA) where: Base-Base interactions energy: -64.193 where: short stacking energy: -32.739 Base-Backbone interact. energy: -0.000 local terms energy: -34.299089 where: bonds (distance) C4'-P energy: -6.761 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -8.924 flat angles P-C4'-P energy: -3.887 tors. eta vs tors. theta energy: -6.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -83.847254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.847254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.847254 (E_RNA) where: Base-Base interactions energy: -40.991 where: short stacking energy: -29.667 Base-Backbone interact. energy: -0.001 local terms energy: -42.855356 where: bonds (distance) C4'-P energy: -7.228 bonds (distance) P-C4' energy: -9.242 flat angles C4'-P-C4' energy: -9.611 flat angles P-C4'-P energy: -4.974 tors. eta vs tors. theta energy: -11.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -59.790190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.790190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.790190 (E_RNA) where: Base-Base interactions energy: -25.405 where: short stacking energy: -23.197 Base-Backbone interact. energy: -0.012 local terms energy: -34.374057 where: bonds (distance) C4'-P energy: -6.923 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -8.074 flat angles P-C4'-P energy: -6.089 tors. eta vs tors. theta energy: -4.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -53.824078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.824078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.824078 (E_RNA) where: Base-Base interactions energy: -23.397 where: short stacking energy: -23.397 Base-Backbone interact. energy: -0.012 local terms energy: -30.415392 where: bonds (distance) C4'-P energy: -4.564 bonds (distance) P-C4' energy: -8.466 flat angles C4'-P-C4' energy: -10.097 flat angles P-C4'-P energy: -6.051 tors. eta vs tors. theta energy: -1.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -52.278689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.278689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.278689 (E_RNA) where: Base-Base interactions energy: -19.143 where: short stacking energy: -19.343 Base-Backbone interact. energy: 0.017 local terms energy: -33.152367 where: bonds (distance) C4'-P energy: -8.800 bonds (distance) P-C4' energy: -9.834 flat angles C4'-P-C4' energy: -8.099 flat angles P-C4'-P energy: -4.467 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: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -60.708502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.708502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.708502 (E_RNA) where: Base-Base interactions energy: -29.956 where: short stacking energy: -13.472 Base-Backbone interact. energy: -0.197 local terms energy: -30.554958 where: bonds (distance) C4'-P energy: -9.050 bonds (distance) P-C4' energy: -9.510 flat angles C4'-P-C4' energy: -5.601 flat angles P-C4'-P energy: -1.169 tors. eta vs tors. theta energy: -5.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -53.473712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.473712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.473712 (E_RNA) where: Base-Base interactions energy: -26.064 where: short stacking energy: -16.047 Base-Backbone interact. energy: -0.855 local terms energy: -26.554141 where: bonds (distance) C4'-P energy: -4.824 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -7.272 flat angles P-C4'-P energy: -3.697 tors. eta vs tors. theta energy: -2.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -104.180981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.180981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.180981 (E_RNA) where: Base-Base interactions energy: -61.371 where: short stacking energy: -32.486 Base-Backbone interact. energy: -0.015 local terms energy: -42.795009 where: bonds (distance) C4'-P energy: -10.285 bonds (distance) P-C4' energy: -8.766 flat angles C4'-P-C4' energy: -8.544 flat angles P-C4'-P energy: -6.386 tors. eta vs tors. theta energy: -8.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -96.121207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.121207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.121207 (E_RNA) where: Base-Base interactions energy: -57.739 where: short stacking energy: -30.966 Base-Backbone interact. energy: -0.019 local terms energy: -38.363067 where: bonds (distance) C4'-P energy: -8.463 bonds (distance) P-C4' energy: -10.647 flat angles C4'-P-C4' energy: -10.033 flat angles P-C4'-P energy: -3.807 tors. eta vs tors. theta energy: -5.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -98.998761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.998761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.998761 (E_RNA) where: Base-Base interactions energy: -62.094 where: short stacking energy: -30.243 Base-Backbone interact. energy: -0.009 local terms energy: -36.895689 where: bonds (distance) C4'-P energy: -9.164 bonds (distance) P-C4' energy: -9.732 flat angles C4'-P-C4' energy: -7.336 flat angles P-C4'-P energy: -3.146 tors. eta vs tors. theta energy: -7.518 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: 352 Temperature: 1.050000 Total energy: -68.243290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.243290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.243290 (E_RNA) where: Base-Base interactions energy: -29.974 where: short stacking energy: -24.854 Base-Backbone interact. energy: -0.015 local terms energy: -38.254353 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -7.708 flat angles C4'-P-C4' energy: -8.258 flat angles P-C4'-P energy: -7.159 tors. eta vs tors. theta energy: -5.092 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: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -70.212696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.212696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.212696 (E_RNA) where: Base-Base interactions energy: -27.952 where: short stacking energy: -27.952 Base-Backbone interact. energy: -0.000 local terms energy: -42.260510 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -9.693 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -5.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -52.089930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.089930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.089930 (E_RNA) where: Base-Base interactions energy: -16.965 where: short stacking energy: -16.710 Base-Backbone interact. energy: -1.084 local terms energy: -34.040750 where: bonds (distance) C4'-P energy: -6.390 bonds (distance) P-C4' energy: -9.379 flat angles C4'-P-C4' energy: -8.762 flat angles P-C4'-P energy: -5.433 tors. eta vs tors. theta energy: -4.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -57.094909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.094909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.094909 (E_RNA) where: Base-Base interactions energy: -27.397 where: short stacking energy: -18.312 Base-Backbone interact. energy: 0.907 local terms energy: -30.605482 where: bonds (distance) C4'-P energy: -7.486 bonds (distance) P-C4' energy: -8.024 flat angles C4'-P-C4' energy: -10.707 flat angles P-C4'-P energy: -4.691 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: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -53.447934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.447934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.447934 (E_RNA) where: Base-Base interactions energy: -18.363 where: short stacking energy: -18.363 Base-Backbone interact. energy: -0.128 local terms energy: -34.956955 where: bonds (distance) C4'-P energy: -7.166 bonds (distance) P-C4' energy: -9.576 flat angles C4'-P-C4' energy: -9.970 flat angles P-C4'-P energy: -5.004 tors. eta vs tors. theta energy: -3.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -49.523525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.523525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.523525 (E_RNA) where: Base-Base interactions energy: -15.126 where: short stacking energy: -11.031 Base-Backbone interact. energy: -0.705 local terms energy: -33.692433 where: bonds (distance) C4'-P energy: -9.341 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -7.316 flat angles P-C4'-P energy: -6.215 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: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -53.105060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.105060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.105060 (E_RNA) where: Base-Base interactions energy: -19.966 where: short stacking energy: -17.319 Base-Backbone interact. energy: -0.117 local terms energy: -33.021909 where: bonds (distance) C4'-P energy: -8.207 bonds (distance) P-C4' energy: -4.557 flat angles C4'-P-C4' energy: -7.902 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -5.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -98.987145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.987145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.987145 (E_RNA) where: Base-Base interactions energy: -59.294 where: short stacking energy: -27.984 Base-Backbone interact. energy: -0.598 local terms energy: -39.095053 where: bonds (distance) C4'-P energy: -9.495 bonds (distance) P-C4' energy: -10.039 flat angles C4'-P-C4' energy: -5.869 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -6.402 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: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -99.310587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.310587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.310587 (E_RNA) where: Base-Base interactions energy: -59.133 where: short stacking energy: -30.894 Base-Backbone interact. energy: -0.516 local terms energy: -39.661396 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -5.569 flat angles C4'-P-C4' energy: -9.831 flat angles P-C4'-P energy: -6.175 tors. eta vs tors. theta energy: -8.166 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: 353 Temperature: 1.000000 Total energy: -97.126787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.126787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.126787 (E_RNA) where: Base-Base interactions energy: -57.289 where: short stacking energy: -26.536 Base-Backbone interact. energy: -0.003 local terms energy: -39.835584 where: bonds (distance) C4'-P energy: -9.904 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -7.382 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: -5.133 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: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -67.369905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.369905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.369905 (E_RNA) where: Base-Base interactions energy: -32.048 where: short stacking energy: -32.048 Base-Backbone interact. energy: -0.006 local terms energy: -35.316122 where: bonds (distance) C4'-P energy: -4.496 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -9.473 flat angles P-C4'-P energy: -3.510 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: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -60.174904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.174904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.174904 (E_RNA) where: Base-Base interactions energy: -26.687 where: short stacking energy: -21.676 Base-Backbone interact. energy: -0.015 local terms energy: -33.472517 where: bonds (distance) C4'-P energy: -8.857 bonds (distance) P-C4' energy: -8.908 flat angles C4'-P-C4' energy: -8.287 flat angles P-C4'-P energy: -4.693 tors. eta vs tors. theta energy: -2.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -60.531306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.531306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.531306 (E_RNA) where: Base-Base interactions energy: -26.042 where: short stacking energy: -19.840 Base-Backbone interact. energy: -0.913 local terms energy: -33.576168 where: bonds (distance) C4'-P energy: -9.307 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -5.567 flat angles P-C4'-P energy: -6.479 tors. eta vs tors. theta energy: -4.399 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: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -68.302494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.302494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.302494 (E_RNA) where: Base-Base interactions energy: -34.333 where: short stacking energy: -24.262 Base-Backbone interact. energy: -0.002 local terms energy: -33.967429 where: bonds (distance) C4'-P energy: -8.069 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -4.574 flat angles P-C4'-P energy: -3.716 tors. eta vs tors. theta energy: -7.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -50.417060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.417060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.417060 (E_RNA) where: Base-Base interactions energy: -19.506 where: short stacking energy: -18.074 Base-Backbone interact. energy: -0.051 local terms energy: -30.859434 where: bonds (distance) C4'-P energy: -9.172 bonds (distance) P-C4' energy: -8.580 flat angles C4'-P-C4' energy: -9.037 flat angles P-C4'-P energy: -3.609 tors. eta vs tors. theta energy: -0.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -49.526100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.526100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.526100 (E_RNA) where: Base-Base interactions energy: -16.155 where: short stacking energy: -16.155 Base-Backbone interact. energy: -0.165 local terms energy: -33.206910 where: bonds (distance) C4'-P energy: -6.911 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -10.122 flat angles P-C4'-P energy: -3.934 tors. eta vs tors. theta energy: -1.789 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: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -57.405067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.405067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.405067 (E_RNA) where: Base-Base interactions energy: -32.733 where: short stacking energy: -20.961 Base-Backbone interact. energy: 1.586 local terms energy: -26.258605 where: bonds (distance) C4'-P energy: -3.686 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -6.178 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -108.060991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.060991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.060991 (E_RNA) where: Base-Base interactions energy: -62.882 where: short stacking energy: -36.538 Base-Backbone interact. energy: -0.007 local terms energy: -45.172324 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -9.649 flat angles P-C4'-P energy: -5.394 tors. eta vs tors. theta energy: -9.496 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: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -99.688617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.688617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.688617 (E_RNA) where: Base-Base interactions energy: -58.360 where: short stacking energy: -26.673 Base-Backbone interact. energy: -0.027 local terms energy: -41.301725 where: bonds (distance) C4'-P energy: -7.441 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -7.837 flat angles P-C4'-P energy: -5.543 tors. eta vs tors. theta energy: -9.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -100.670831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.670831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.670831 (E_RNA) where: Base-Base interactions energy: -55.294 where: short stacking energy: -29.227 Base-Backbone interact. energy: -0.033 local terms energy: -45.343880 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -11.166 flat angles P-C4'-P energy: -5.115 tors. eta vs tors. theta energy: -8.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -75.539455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.539455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.539455 (E_RNA) where: Base-Base interactions energy: -35.624 where: short stacking energy: -22.320 Base-Backbone interact. energy: -0.001 local terms energy: -39.914423 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -5.618 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -5.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -67.826155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.826155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.826155 (E_RNA) where: Base-Base interactions energy: -29.090 where: short stacking energy: -27.311 Base-Backbone interact. energy: -0.000 local terms energy: -38.736354 where: bonds (distance) C4'-P energy: -7.416 bonds (distance) P-C4' energy: -7.057 flat angles C4'-P-C4' energy: -8.854 flat angles P-C4'-P energy: -5.289 tors. eta vs tors. theta energy: -10.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -53.360639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.360639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.360639 (E_RNA) where: Base-Base interactions energy: -20.657 where: short stacking energy: -20.657 Base-Backbone interact. energy: -0.098 local terms energy: -32.605370 where: bonds (distance) C4'-P energy: -8.281 bonds (distance) P-C4' energy: -9.799 flat angles C4'-P-C4' energy: -8.247 flat angles P-C4'-P energy: -3.844 tors. eta vs tors. theta energy: -2.435 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: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -63.098221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.098221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.098221 (E_RNA) where: Base-Base interactions energy: -26.795 where: short stacking energy: -23.199 Base-Backbone interact. energy: -0.037 local terms energy: -36.266216 where: bonds (distance) C4'-P energy: -8.057 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -10.288 flat angles P-C4'-P energy: -3.934 tors. eta vs tors. theta energy: -4.033 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: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -63.459893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.459893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.459893 (E_RNA) where: Base-Base interactions energy: -21.735 where: short stacking energy: -21.735 Base-Backbone interact. energy: -0.000 local terms energy: -41.724938 where: bonds (distance) C4'-P energy: -8.157 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -9.274 flat angles P-C4'-P energy: -6.727 tors. eta vs tors. theta energy: -9.138 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: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -53.506201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.506201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.506201 (E_RNA) where: Base-Base interactions energy: -19.791 where: short stacking energy: -18.830 Base-Backbone interact. energy: 0.227 local terms energy: -33.941895 where: bonds (distance) C4'-P energy: -5.441 bonds (distance) P-C4' energy: -9.122 flat angles C4'-P-C4' energy: -7.859 flat angles P-C4'-P energy: -5.901 tors. eta vs tors. theta energy: -5.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -48.899455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.899455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.899455 (E_RNA) where: Base-Base interactions energy: -14.459 where: short stacking energy: -14.459 Base-Backbone interact. energy: -0.100 local terms energy: -34.340436 where: bonds (distance) C4'-P energy: -9.705 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -6.799 flat angles P-C4'-P energy: -5.659 tors. eta vs tors. theta energy: -2.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -105.553735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.553735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.553735 (E_RNA) where: Base-Base interactions energy: -60.769 where: short stacking energy: -30.758 Base-Backbone interact. energy: -0.170 local terms energy: -44.614773 where: bonds (distance) C4'-P energy: -9.523 bonds (distance) P-C4' energy: -9.150 flat angles C4'-P-C4' energy: -8.663 flat angles P-C4'-P energy: -7.106 tors. eta vs tors. theta energy: -10.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -104.963423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.963423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.963423 (E_RNA) where: Base-Base interactions energy: -62.922 where: short stacking energy: -35.916 Base-Backbone interact. energy: -0.007 local terms energy: -42.034537 where: bonds (distance) C4'-P energy: -9.042 bonds (distance) P-C4' energy: -10.327 flat angles C4'-P-C4' energy: -8.463 flat angles P-C4'-P energy: -6.056 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: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -87.440695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.440695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.440695 (E_RNA) where: Base-Base interactions energy: -48.325 where: short stacking energy: -20.964 Base-Backbone interact. energy: -0.383 local terms energy: -38.732747 where: bonds (distance) C4'-P energy: -9.218 bonds (distance) P-C4' energy: -9.771 flat angles C4'-P-C4' energy: -9.259 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -4.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -69.096847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.096847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.096847 (E_RNA) where: Base-Base interactions energy: -33.936 where: short stacking energy: -23.790 Base-Backbone interact. energy: -1.408 local terms energy: -33.752056 where: bonds (distance) C4'-P energy: -7.743 bonds (distance) P-C4' energy: -9.803 flat angles C4'-P-C4' energy: -7.917 flat angles P-C4'-P energy: -4.540 tors. eta vs tors. theta energy: -3.749 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: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -61.185392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.185392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.185392 (E_RNA) where: Base-Base interactions energy: -19.494 where: short stacking energy: -19.494 Base-Backbone interact. energy: -0.087 local terms energy: -41.604305 where: bonds (distance) C4'-P energy: -9.320 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -6.932 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -6.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -63.439118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.439118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.439118 (E_RNA) where: Base-Base interactions energy: -26.422 where: short stacking energy: -26.422 Base-Backbone interact. energy: -0.020 local terms energy: -36.997259 where: bonds (distance) C4'-P energy: -5.615 bonds (distance) P-C4' energy: -6.033 flat angles C4'-P-C4' energy: -9.858 flat angles P-C4'-P energy: -6.674 tors. eta vs tors. theta energy: -8.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -55.663241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.663241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.663241 (E_RNA) where: Base-Base interactions energy: -23.540 where: short stacking energy: -16.225 Base-Backbone interact. energy: -0.089 local terms energy: -32.034430 where: bonds (distance) C4'-P energy: -9.005 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -8.697 flat angles P-C4'-P energy: -1.461 tors. eta vs tors. theta energy: -2.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -53.059328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.059328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.059328 (E_RNA) where: Base-Base interactions energy: -23.077 where: short stacking energy: -11.245 Base-Backbone interact. energy: 1.621 local terms energy: -31.603288 where: bonds (distance) C4'-P energy: -8.153 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -4.318 flat angles P-C4'-P energy: -6.294 tors. eta vs tors. theta energy: -1.711 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: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -51.440311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.440311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.440311 (E_RNA) where: Base-Base interactions energy: -13.849 where: short stacking energy: -12.673 Base-Backbone interact. energy: -0.101 local terms energy: -37.489731 where: bonds (distance) C4'-P energy: -8.027 bonds (distance) P-C4' energy: -8.079 flat angles C4'-P-C4' energy: -9.702 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -4.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -54.558581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.558581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.558581 (E_RNA) where: Base-Base interactions energy: -18.261 where: short stacking energy: -18.261 Base-Backbone interact. energy: -0.000 local terms energy: -36.297770 where: bonds (distance) C4'-P energy: -6.952 bonds (distance) P-C4' energy: -11.096 flat angles C4'-P-C4' energy: -10.398 flat angles P-C4'-P energy: -3.595 tors. eta vs tors. theta energy: -4.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -105.818795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.818795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.818795 (E_RNA) where: Base-Base interactions energy: -63.490 where: short stacking energy: -31.288 Base-Backbone interact. energy: -1.055 local terms energy: -41.274062 where: bonds (distance) C4'-P energy: -7.478 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -9.655 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: -8.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -101.183873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.183873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.183873 (E_RNA) where: Base-Base interactions energy: -59.862 where: short stacking energy: -31.844 Base-Backbone interact. energy: -0.004 local terms energy: -41.318358 where: bonds (distance) C4'-P energy: -7.218 bonds (distance) P-C4' energy: -9.485 flat angles C4'-P-C4' energy: -10.094 flat angles P-C4'-P energy: -5.564 tors. eta vs tors. theta energy: -8.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -94.889369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.889369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.889369 (E_RNA) where: Base-Base interactions energy: -54.832 where: short stacking energy: -29.710 Base-Backbone interact. energy: -0.079 local terms energy: -39.978444 where: bonds (distance) C4'-P energy: -9.010 bonds (distance) P-C4' energy: -7.889 flat angles C4'-P-C4' energy: -10.193 flat angles P-C4'-P energy: -6.958 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: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -87.312398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.312398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.312398 (E_RNA) where: Base-Base interactions energy: -47.927 where: short stacking energy: -34.433 Base-Backbone interact. energy: -0.737 local terms energy: -38.648835 where: bonds (distance) C4'-P energy: -6.359 bonds (distance) P-C4' energy: -8.109 flat angles C4'-P-C4' energy: -10.387 flat angles P-C4'-P energy: -4.285 tors. eta vs tors. theta energy: -9.508 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: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -58.555723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.555723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.555723 (E_RNA) where: Base-Base interactions energy: -25.375 where: short stacking energy: -17.875 Base-Backbone interact. energy: -0.019 local terms energy: -33.160977 where: bonds (distance) C4'-P energy: -5.945 bonds (distance) P-C4' energy: -8.935 flat angles C4'-P-C4' energy: -7.785 flat angles P-C4'-P energy: -7.009 tors. eta vs tors. theta energy: -3.487 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: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -63.413275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.413275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.413275 (E_RNA) where: Base-Base interactions energy: -26.224 where: short stacking energy: -26.224 Base-Backbone interact. energy: 1.359 local terms energy: -38.548151 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -6.551 flat angles P-C4'-P energy: -6.125 tors. eta vs tors. theta energy: -7.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -54.329320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.329320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.329320 (E_RNA) where: Base-Base interactions energy: -19.579 where: short stacking energy: -19.579 Base-Backbone interact. energy: -0.000 local terms energy: -34.749938 where: bonds (distance) C4'-P energy: -8.819 bonds (distance) P-C4' energy: -8.236 flat angles C4'-P-C4' energy: -9.529 flat angles P-C4'-P energy: -3.129 tors. eta vs tors. theta energy: -5.036 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: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -54.304402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.304402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.304402 (E_RNA) where: Base-Base interactions energy: -26.754 where: short stacking energy: -15.749 Base-Backbone interact. energy: -0.003 local terms energy: -27.547084 where: bonds (distance) C4'-P energy: -7.930 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -5.905 flat angles P-C4'-P energy: -3.851 tors. eta vs tors. theta energy: 0.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -48.632453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.632453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.632453 (E_RNA) where: Base-Base interactions energy: -12.974 where: short stacking energy: -12.974 Base-Backbone interact. energy: -0.079 local terms energy: -35.579930 where: bonds (distance) C4'-P energy: -9.404 bonds (distance) P-C4' energy: -10.401 flat angles C4'-P-C4' energy: -6.759 flat angles P-C4'-P energy: -6.948 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: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -50.548664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.548664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.548664 (E_RNA) where: Base-Base interactions energy: -11.752 where: short stacking energy: -11.752 Base-Backbone interact. energy: -0.015 local terms energy: -38.781907 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -8.859 flat angles P-C4'-P energy: -5.942 tors. eta vs tors. theta energy: -2.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -102.804878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.804878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.804878 (E_RNA) where: Base-Base interactions energy: -60.300 where: short stacking energy: -28.709 Base-Backbone interact. energy: -0.052 local terms energy: -42.452064 where: bonds (distance) C4'-P energy: -10.003 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -10.590 flat angles P-C4'-P energy: -4.314 tors. eta vs tors. theta energy: -7.721 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: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -106.257395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.257395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.257395 (E_RNA) where: Base-Base interactions energy: -65.546 where: short stacking energy: -35.035 Base-Backbone interact. energy: -0.626 local terms energy: -40.085434 where: bonds (distance) C4'-P energy: -8.384 bonds (distance) P-C4' energy: -7.297 flat angles C4'-P-C4' energy: -9.580 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: -9.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -97.090567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.090567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.090567 (E_RNA) where: Base-Base interactions energy: -57.978 where: short stacking energy: -28.622 Base-Backbone interact. energy: -0.026 local terms energy: -39.086807 where: bonds (distance) C4'-P energy: -7.958 bonds (distance) P-C4' energy: -7.013 flat angles C4'-P-C4' energy: -6.964 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: -9.688 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: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -97.530117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.530117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.530117 (E_RNA) where: Base-Base interactions energy: -52.772 where: short stacking energy: -33.744 Base-Backbone interact. energy: -0.555 local terms energy: -44.202842 where: bonds (distance) C4'-P energy: -9.714 bonds (distance) P-C4' energy: -10.064 flat angles C4'-P-C4' energy: -7.082 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -10.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -71.208794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.208794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.208794 (E_RNA) where: Base-Base interactions energy: -32.016 where: short stacking energy: -28.917 Base-Backbone interact. energy: -0.031 local terms energy: -39.161107 where: bonds (distance) C4'-P energy: -10.400 bonds (distance) P-C4' energy: -6.555 flat angles C4'-P-C4' energy: -7.932 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -5.488 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: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -56.459697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.459697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.459697 (E_RNA) where: Base-Base interactions energy: -25.496 where: short stacking energy: -22.300 Base-Backbone interact. energy: -0.100 local terms energy: -30.863788 where: bonds (distance) C4'-P energy: -7.573 bonds (distance) P-C4' energy: -8.460 flat angles C4'-P-C4' energy: -9.124 flat angles P-C4'-P energy: -2.443 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -48.255482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.255482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.255482 (E_RNA) where: Base-Base interactions energy: -19.900 where: short stacking energy: -12.125 Base-Backbone interact. energy: -0.453 local terms energy: -27.902458 where: bonds (distance) C4'-P energy: -6.206 bonds (distance) P-C4' energy: -7.724 flat angles C4'-P-C4' energy: -9.913 flat angles P-C4'-P energy: -3.084 tors. eta vs tors. theta energy: -0.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -54.094805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.094805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.094805 (E_RNA) where: Base-Base interactions energy: -25.821 where: short stacking energy: -25.821 Base-Backbone interact. energy: -0.027 local terms energy: -28.246293 where: bonds (distance) C4'-P energy: -0.536 bonds (distance) P-C4' energy: -8.671 flat angles C4'-P-C4' energy: -9.347 flat angles P-C4'-P energy: -4.225 tors. eta vs tors. theta energy: -5.467 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: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -52.265274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.265274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.265274 (E_RNA) where: Base-Base interactions energy: -18.624 where: short stacking energy: -18.624 Base-Backbone interact. energy: -0.004 local terms energy: -33.637432 where: bonds (distance) C4'-P energy: -7.710 bonds (distance) P-C4' energy: -10.302 flat angles C4'-P-C4' energy: -8.530 flat angles P-C4'-P energy: -4.676 tors. eta vs tors. theta energy: -2.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -52.360286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.360286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.360286 (E_RNA) where: Base-Base interactions energy: -17.336 where: short stacking energy: -17.336 Base-Backbone interact. energy: -0.002 local terms energy: -35.022628 where: bonds (distance) C4'-P energy: -6.749 bonds (distance) P-C4' energy: -9.165 flat angles C4'-P-C4' energy: -7.815 flat angles P-C4'-P energy: -5.316 tors. eta vs tors. theta energy: -5.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -106.953073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.953073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.953073 (E_RNA) where: Base-Base interactions energy: -60.915 where: short stacking energy: -31.970 Base-Backbone interact. energy: -0.001 local terms energy: -46.037334 where: bonds (distance) C4'-P energy: -9.585 bonds (distance) P-C4' energy: -11.096 flat angles C4'-P-C4' energy: -10.449 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -7.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -105.926102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.926102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.926102 (E_RNA) where: Base-Base interactions energy: -64.764 where: short stacking energy: -35.949 Base-Backbone interact. energy: -0.043 local terms energy: -41.118919 where: bonds (distance) C4'-P energy: -7.578 bonds (distance) P-C4' energy: -9.510 flat angles C4'-P-C4' energy: -8.581 flat angles P-C4'-P energy: -6.590 tors. eta vs tors. theta energy: -8.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -104.164087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.164087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.164087 (E_RNA) where: Base-Base interactions energy: -61.286 where: short stacking energy: -35.725 Base-Backbone interact. energy: -0.001 local terms energy: -42.877369 where: bonds (distance) C4'-P energy: -7.991 bonds (distance) P-C4' energy: -7.561 flat angles C4'-P-C4' energy: -10.342 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -8.088 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: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -69.675127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.675127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.675127 (E_RNA) where: Base-Base interactions energy: -33.782 where: short stacking energy: -33.427 Base-Backbone interact. energy: -0.000 local terms energy: -35.892996 where: bonds (distance) C4'-P energy: -9.671 bonds (distance) P-C4' energy: -7.170 flat angles C4'-P-C4' energy: -9.289 flat angles P-C4'-P energy: -3.538 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -59.969163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.969163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.969163 (E_RNA) where: Base-Base interactions energy: -28.398 where: short stacking energy: -19.113 Base-Backbone interact. energy: -0.102 local terms energy: -31.468827 where: bonds (distance) C4'-P energy: -8.579 bonds (distance) P-C4' energy: -9.972 flat angles C4'-P-C4' energy: -7.317 flat angles P-C4'-P energy: -5.143 tors. eta vs tors. theta energy: -0.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -53.627925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.627925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.627925 (E_RNA) where: Base-Base interactions energy: -18.666 where: short stacking energy: -18.666 Base-Backbone interact. energy: -0.103 local terms energy: -34.858283 where: bonds (distance) C4'-P energy: -8.757 bonds (distance) P-C4' energy: -8.070 flat angles C4'-P-C4' energy: -10.656 flat angles P-C4'-P energy: -7.178 tors. eta vs tors. theta energy: -0.197 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: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -58.599120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.599120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.599120 (E_RNA) where: Base-Base interactions energy: -34.087 where: short stacking energy: -23.121 Base-Backbone interact. energy: -0.093 local terms energy: -24.418849 where: bonds (distance) C4'-P energy: -2.423 bonds (distance) P-C4' energy: -10.578 flat angles C4'-P-C4' energy: -8.162 flat angles P-C4'-P energy: -2.115 tors. eta vs tors. theta energy: -1.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -53.276218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.276218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.276218 (E_RNA) where: Base-Base interactions energy: -16.379 where: short stacking energy: -8.650 Base-Backbone interact. energy: -0.535 local terms energy: -36.362107 where: bonds (distance) C4'-P energy: -7.896 bonds (distance) P-C4' energy: -10.630 flat angles C4'-P-C4' energy: -8.949 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -2.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -49.562088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.562088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.562088 (E_RNA) where: Base-Base interactions energy: -19.177 where: short stacking energy: -19.177 Base-Backbone interact. energy: -0.002 local terms energy: -30.382606 where: bonds (distance) C4'-P energy: -4.116 bonds (distance) P-C4' energy: -7.898 flat angles C4'-P-C4' energy: -9.501 flat angles P-C4'-P energy: -3.445 tors. eta vs tors. theta energy: -5.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -51.400745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.400745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.400745 (E_RNA) where: Base-Base interactions energy: -16.892 where: short stacking energy: -15.689 Base-Backbone interact. energy: -0.051 local terms energy: -34.457295 where: bonds (distance) C4'-P energy: -8.207 bonds (distance) P-C4' energy: -9.270 flat angles C4'-P-C4' energy: -4.296 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: -6.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -104.758213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.758213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.758213 (E_RNA) where: Base-Base interactions energy: -62.766 where: short stacking energy: -32.835 Base-Backbone interact. energy: -0.010 local terms energy: -41.982091 where: bonds (distance) C4'-P energy: -8.547 bonds (distance) P-C4' energy: -9.239 flat angles C4'-P-C4' energy: -9.501 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -6.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -100.070443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.070443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.070443 (E_RNA) where: Base-Base interactions energy: -62.402 where: short stacking energy: -33.332 Base-Backbone interact. energy: -0.001 local terms energy: -37.666989 where: bonds (distance) C4'-P energy: -7.407 bonds (distance) P-C4' energy: -10.619 flat angles C4'-P-C4' energy: -10.438 flat angles P-C4'-P energy: -3.256 tors. eta vs tors. theta energy: -5.947 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: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -101.712243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.712243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.712243 (E_RNA) where: Base-Base interactions energy: -57.437 where: short stacking energy: -29.790 Base-Backbone interact. energy: -0.003 local terms energy: -44.272790 where: bonds (distance) C4'-P energy: -8.082 bonds (distance) P-C4' energy: -9.668 flat angles C4'-P-C4' energy: -10.105 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -11.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -75.314823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.314823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.314823 (E_RNA) where: Base-Base interactions energy: -42.654 where: short stacking energy: -22.060 Base-Backbone interact. energy: -0.074 local terms energy: -32.587158 where: bonds (distance) C4'-P energy: -6.973 bonds (distance) P-C4' energy: -8.703 flat angles C4'-P-C4' energy: -8.266 flat angles P-C4'-P energy: -7.088 tors. eta vs tors. theta energy: -1.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -59.438225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.438225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.438225 (E_RNA) where: Base-Base interactions energy: -23.248 where: short stacking energy: -23.248 Base-Backbone interact. energy: -0.000 local terms energy: -36.190036 where: bonds (distance) C4'-P energy: -8.331 bonds (distance) P-C4' energy: -8.727 flat angles C4'-P-C4' energy: -6.951 flat angles P-C4'-P energy: -5.146 tors. eta vs tors. theta energy: -7.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -66.872861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.872861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.872861 (E_RNA) where: Base-Base interactions energy: -27.166 where: short stacking energy: -24.488 Base-Backbone interact. energy: -0.036 local terms energy: -39.671424 where: bonds (distance) C4'-P energy: -7.681 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -7.261 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -6.163 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: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -50.353103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.353103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.353103 (E_RNA) where: Base-Base interactions energy: -19.099 where: short stacking energy: -16.076 Base-Backbone interact. energy: 0.004 local terms energy: -31.257768 where: bonds (distance) C4'-P energy: -4.231 bonds (distance) P-C4' energy: -7.923 flat angles C4'-P-C4' energy: -7.445 flat angles P-C4'-P energy: -8.143 tors. eta vs tors. theta energy: -3.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -66.559645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.559645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.559645 (E_RNA) where: Base-Base interactions energy: -27.756 where: short stacking energy: -27.756 Base-Backbone interact. energy: 0.521 local terms energy: -39.324353 where: bonds (distance) C4'-P energy: -9.428 bonds (distance) P-C4' energy: -8.798 flat angles C4'-P-C4' energy: -6.305 flat angles P-C4'-P energy: -6.434 tors. eta vs tors. theta energy: -8.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -52.873101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.873101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.873101 (E_RNA) where: Base-Base interactions energy: -20.385 where: short stacking energy: -20.385 Base-Backbone interact. energy: -0.003 local terms energy: -32.485195 where: bonds (distance) C4'-P energy: -8.306 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -9.629 flat angles P-C4'-P energy: -1.025 tors. eta vs tors. theta energy: -3.963 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: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -47.999993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.999993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.999993 (E_RNA) where: Base-Base interactions energy: -17.350 where: short stacking energy: -14.036 Base-Backbone interact. energy: -0.684 local terms energy: -29.966212 where: bonds (distance) C4'-P energy: -4.087 bonds (distance) P-C4' energy: -9.803 flat angles C4'-P-C4' energy: -9.342 flat angles P-C4'-P energy: -4.884 tors. eta vs tors. theta energy: -1.850 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: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -104.785024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.785024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.785024 (E_RNA) where: Base-Base interactions energy: -60.435 where: short stacking energy: -34.007 Base-Backbone interact. energy: -0.002 local terms energy: -44.348103 where: bonds (distance) C4'-P energy: -10.061 bonds (distance) P-C4' energy: -8.095 flat angles C4'-P-C4' energy: -8.706 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -9.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -104.068577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.068577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.068577 (E_RNA) where: Base-Base interactions energy: -58.199 where: short stacking energy: -35.138 Base-Backbone interact. energy: -0.001 local terms energy: -45.868439 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -7.725 flat angles C4'-P-C4' energy: -10.662 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -8.563 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: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -99.822368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.822368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.822368 (E_RNA) where: Base-Base interactions energy: -59.868 where: short stacking energy: -30.624 Base-Backbone interact. energy: -0.007 local terms energy: -39.948061 where: bonds (distance) C4'-P energy: -8.725 bonds (distance) P-C4' energy: -7.647 flat angles C4'-P-C4' energy: -10.282 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -6.575 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: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -66.492140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.492140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.492140 (E_RNA) where: Base-Base interactions energy: -30.718 where: short stacking energy: -25.227 Base-Backbone interact. energy: -0.069 local terms energy: -35.705521 where: bonds (distance) C4'-P energy: -3.863 bonds (distance) P-C4' energy: -9.591 flat angles C4'-P-C4' energy: -10.763 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -4.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -60.490578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.490578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.490578 (E_RNA) where: Base-Base interactions energy: -21.720 where: short stacking energy: -21.720 Base-Backbone interact. energy: -0.010 local terms energy: -38.760727 where: bonds (distance) C4'-P energy: -7.548 bonds (distance) P-C4' energy: -10.567 flat angles C4'-P-C4' energy: -7.821 flat angles P-C4'-P energy: -5.722 tors. eta vs tors. theta energy: -7.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -55.774085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.774085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.774085 (E_RNA) where: Base-Base interactions energy: -18.792 where: short stacking energy: -16.774 Base-Backbone interact. energy: -0.023 local terms energy: -36.959725 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -9.528 flat angles C4'-P-C4' energy: -6.643 flat angles P-C4'-P energy: -5.831 tors. eta vs tors. theta energy: -5.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -50.471173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.471173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.471173 (E_RNA) where: Base-Base interactions energy: -20.065 where: short stacking energy: -19.563 Base-Backbone interact. energy: -0.048 local terms energy: -30.358522 where: bonds (distance) C4'-P energy: -7.594 bonds (distance) P-C4' energy: -7.773 flat angles C4'-P-C4' energy: -8.639 flat angles P-C4'-P energy: -6.169 tors. eta vs tors. theta energy: -0.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -51.069470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.069470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.069470 (E_RNA) where: Base-Base interactions energy: -25.498 where: short stacking energy: -24.975 Base-Backbone interact. energy: -0.001 local terms energy: -25.570436 where: bonds (distance) C4'-P energy: -7.846 bonds (distance) P-C4' energy: -4.400 flat angles C4'-P-C4' energy: -7.436 flat angles P-C4'-P energy: -3.970 tors. eta vs tors. theta energy: -1.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -49.653440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.653440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.653440 (E_RNA) where: Base-Base interactions energy: -18.405 where: short stacking energy: -17.987 Base-Backbone interact. energy: -0.107 local terms energy: -31.141898 where: bonds (distance) C4'-P energy: -8.898 bonds (distance) P-C4' energy: -8.960 flat angles C4'-P-C4' energy: -6.674 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: 1.381 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: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -49.364371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.364371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.364371 (E_RNA) where: Base-Base interactions energy: -15.600 where: short stacking energy: -15.030 Base-Backbone interact. energy: -0.080 local terms energy: -33.684855 where: bonds (distance) C4'-P energy: -7.879 bonds (distance) P-C4' energy: -9.336 flat angles C4'-P-C4' energy: -8.585 flat angles P-C4'-P energy: -5.379 tors. eta vs tors. theta energy: -2.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -101.314460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.314460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.314460 (E_RNA) where: Base-Base interactions energy: -59.424 where: short stacking energy: -25.441 Base-Backbone interact. energy: -0.160 local terms energy: -41.730269 where: bonds (distance) C4'-P energy: -8.645 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -8.316 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -5.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -97.177907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.177907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.177907 (E_RNA) where: Base-Base interactions energy: -59.950 where: short stacking energy: -27.989 Base-Backbone interact. energy: -0.000 local terms energy: -37.227544 where: bonds (distance) C4'-P energy: -9.878 bonds (distance) P-C4' energy: -7.572 flat angles C4'-P-C4' energy: -6.892 flat angles P-C4'-P energy: -4.973 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -96.052262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.052262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.052262 (E_RNA) where: Base-Base interactions energy: -54.296 where: short stacking energy: -27.274 Base-Backbone interact. energy: -0.004 local terms energy: -41.752660 where: bonds (distance) C4'-P energy: -8.951 bonds (distance) P-C4' energy: -9.982 flat angles C4'-P-C4' energy: -8.789 flat angles P-C4'-P energy: -4.269 tors. eta vs tors. theta energy: -9.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -60.321604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.321604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.321604 (E_RNA) where: Base-Base interactions energy: -24.025 where: short stacking energy: -24.025 Base-Backbone interact. energy: -0.001 local terms energy: -36.294915 where: bonds (distance) C4'-P energy: -7.284 bonds (distance) P-C4' energy: -9.803 flat angles C4'-P-C4' energy: -7.117 flat angles P-C4'-P energy: -5.993 tors. eta vs tors. theta energy: -6.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -62.376317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.376317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.376317 (E_RNA) where: Base-Base interactions energy: -26.589 where: short stacking energy: -26.589 Base-Backbone interact. energy: -0.068 local terms energy: -35.719028 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -9.144 flat angles C4'-P-C4' energy: -7.127 flat angles P-C4'-P energy: -3.285 tors. eta vs tors. theta energy: -5.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -65.745586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.745586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.745586 (E_RNA) where: Base-Base interactions energy: -32.851 where: short stacking energy: -16.937 Base-Backbone interact. energy: 0.999 local terms energy: -33.893244 where: bonds (distance) C4'-P energy: -8.732 bonds (distance) P-C4' energy: -9.572 flat angles C4'-P-C4' energy: -8.452 flat angles P-C4'-P energy: -6.045 tors. eta vs tors. theta energy: -1.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -51.258036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.258036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.258036 (E_RNA) where: Base-Base interactions energy: -23.747 where: short stacking energy: -7.387 Base-Backbone interact. energy: -0.264 local terms energy: -27.247050 where: bonds (distance) C4'-P energy: -7.151 bonds (distance) P-C4' energy: -9.806 flat angles C4'-P-C4' energy: -6.239 flat angles P-C4'-P energy: -4.129 tors. eta vs tors. theta energy: 0.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -62.482003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.482003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.482003 (E_RNA) where: Base-Base interactions energy: -30.858 where: short stacking energy: -24.272 Base-Backbone interact. energy: -0.042 local terms energy: -31.582096 where: bonds (distance) C4'-P energy: -7.229 bonds (distance) P-C4' energy: -6.862 flat angles C4'-P-C4' energy: -9.253 flat angles P-C4'-P energy: -2.904 tors. eta vs tors. theta energy: -5.335 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: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -47.328853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.328853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.328853 (E_RNA) where: Base-Base interactions energy: -18.808 where: short stacking energy: -18.808 Base-Backbone interact. energy: -0.043 local terms energy: -28.477728 where: bonds (distance) C4'-P energy: -7.515 bonds (distance) P-C4' energy: -9.603 flat angles C4'-P-C4' energy: -3.959 flat angles P-C4'-P energy: -4.123 tors. eta vs tors. theta energy: -3.277 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: 361 Temperature: 1.350000 Total energy: -45.617933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.617933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.617933 (E_RNA) where: Base-Base interactions energy: -18.313 where: short stacking energy: -17.790 Base-Backbone interact. energy: -0.135 local terms energy: -27.169549 where: bonds (distance) C4'-P energy: -8.583 bonds (distance) P-C4' energy: -9.126 flat angles C4'-P-C4' energy: -5.521 flat angles P-C4'-P energy: -1.400 tors. eta vs tors. theta energy: -2.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -107.499365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.499365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.499365 (E_RNA) where: Base-Base interactions energy: -67.500 where: short stacking energy: -31.072 Base-Backbone interact. energy: -0.002 local terms energy: -39.997223 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -9.619 flat angles C4'-P-C4' energy: -8.380 flat angles P-C4'-P energy: -6.404 tors. eta vs tors. theta energy: -6.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -97.696161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.696161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.696161 (E_RNA) where: Base-Base interactions energy: -55.843 where: short stacking energy: -30.177 Base-Backbone interact. energy: -0.002 local terms energy: -41.850920 where: bonds (distance) C4'-P energy: -6.752 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -9.790 flat angles P-C4'-P energy: -3.238 tors. eta vs tors. theta energy: -10.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -102.846310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.846310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.846310 (E_RNA) where: Base-Base interactions energy: -61.681 where: short stacking energy: -29.116 Base-Backbone interact. energy: -0.103 local terms energy: -41.062349 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -10.060 flat angles C4'-P-C4' energy: -10.177 flat angles P-C4'-P energy: -0.951 tors. eta vs tors. theta energy: -10.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -70.294030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.294030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.294030 (E_RNA) where: Base-Base interactions energy: -33.444 where: short stacking energy: -25.269 Base-Backbone interact. energy: -0.001 local terms energy: -36.849586 where: bonds (distance) C4'-P energy: -8.554 bonds (distance) P-C4' energy: -8.010 flat angles C4'-P-C4' energy: -10.707 flat angles P-C4'-P energy: -3.763 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: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -72.444491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.444491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.444491 (E_RNA) where: Base-Base interactions energy: -30.268 where: short stacking energy: -24.570 Base-Backbone interact. energy: -0.110 local terms energy: -42.066466 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -9.095 flat angles C4'-P-C4' energy: -10.475 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -5.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -60.544409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.544409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.544409 (E_RNA) where: Base-Base interactions energy: -24.435 where: short stacking energy: -24.435 Base-Backbone interact. energy: -0.011 local terms energy: -36.098125 where: bonds (distance) C4'-P energy: -7.345 bonds (distance) P-C4' energy: -8.700 flat angles C4'-P-C4' energy: -9.728 flat angles P-C4'-P energy: -4.967 tors. eta vs tors. theta energy: -5.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -64.153222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.153222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.153222 (E_RNA) where: Base-Base interactions energy: -23.965 where: short stacking energy: -23.965 Base-Backbone interact. energy: 0.256 local terms energy: -40.444035 where: bonds (distance) C4'-P energy: -9.237 bonds (distance) P-C4' energy: -8.291 flat angles C4'-P-C4' energy: -8.357 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -8.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -69.566287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.566287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.566287 (E_RNA) where: Base-Base interactions energy: -23.888 where: short stacking energy: -22.428 Base-Backbone interact. energy: -0.080 local terms energy: -45.597795 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -9.140 flat angles P-C4'-P energy: -5.826 tors. eta vs tors. theta energy: -10.835 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: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -55.086605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.086605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.086605 (E_RNA) where: Base-Base interactions energy: -21.393 where: short stacking energy: -14.493 Base-Backbone interact. energy: -0.011 local terms energy: -33.682739 where: bonds (distance) C4'-P energy: -9.779 bonds (distance) P-C4' energy: -9.870 flat angles C4'-P-C4' energy: -7.161 flat angles P-C4'-P energy: -4.799 tors. eta vs tors. theta energy: -2.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -53.530070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.530070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.530070 (E_RNA) where: Base-Base interactions energy: -20.006 where: short stacking energy: -20.006 Base-Backbone interact. energy: -0.011 local terms energy: -33.512885 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -9.467 flat angles C4'-P-C4' energy: -7.272 flat angles P-C4'-P energy: -2.700 tors. eta vs tors. theta energy: -4.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -98.757918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.757918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.757918 (E_RNA) where: Base-Base interactions energy: -56.584 where: short stacking energy: -29.159 Base-Backbone interact. energy: -0.685 local terms energy: -41.488908 where: bonds (distance) C4'-P energy: -9.903 bonds (distance) P-C4' energy: -8.925 flat angles C4'-P-C4' energy: -6.597 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -8.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -81.446823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.446823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.446823 (E_RNA) where: Base-Base interactions energy: -50.689 where: short stacking energy: -24.421 Base-Backbone interact. energy: -0.000 local terms energy: -30.758039 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -8.671 flat angles C4'-P-C4' energy: -7.668 flat angles P-C4'-P energy: -1.814 tors. eta vs tors. theta energy: -4.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -100.598942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.598942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.598942 (E_RNA) where: Base-Base interactions energy: -60.039 where: short stacking energy: -33.504 Base-Backbone interact. energy: 0.432 local terms energy: -40.991830 where: bonds (distance) C4'-P energy: -7.610 bonds (distance) P-C4' energy: -7.850 flat angles C4'-P-C4' energy: -9.866 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -9.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -64.102105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.102105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.102105 (E_RNA) where: Base-Base interactions energy: -26.038 where: short stacking energy: -20.521 Base-Backbone interact. energy: -0.015 local terms energy: -38.048706 where: bonds (distance) C4'-P energy: -7.685 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -8.432 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: -4.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -66.978879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.978879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.978879 (E_RNA) where: Base-Base interactions energy: -32.461 where: short stacking energy: -23.808 Base-Backbone interact. energy: -0.001 local terms energy: -34.516691 where: bonds (distance) C4'-P energy: -7.102 bonds (distance) P-C4' energy: -8.933 flat angles C4'-P-C4' energy: -8.055 flat angles P-C4'-P energy: -4.512 tors. eta vs tors. theta energy: -5.916 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: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -60.909724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.909724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.909724 (E_RNA) where: Base-Base interactions energy: -22.731 where: short stacking energy: -22.731 Base-Backbone interact. energy: -0.028 local terms energy: -38.151118 where: bonds (distance) C4'-P energy: -8.331 bonds (distance) P-C4' energy: -9.386 flat angles C4'-P-C4' energy: -7.988 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: -6.656 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: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -52.457528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.457528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.457528 (E_RNA) where: Base-Base interactions energy: -17.846 where: short stacking energy: -17.248 Base-Backbone interact. energy: -0.131 local terms energy: -34.480446 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -9.969 flat angles C4'-P-C4' energy: -7.931 flat angles P-C4'-P energy: -5.717 tors. eta vs tors. theta energy: -0.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -54.422277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.422277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.422277 (E_RNA) where: Base-Base interactions energy: -20.510 where: short stacking energy: -13.127 Base-Backbone interact. energy: 0.700 local terms energy: -34.612567 where: bonds (distance) C4'-P energy: -6.475 bonds (distance) P-C4' energy: -8.030 flat angles C4'-P-C4' energy: -6.571 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -5.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -59.087010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.087010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.087010 (E_RNA) where: Base-Base interactions energy: -26.271 where: short stacking energy: -26.271 Base-Backbone interact. energy: -0.027 local terms energy: -32.789017 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -7.615 flat angles C4'-P-C4' energy: -9.788 flat angles P-C4'-P energy: -3.570 tors. eta vs tors. theta energy: -2.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -53.271774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.271774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.271774 (E_RNA) where: Base-Base interactions energy: -23.278 where: short stacking energy: -22.371 Base-Backbone interact. energy: -0.004 local terms energy: -29.989927 where: bonds (distance) C4'-P energy: -1.993 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -8.692 flat angles P-C4'-P energy: -6.529 tors. eta vs tors. theta energy: -1.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -78.344155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.344155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.344155 (E_RNA) where: Base-Base interactions energy: -38.023 where: short stacking energy: -28.563 Base-Backbone interact. energy: -0.005 local terms energy: -40.316948 where: bonds (distance) C4'-P energy: -9.056 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -8.275 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -4.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -99.666478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.666478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.666478 (E_RNA) where: Base-Base interactions energy: -56.880 where: short stacking energy: -29.980 Base-Backbone interact. energy: 0.818 local terms energy: -43.604584 where: bonds (distance) C4'-P energy: -7.850 bonds (distance) P-C4' energy: -9.277 flat angles C4'-P-C4' energy: -9.451 flat angles P-C4'-P energy: -7.571 tors. eta vs tors. theta energy: -9.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -101.726293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.726293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.726293 (E_RNA) where: Base-Base interactions energy: -59.908 where: short stacking energy: -28.596 Base-Backbone interact. energy: -0.155 local terms energy: -41.663292 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -8.911 flat angles C4'-P-C4' energy: -7.214 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -8.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -85.000188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.000188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.000188 (E_RNA) where: Base-Base interactions energy: -48.735 where: short stacking energy: -25.527 Base-Backbone interact. energy: -0.424 local terms energy: -35.840511 where: bonds (distance) C4'-P energy: -5.449 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -8.574 flat angles P-C4'-P energy: -4.874 tors. eta vs tors. theta energy: -6.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -55.794322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.794322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.794322 (E_RNA) where: Base-Base interactions energy: -21.334 where: short stacking energy: -19.561 Base-Backbone interact. energy: -0.002 local terms energy: -34.458694 where: bonds (distance) C4'-P energy: -9.850 bonds (distance) P-C4' energy: -10.920 flat angles C4'-P-C4' energy: -4.597 flat angles P-C4'-P energy: -4.654 tors. eta vs tors. theta energy: -4.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -58.236822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.236822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.236822 (E_RNA) where: Base-Base interactions energy: -23.865 where: short stacking energy: -17.957 Base-Backbone interact. energy: -0.013 local terms energy: -34.359081 where: bonds (distance) C4'-P energy: -8.446 bonds (distance) P-C4' energy: -7.905 flat angles C4'-P-C4' energy: -10.550 flat angles P-C4'-P energy: -6.017 tors. eta vs tors. theta energy: -1.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -55.731845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.731845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.731845 (E_RNA) where: Base-Base interactions energy: -17.042 where: short stacking energy: -13.057 Base-Backbone interact. energy: -0.087 local terms energy: -38.602598 where: bonds (distance) C4'-P energy: -10.019 bonds (distance) P-C4' energy: -8.960 flat angles C4'-P-C4' energy: -8.971 flat angles P-C4'-P energy: -7.211 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: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -54.374902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.374902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.374902 (E_RNA) where: Base-Base interactions energy: -27.984 where: short stacking energy: -25.450 Base-Backbone interact. energy: -0.035 local terms energy: -26.356387 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -6.950 flat angles C4'-P-C4' energy: -5.436 flat angles P-C4'-P energy: -2.125 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: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -51.750218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.750218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.750218 (E_RNA) where: Base-Base interactions energy: -19.875 where: short stacking energy: -19.252 Base-Backbone interact. energy: -0.109 local terms energy: -31.765972 where: bonds (distance) C4'-P energy: -5.984 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -9.953 flat angles P-C4'-P energy: -4.132 tors. eta vs tors. theta energy: -2.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -55.769323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.769323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.769323 (E_RNA) where: Base-Base interactions energy: -23.285 where: short stacking energy: -20.043 Base-Backbone interact. energy: -0.023 local terms energy: -32.461539 where: bonds (distance) C4'-P energy: -7.532 bonds (distance) P-C4' energy: -7.947 flat angles C4'-P-C4' energy: -9.862 flat angles P-C4'-P energy: -2.771 tors. eta vs tors. theta energy: -4.349 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: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -84.459912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.459912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.459912 (E_RNA) where: Base-Base interactions energy: -45.278 where: short stacking energy: -29.883 Base-Backbone interact. energy: -1.684 local terms energy: -37.497822 where: bonds (distance) C4'-P energy: -8.910 bonds (distance) P-C4' energy: -9.985 flat angles C4'-P-C4' energy: -8.555 flat angles P-C4'-P energy: -2.713 tors. eta vs tors. theta energy: -7.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -102.782455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.782455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.782455 (E_RNA) where: Base-Base interactions energy: -56.788 where: short stacking energy: -28.819 Base-Backbone interact. energy: -0.001 local terms energy: -45.993674 where: bonds (distance) C4'-P energy: -8.545 bonds (distance) P-C4' energy: -9.757 flat angles C4'-P-C4' energy: -7.429 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -12.092 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: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -91.441663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.441663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.441663 (E_RNA) where: Base-Base interactions energy: -55.746 where: short stacking energy: -27.876 Base-Backbone interact. energy: -0.060 local terms energy: -35.634900 where: bonds (distance) C4'-P energy: -4.258 bonds (distance) P-C4' energy: -7.558 flat angles C4'-P-C4' energy: -9.952 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -5.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -97.945374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.945374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.945374 (E_RNA) where: Base-Base interactions energy: -57.139 where: short stacking energy: -26.208 Base-Backbone interact. energy: -0.126 local terms energy: -40.680594 where: bonds (distance) C4'-P energy: -9.466 bonds (distance) P-C4' energy: -10.327 flat angles C4'-P-C4' energy: -8.045 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: -6.872 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: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -57.135466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.135466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.135466 (E_RNA) where: Base-Base interactions energy: -20.573 where: short stacking energy: -11.474 Base-Backbone interact. energy: -0.058 local terms energy: -36.504442 where: bonds (distance) C4'-P energy: -9.325 bonds (distance) P-C4' energy: -9.545 flat angles C4'-P-C4' energy: -9.055 flat angles P-C4'-P energy: -5.910 tors. eta vs tors. theta energy: -2.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -54.028770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.028770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.028770 (E_RNA) where: Base-Base interactions energy: -26.373 where: short stacking energy: -18.388 Base-Backbone interact. energy: -0.244 local terms energy: -27.412123 where: bonds (distance) C4'-P energy: -8.413 bonds (distance) P-C4' energy: -8.841 flat angles C4'-P-C4' energy: -6.002 flat angles P-C4'-P energy: -4.705 tors. eta vs tors. theta energy: 0.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -62.951110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.951110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.951110 (E_RNA) where: Base-Base interactions energy: -29.729 where: short stacking energy: -26.172 Base-Backbone interact. energy: -0.000 local terms energy: -33.221678 where: bonds (distance) C4'-P energy: -1.869 bonds (distance) P-C4' energy: -10.125 flat angles C4'-P-C4' energy: -9.692 flat angles P-C4'-P energy: -2.793 tors. eta vs tors. theta energy: -8.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -51.544703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.544703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.544703 (E_RNA) where: Base-Base interactions energy: -23.148 where: short stacking energy: -18.718 Base-Backbone interact. energy: 0.878 local terms energy: -29.274668 where: bonds (distance) C4'-P energy: -4.749 bonds (distance) P-C4' energy: -10.665 flat angles C4'-P-C4' energy: -7.658 flat angles P-C4'-P energy: -3.899 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: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -50.712570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.712570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.712570 (E_RNA) where: Base-Base interactions energy: -17.746 where: short stacking energy: -16.879 Base-Backbone interact. energy: -0.840 local terms energy: -32.126015 where: bonds (distance) C4'-P energy: -7.772 bonds (distance) P-C4' energy: -9.561 flat angles C4'-P-C4' energy: -9.208 flat angles P-C4'-P energy: -3.343 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: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -43.452224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.452224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.452224 (E_RNA) where: Base-Base interactions energy: -15.286 where: short stacking energy: -9.059 Base-Backbone interact. energy: -0.089 local terms energy: -28.076705 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -4.003 flat angles P-C4'-P energy: -3.023 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: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -103.194263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.194263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.194263 (E_RNA) where: Base-Base interactions energy: -63.061 where: short stacking energy: -30.093 Base-Backbone interact. energy: -1.465 local terms energy: -38.668758 where: bonds (distance) C4'-P energy: -10.019 bonds (distance) P-C4' energy: -10.687 flat angles C4'-P-C4' energy: -6.566 flat angles P-C4'-P energy: -6.422 tors. eta vs tors. theta energy: -4.975 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: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -90.507235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.507235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.507235 (E_RNA) where: Base-Base interactions energy: -53.224 where: short stacking energy: -27.084 Base-Backbone interact. energy: -0.047 local terms energy: -37.236387 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -9.048 flat angles C4'-P-C4' energy: -6.946 flat angles P-C4'-P energy: -6.896 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: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -92.180348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.180348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.180348 (E_RNA) where: Base-Base interactions energy: -54.952 where: short stacking energy: -28.265 Base-Backbone interact. energy: -0.001 local terms energy: -37.227344 where: bonds (distance) C4'-P energy: -9.088 bonds (distance) P-C4' energy: -10.035 flat angles C4'-P-C4' energy: -9.005 flat angles P-C4'-P energy: -4.908 tors. eta vs tors. theta energy: -4.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -94.442104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.442104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.442104 (E_RNA) where: Base-Base interactions energy: -60.463 where: short stacking energy: -30.403 Base-Backbone interact. energy: 1.163 local terms energy: -35.142428 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -5.640 flat angles C4'-P-C4' energy: -9.582 flat angles P-C4'-P energy: -4.079 tors. eta vs tors. theta energy: -6.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -76.903841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.903841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.903841 (E_RNA) where: Base-Base interactions energy: -40.525 where: short stacking energy: -19.760 Base-Backbone interact. energy: -0.065 local terms energy: -36.313522 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -9.394 flat angles P-C4'-P energy: -4.321 tors. eta vs tors. theta energy: -4.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -54.345296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.345296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.345296 (E_RNA) where: Base-Base interactions energy: -19.220 where: short stacking energy: -17.929 Base-Backbone interact. energy: -0.331 local terms energy: -34.793835 where: bonds (distance) C4'-P energy: -7.275 bonds (distance) P-C4' energy: -9.377 flat angles C4'-P-C4' energy: -8.873 flat angles P-C4'-P energy: -6.541 tors. eta vs tors. theta energy: -2.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -62.532665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.532665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.532665 (E_RNA) where: Base-Base interactions energy: -26.457 where: short stacking energy: -26.437 Base-Backbone interact. energy: -0.000 local terms energy: -36.075585 where: bonds (distance) C4'-P energy: -8.650 bonds (distance) P-C4' energy: -7.910 flat angles C4'-P-C4' energy: -8.286 flat angles P-C4'-P energy: -3.450 tors. eta vs tors. theta energy: -7.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -58.688475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.688475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.688475 (E_RNA) where: Base-Base interactions energy: -24.301 where: short stacking energy: -24.301 Base-Backbone interact. energy: -0.027 local terms energy: -34.360584 where: bonds (distance) C4'-P energy: -6.725 bonds (distance) P-C4' energy: -8.746 flat angles C4'-P-C4' energy: -7.764 flat angles P-C4'-P energy: -4.845 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -56.337486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.337486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.337486 (E_RNA) where: Base-Base interactions energy: -22.072 where: short stacking energy: -11.289 Base-Backbone interact. energy: -0.147 local terms energy: -34.117881 where: bonds (distance) C4'-P energy: -6.691 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -9.058 flat angles P-C4'-P energy: -5.579 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: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -54.194669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.194669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.194669 (E_RNA) where: Base-Base interactions energy: -22.319 where: short stacking energy: -22.319 Base-Backbone interact. energy: -0.100 local terms energy: -31.775666 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -2.136 flat angles P-C4'-P energy: -5.936 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: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -97.154162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.154162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.154162 (E_RNA) where: Base-Base interactions energy: -57.921 where: short stacking energy: -29.052 Base-Backbone interact. energy: -0.270 local terms energy: -38.962541 where: bonds (distance) C4'-P energy: -9.018 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -5.633 flat angles P-C4'-P energy: -4.263 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: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -101.006362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.006362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.006362 (E_RNA) where: Base-Base interactions energy: -62.227 where: short stacking energy: -32.678 Base-Backbone interact. energy: -0.001 local terms energy: -38.778157 where: bonds (distance) C4'-P energy: -7.817 bonds (distance) P-C4' energy: -9.693 flat angles C4'-P-C4' energy: -7.477 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -6.326 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: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -93.688895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.688895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.688895 (E_RNA) where: Base-Base interactions energy: -58.108 where: short stacking energy: -25.971 Base-Backbone interact. energy: -0.054 local terms energy: -35.527298 where: bonds (distance) C4'-P energy: -8.199 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -9.302 flat angles P-C4'-P energy: -3.039 tors. eta vs tors. theta energy: -6.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -62.111174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.111174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.111174 (E_RNA) where: Base-Base interactions energy: -26.741 where: short stacking energy: -26.741 Base-Backbone interact. energy: -0.005 local terms energy: -35.365333 where: bonds (distance) C4'-P energy: -8.674 bonds (distance) P-C4' energy: -8.426 flat angles C4'-P-C4' energy: -6.181 flat angles P-C4'-P energy: -7.191 tors. eta vs tors. theta energy: -4.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -86.545538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.545538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.545538 (E_RNA) where: Base-Base interactions energy: -53.308 where: short stacking energy: -27.153 Base-Backbone interact. energy: -0.152 local terms energy: -33.085548 where: bonds (distance) C4'-P energy: -7.743 bonds (distance) P-C4' energy: -5.911 flat angles C4'-P-C4' energy: -9.878 flat angles P-C4'-P energy: -5.361 tors. eta vs tors. theta energy: -4.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -62.413814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.413814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.413814 (E_RNA) where: Base-Base interactions energy: -24.799 where: short stacking energy: -21.374 Base-Backbone interact. energy: -0.073 local terms energy: -37.541234 where: bonds (distance) C4'-P energy: -8.392 bonds (distance) P-C4' energy: -6.763 flat angles C4'-P-C4' energy: -9.184 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -6.392 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: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -56.259136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.259136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.259136 (E_RNA) where: Base-Base interactions energy: -24.694 where: short stacking energy: -20.074 Base-Backbone interact. energy: -0.096 local terms energy: -31.468719 where: bonds (distance) C4'-P energy: -6.909 bonds (distance) P-C4' energy: -8.333 flat angles C4'-P-C4' energy: -9.551 flat angles P-C4'-P energy: -2.001 tors. eta vs tors. theta energy: -4.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -48.206210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.206210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.206210 (E_RNA) where: Base-Base interactions energy: -19.617 where: short stacking energy: -17.870 Base-Backbone interact. energy: -0.116 local terms energy: -28.472370 where: bonds (distance) C4'-P energy: -9.581 bonds (distance) P-C4' energy: -7.157 flat angles C4'-P-C4' energy: -4.747 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: 0.270 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: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -56.106715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.106715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.106715 (E_RNA) where: Base-Base interactions energy: -22.692 where: short stacking energy: -22.692 Base-Backbone interact. energy: -0.031 local terms energy: -33.383465 where: bonds (distance) C4'-P energy: -7.292 bonds (distance) P-C4' energy: -9.595 flat angles C4'-P-C4' energy: -8.876 flat angles P-C4'-P energy: -5.091 tors. eta vs tors. theta energy: -2.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -46.781883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.781883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.781883 (E_RNA) where: Base-Base interactions energy: -16.647 where: short stacking energy: -12.608 Base-Backbone interact. energy: -0.041 local terms energy: -30.094664 where: bonds (distance) C4'-P energy: -9.254 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -6.196 flat angles P-C4'-P energy: -4.664 tors. eta vs tors. theta energy: 0.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -101.950635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.950635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.950635 (E_RNA) where: Base-Base interactions energy: -64.269 where: short stacking energy: -28.310 Base-Backbone interact. energy: -0.119 local terms energy: -37.562480 where: bonds (distance) C4'-P energy: -9.399 bonds (distance) P-C4' energy: -9.936 flat angles C4'-P-C4' energy: -9.034 flat angles P-C4'-P energy: -4.778 tors. eta vs tors. theta energy: -4.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -100.157004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.157004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.157004 (E_RNA) where: Base-Base interactions energy: -64.138 where: short stacking energy: -27.485 Base-Backbone interact. energy: -0.109 local terms energy: -35.910058 where: bonds (distance) C4'-P energy: -6.004 bonds (distance) P-C4' energy: -8.941 flat angles C4'-P-C4' energy: -8.740 flat angles P-C4'-P energy: -4.025 tors. eta vs tors. theta energy: -8.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -78.320578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.320578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.320578 (E_RNA) where: Base-Base interactions energy: -45.040 where: short stacking energy: -29.355 Base-Backbone interact. energy: -0.000 local terms energy: -33.279839 where: bonds (distance) C4'-P energy: -8.923 bonds (distance) P-C4' energy: -9.389 flat angles C4'-P-C4' energy: -8.391 flat angles P-C4'-P energy: -2.490 tors. eta vs tors. theta energy: -4.086 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: 368 Temperature: 1.050000 Total energy: -89.407660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.407660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.407660 (E_RNA) where: Base-Base interactions energy: -52.066 where: short stacking energy: -22.667 Base-Backbone interact. energy: -0.014 local terms energy: -37.327713 where: bonds (distance) C4'-P energy: -4.820 bonds (distance) P-C4' energy: -9.313 flat angles C4'-P-C4' energy: -9.257 flat angles P-C4'-P energy: -3.863 tors. eta vs tors. theta energy: -10.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -86.928774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.928774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.928774 (E_RNA) where: Base-Base interactions energy: -50.463 where: short stacking energy: -21.551 Base-Backbone interact. energy: -0.000 local terms energy: -36.465769 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -7.383 flat angles C4'-P-C4' energy: -9.191 flat angles P-C4'-P energy: -5.677 tors. eta vs tors. theta energy: -3.947 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: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -63.156706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.156706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.156706 (E_RNA) where: Base-Base interactions energy: -33.469 where: short stacking energy: -21.852 Base-Backbone interact. energy: 0.675 local terms energy: -30.363409 where: bonds (distance) C4'-P energy: -8.099 bonds (distance) P-C4' energy: -6.880 flat angles C4'-P-C4' energy: -5.847 flat angles P-C4'-P energy: -4.879 tors. eta vs tors. theta energy: -4.659 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: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -53.726565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.726565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.726565 (E_RNA) where: Base-Base interactions energy: -21.783 where: short stacking energy: -21.783 Base-Backbone interact. energy: -0.000 local terms energy: -31.942943 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -5.423 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: 0.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -53.153718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.153718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.153718 (E_RNA) where: Base-Base interactions energy: -16.452 where: short stacking energy: -12.591 Base-Backbone interact. energy: -1.116 local terms energy: -35.585061 where: bonds (distance) C4'-P energy: -9.271 bonds (distance) P-C4' energy: -10.115 flat angles C4'-P-C4' energy: -8.018 flat angles P-C4'-P energy: -6.003 tors. eta vs tors. theta energy: -2.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -49.785120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.785120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.785120 (E_RNA) where: Base-Base interactions energy: -16.430 where: short stacking energy: -15.772 Base-Backbone interact. energy: 0.360 local terms energy: -33.714984 where: bonds (distance) C4'-P energy: -10.963 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -7.579 flat angles P-C4'-P energy: -3.692 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: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -54.254413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.254413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.254413 (E_RNA) where: Base-Base interactions energy: -21.642 where: short stacking energy: -18.732 Base-Backbone interact. energy: -0.089 local terms energy: -32.523202 where: bonds (distance) C4'-P energy: -6.956 bonds (distance) P-C4' energy: -6.294 flat angles C4'-P-C4' energy: -9.006 flat angles P-C4'-P energy: -4.925 tors. eta vs tors. theta energy: -5.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -113.802804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.802804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.802804 (E_RNA) where: Base-Base interactions energy: -67.455 where: short stacking energy: -35.437 Base-Backbone interact. energy: -0.005 local terms energy: -46.342308 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -10.606 flat angles C4'-P-C4' energy: -9.639 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -9.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -98.717617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.717617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.717617 (E_RNA) where: Base-Base interactions energy: -60.709 where: short stacking energy: -24.749 Base-Backbone interact. energy: -0.051 local terms energy: -37.957062 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -8.678 flat angles C4'-P-C4' energy: -6.951 flat angles P-C4'-P energy: -3.727 tors. eta vs tors. theta energy: -8.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -95.139913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.139913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.139913 (E_RNA) where: Base-Base interactions energy: -58.078 where: short stacking energy: -29.239 Base-Backbone interact. energy: -0.000 local terms energy: -37.061844 where: bonds (distance) C4'-P energy: -7.411 bonds (distance) P-C4' energy: -9.746 flat angles C4'-P-C4' energy: -9.590 flat angles P-C4'-P energy: -3.737 tors. eta vs tors. theta energy: -6.578 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: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -96.485078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.485078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.485078 (E_RNA) where: Base-Base interactions energy: -56.234 where: short stacking energy: -26.936 Base-Backbone interact. energy: -0.037 local terms energy: -40.214326 where: bonds (distance) C4'-P energy: -8.790 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -8.324 flat angles P-C4'-P energy: -7.860 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: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -76.173710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.173710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.173710 (E_RNA) where: Base-Base interactions energy: -40.448 where: short stacking energy: -27.011 Base-Backbone interact. energy: -0.047 local terms energy: -35.678410 where: bonds (distance) C4'-P energy: -8.857 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -9.917 flat angles P-C4'-P energy: -5.362 tors. eta vs tors. theta energy: -3.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -69.645990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.645990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.645990 (E_RNA) where: Base-Base interactions energy: -31.005 where: short stacking energy: -25.463 Base-Backbone interact. energy: -0.071 local terms energy: -38.569800 where: bonds (distance) C4'-P energy: -7.457 bonds (distance) P-C4' energy: -9.671 flat angles C4'-P-C4' energy: -7.810 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: -5.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -60.001096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.001096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.001096 (E_RNA) where: Base-Base interactions energy: -29.910 where: short stacking energy: -16.520 Base-Backbone interact. energy: -0.036 local terms energy: -30.054597 where: bonds (distance) C4'-P energy: -5.478 bonds (distance) P-C4' energy: -8.358 flat angles C4'-P-C4' energy: -9.770 flat angles P-C4'-P energy: -4.777 tors. eta vs tors. theta energy: -1.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -53.814359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.814359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.814359 (E_RNA) where: Base-Base interactions energy: -19.749 where: short stacking energy: -19.476 Base-Backbone interact. energy: -0.004 local terms energy: -34.060648 where: bonds (distance) C4'-P energy: -8.240 bonds (distance) P-C4' energy: -11.607 flat angles C4'-P-C4' energy: -6.754 flat angles P-C4'-P energy: -7.561 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: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -47.424162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.424162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.424162 (E_RNA) where: Base-Base interactions energy: -20.730 where: short stacking energy: -11.731 Base-Backbone interact. energy: -0.063 local terms energy: -26.630801 where: bonds (distance) C4'-P energy: -4.771 bonds (distance) P-C4' energy: -5.984 flat angles C4'-P-C4' energy: -4.488 flat angles P-C4'-P energy: -8.450 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: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -52.011012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.011012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.011012 (E_RNA) where: Base-Base interactions energy: -17.837 where: short stacking energy: -17.837 Base-Backbone interact. energy: -0.202 local terms energy: -33.972264 where: bonds (distance) C4'-P energy: -7.106 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -8.743 flat angles P-C4'-P energy: -4.954 tors. eta vs tors. theta energy: -2.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -97.470939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.470939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.470939 (E_RNA) where: Base-Base interactions energy: -57.158 where: short stacking energy: -28.247 Base-Backbone interact. energy: -0.000 local terms energy: -40.312121 where: bonds (distance) C4'-P energy: -8.674 bonds (distance) P-C4' energy: -10.665 flat angles C4'-P-C4' energy: -7.361 flat angles P-C4'-P energy: -5.448 tors. eta vs tors. theta energy: -8.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -108.236372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.236372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.236372 (E_RNA) where: Base-Base interactions energy: -65.439 where: short stacking energy: -37.434 Base-Backbone interact. energy: -0.048 local terms energy: -42.749309 where: bonds (distance) C4'-P energy: -8.296 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -9.547 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: -9.541 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: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -99.057042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.057042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.057042 (E_RNA) where: Base-Base interactions energy: -57.066 where: short stacking energy: -29.487 Base-Backbone interact. energy: -0.004 local terms energy: -41.987248 where: bonds (distance) C4'-P energy: -8.339 bonds (distance) P-C4' energy: -10.585 flat angles C4'-P-C4' energy: -8.517 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: -7.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -96.249265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.249265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.249265 (E_RNA) where: Base-Base interactions energy: -60.793 where: short stacking energy: -32.994 Base-Backbone interact. energy: -0.570 local terms energy: -34.886147 where: bonds (distance) C4'-P energy: -9.440 bonds (distance) P-C4' energy: -8.392 flat angles C4'-P-C4' energy: -5.755 flat angles P-C4'-P energy: -3.722 tors. eta vs tors. theta energy: -7.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -60.584919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.584919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.584919 (E_RNA) where: Base-Base interactions energy: -25.112 where: short stacking energy: -23.486 Base-Backbone interact. energy: -0.048 local terms energy: -35.424797 where: bonds (distance) C4'-P energy: -8.276 bonds (distance) P-C4' energy: -9.529 flat angles C4'-P-C4' energy: -10.136 flat angles P-C4'-P energy: -2.474 tors. eta vs tors. theta energy: -5.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -62.425352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.425352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.425352 (E_RNA) where: Base-Base interactions energy: -31.586 where: short stacking energy: -19.778 Base-Backbone interact. energy: -0.003 local terms energy: -30.836700 where: bonds (distance) C4'-P energy: -7.200 bonds (distance) P-C4' energy: -8.736 flat angles C4'-P-C4' energy: -6.833 flat angles P-C4'-P energy: -4.364 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: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -64.041213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.041213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.041213 (E_RNA) where: Base-Base interactions energy: -29.601 where: short stacking energy: -10.595 Base-Backbone interact. energy: -0.040 local terms energy: -34.400838 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -8.886 flat angles C4'-P-C4' energy: -9.538 flat angles P-C4'-P energy: -4.952 tors. eta vs tors. theta energy: -1.664 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: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -60.072789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.072789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.072789 (E_RNA) where: Base-Base interactions energy: -29.293 where: short stacking energy: -15.287 Base-Backbone interact. energy: -0.566 local terms energy: -30.213627 where: bonds (distance) C4'-P energy: -9.366 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -5.179 flat angles P-C4'-P energy: -2.766 tors. eta vs tors. theta energy: -2.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -55.793342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.793342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.793342 (E_RNA) where: Base-Base interactions energy: -22.368 where: short stacking energy: -20.394 Base-Backbone interact. energy: -0.046 local terms energy: -33.379354 where: bonds (distance) C4'-P energy: -7.204 bonds (distance) P-C4' energy: -10.026 flat angles C4'-P-C4' energy: -4.883 flat angles P-C4'-P energy: -5.948 tors. eta vs tors. theta energy: -5.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -50.097598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.097598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.097598 (E_RNA) where: Base-Base interactions energy: -20.146 where: short stacking energy: -15.705 Base-Backbone interact. energy: -0.184 local terms energy: -29.768086 where: bonds (distance) C4'-P energy: -5.715 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -10.032 flat angles P-C4'-P energy: -4.788 tors. eta vs tors. theta energy: 0.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -101.444620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.444620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.444620 (E_RNA) where: Base-Base interactions energy: -61.445 where: short stacking energy: -41.406 Base-Backbone interact. energy: -0.001 local terms energy: -39.998756 where: bonds (distance) C4'-P energy: -6.509 bonds (distance) P-C4' energy: -8.650 flat angles C4'-P-C4' energy: -10.200 flat angles P-C4'-P energy: -5.296 tors. eta vs tors. theta energy: -9.343 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: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -95.001676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.001676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.001676 (E_RNA) where: Base-Base interactions energy: -59.534 where: short stacking energy: -25.787 Base-Backbone interact. energy: -0.508 local terms energy: -34.959283 where: bonds (distance) C4'-P energy: -7.904 bonds (distance) P-C4' energy: -7.488 flat angles C4'-P-C4' energy: -9.327 flat angles P-C4'-P energy: -6.499 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: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -98.925497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.925497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.925497 (E_RNA) where: Base-Base interactions energy: -64.094 where: short stacking energy: -29.504 Base-Backbone interact. energy: -0.002 local terms energy: -34.829933 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -8.365 flat angles C4'-P-C4' energy: -7.803 flat angles P-C4'-P energy: -3.452 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: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -71.945573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.945573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.945573 (E_RNA) where: Base-Base interactions energy: -31.570 where: short stacking energy: -31.440 Base-Backbone interact. energy: -0.000 local terms energy: -40.375780 where: bonds (distance) C4'-P energy: -9.201 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -6.343 flat angles P-C4'-P energy: -6.162 tors. eta vs tors. theta energy: -10.241 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: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -90.832410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.832410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.832410 (E_RNA) where: Base-Base interactions energy: -51.823 where: short stacking energy: -29.868 Base-Backbone interact. energy: -0.670 local terms energy: -38.339358 where: bonds (distance) C4'-P energy: -8.393 bonds (distance) P-C4' energy: -6.578 flat angles C4'-P-C4' energy: -7.985 flat angles P-C4'-P energy: -6.572 tors. eta vs tors. theta energy: -8.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -57.735768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.735768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.735768 (E_RNA) where: Base-Base interactions energy: -25.472 where: short stacking energy: -25.472 Base-Backbone interact. energy: -0.002 local terms energy: -32.262338 where: bonds (distance) C4'-P energy: -5.197 bonds (distance) P-C4' energy: -6.551 flat angles C4'-P-C4' energy: -7.802 flat angles P-C4'-P energy: -6.859 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: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -60.930894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.930894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.930894 (E_RNA) where: Base-Base interactions energy: -21.649 where: short stacking energy: -22.285 Base-Backbone interact. energy: -0.002 local terms energy: -39.280204 where: bonds (distance) C4'-P energy: -8.298 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -8.833 flat angles P-C4'-P energy: -4.949 tors. eta vs tors. theta energy: -6.753 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: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -55.154345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.154345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.154345 (E_RNA) where: Base-Base interactions energy: -20.821 where: short stacking energy: -20.821 Base-Backbone interact. energy: -0.112 local terms energy: -34.221275 where: bonds (distance) C4'-P energy: -6.335 bonds (distance) P-C4' energy: -9.668 flat angles C4'-P-C4' energy: -8.792 flat angles P-C4'-P energy: -6.360 tors. eta vs tors. theta energy: -3.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -48.925499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.925499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.925499 (E_RNA) where: Base-Base interactions energy: -21.744 where: short stacking energy: -21.441 Base-Backbone interact. energy: -0.257 local terms energy: -26.924498 where: bonds (distance) C4'-P energy: -6.510 bonds (distance) P-C4' energy: -8.926 flat angles C4'-P-C4' energy: -8.344 flat angles P-C4'-P energy: -1.497 tors. eta vs tors. theta energy: -1.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -45.913342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.913342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.913342 (E_RNA) where: Base-Base interactions energy: -19.579 where: short stacking energy: -19.579 Base-Backbone interact. energy: -0.095 local terms energy: -26.239498 where: bonds (distance) C4'-P energy: -6.998 bonds (distance) P-C4' energy: -6.269 flat angles C4'-P-C4' energy: -6.863 flat angles P-C4'-P energy: -3.292 tors. eta vs tors. theta energy: -2.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -95.386965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.386965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.386965 (E_RNA) where: Base-Base interactions energy: -50.057 where: short stacking energy: -26.638 Base-Backbone interact. energy: -0.178 local terms energy: -45.151843 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -9.057 flat angles P-C4'-P energy: -6.607 tors. eta vs tors. theta energy: -9.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -104.585252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.585252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.585252 (E_RNA) where: Base-Base interactions energy: -59.388 where: short stacking energy: -32.128 Base-Backbone interact. energy: -0.000 local terms energy: -45.196711 where: bonds (distance) C4'-P energy: -9.609 bonds (distance) P-C4' energy: -9.796 flat angles C4'-P-C4' energy: -10.356 flat angles P-C4'-P energy: -5.729 tors. eta vs tors. theta energy: -9.707 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: 372 Temperature: 1.000000 Total energy: -104.969758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.969758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.969758 (E_RNA) where: Base-Base interactions energy: -65.609 where: short stacking energy: -30.726 Base-Backbone interact. energy: -0.003 local terms energy: -39.357899 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -7.904 flat angles C4'-P-C4' energy: -6.446 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -7.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -67.364392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.364392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.364392 (E_RNA) where: Base-Base interactions energy: -36.908 where: short stacking energy: -34.834 Base-Backbone interact. energy: -0.014 local terms energy: -30.442712 where: bonds (distance) C4'-P energy: -8.199 bonds (distance) P-C4' energy: -7.479 flat angles C4'-P-C4' energy: -5.949 flat angles P-C4'-P energy: -4.781 tors. eta vs tors. theta energy: -4.035 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: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -64.549261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.549261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.549261 (E_RNA) where: Base-Base interactions energy: -28.072 where: short stacking energy: -28.072 Base-Backbone interact. energy: -0.002 local terms energy: -36.475462 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -4.960 flat angles P-C4'-P energy: -4.792 tors. eta vs tors. theta energy: -6.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -67.666181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.666181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.666181 (E_RNA) where: Base-Base interactions energy: -32.276 where: short stacking energy: -24.956 Base-Backbone interact. energy: -0.090 local terms energy: -35.299407 where: bonds (distance) C4'-P energy: -8.997 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -10.402 flat angles P-C4'-P energy: -3.825 tors. eta vs tors. theta energy: -3.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -68.243832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.243832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.243832 (E_RNA) where: Base-Base interactions energy: -28.559 where: short stacking energy: -28.559 Base-Backbone interact. energy: -0.000 local terms energy: -39.684809 where: bonds (distance) C4'-P energy: -8.160 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -7.676 flat angles P-C4'-P energy: -5.563 tors. eta vs tors. theta energy: -7.173 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: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -51.553576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.553576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.553576 (E_RNA) where: Base-Base interactions energy: -18.440 where: short stacking energy: -13.349 Base-Backbone interact. energy: -0.652 local terms energy: -32.461563 where: bonds (distance) C4'-P energy: -8.786 bonds (distance) P-C4' energy: -6.528 flat angles C4'-P-C4' energy: -8.903 flat angles P-C4'-P energy: -6.383 tors. eta vs tors. theta energy: -1.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -50.201103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.201103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.201103 (E_RNA) where: Base-Base interactions energy: -21.265 where: short stacking energy: -21.265 Base-Backbone interact. energy: -0.299 local terms energy: -28.637809 where: bonds (distance) C4'-P energy: -4.686 bonds (distance) P-C4' energy: -8.239 flat angles C4'-P-C4' energy: -7.426 flat angles P-C4'-P energy: -3.836 tors. eta vs tors. theta energy: -4.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -48.348936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.348936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.348936 (E_RNA) where: Base-Base interactions energy: -14.331 where: short stacking energy: -8.521 Base-Backbone interact. energy: -0.818 local terms energy: -33.199066 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -7.556 flat angles C4'-P-C4' energy: -8.660 flat angles P-C4'-P energy: -5.826 tors. eta vs tors. theta energy: -1.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -97.198969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.198969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.198969 (E_RNA) where: Base-Base interactions energy: -57.631 where: short stacking energy: -25.363 Base-Backbone interact. energy: -1.019 local terms energy: -38.549527 where: bonds (distance) C4'-P energy: -7.718 bonds (distance) P-C4' energy: -8.976 flat angles C4'-P-C4' energy: -9.018 flat angles P-C4'-P energy: -6.250 tors. eta vs tors. theta energy: -6.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -110.459697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.459697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.459697 (E_RNA) where: Base-Base interactions energy: -66.999 where: short stacking energy: -32.980 Base-Backbone interact. energy: -0.611 local terms energy: -42.849217 where: bonds (distance) C4'-P energy: -8.694 bonds (distance) P-C4' energy: -10.413 flat angles C4'-P-C4' energy: -8.321 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -7.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -95.151654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.151654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.151654 (E_RNA) where: Base-Base interactions energy: -51.609 where: short stacking energy: -32.396 Base-Backbone interact. energy: -0.910 local terms energy: -42.633102 where: bonds (distance) C4'-P energy: -8.550 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -10.375 flat angles P-C4'-P energy: -4.928 tors. eta vs tors. theta energy: -8.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -63.084756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.084756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.084756 (E_RNA) where: Base-Base interactions energy: -29.314 where: short stacking energy: -14.256 Base-Backbone interact. energy: -0.019 local terms energy: -33.751803 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -6.802 flat angles P-C4'-P energy: -2.725 tors. eta vs tors. theta energy: -4.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -63.043759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.043759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.043759 (E_RNA) where: Base-Base interactions energy: -27.097 where: short stacking energy: -19.979 Base-Backbone interact. energy: -0.020 local terms energy: -35.926362 where: bonds (distance) C4'-P energy: -9.307 bonds (distance) P-C4' energy: -9.506 flat angles C4'-P-C4' energy: -7.194 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -2.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -76.241089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.241089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.241089 (E_RNA) where: Base-Base interactions energy: -34.316 where: short stacking energy: -28.395 Base-Backbone interact. energy: -0.013 local terms energy: -41.912138 where: bonds (distance) C4'-P energy: -9.515 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -9.885 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -8.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -52.473235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.473235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.473235 (E_RNA) where: Base-Base interactions energy: -16.385 where: short stacking energy: -11.522 Base-Backbone interact. energy: -0.146 local terms energy: -35.941954 where: bonds (distance) C4'-P energy: -8.944 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -9.303 flat angles P-C4'-P energy: -6.761 tors. eta vs tors. theta energy: -0.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -54.921765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.921765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.921765 (E_RNA) where: Base-Base interactions energy: -19.608 where: short stacking energy: -19.608 Base-Backbone interact. energy: -0.063 local terms energy: -35.250425 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -4.945 flat angles C4'-P-C4' energy: -6.926 flat angles P-C4'-P energy: -5.833 tors. eta vs tors. theta energy: -7.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -51.252141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.252141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.252141 (E_RNA) where: Base-Base interactions energy: -19.366 where: short stacking energy: -19.366 Base-Backbone interact. energy: -0.061 local terms energy: -31.824533 where: bonds (distance) C4'-P energy: -4.960 bonds (distance) P-C4' energy: -10.233 flat angles C4'-P-C4' energy: -7.442 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -3.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -45.615108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.615108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.615108 (E_RNA) where: Base-Base interactions energy: -14.727 where: short stacking energy: -14.727 Base-Backbone interact. energy: -0.076 local terms energy: -30.812567 where: bonds (distance) C4'-P energy: -8.787 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -6.935 flat angles P-C4'-P energy: -3.835 tors. eta vs tors. theta energy: -3.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -107.236242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.236242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.236242 (E_RNA) where: Base-Base interactions energy: -62.361 where: short stacking energy: -28.205 Base-Backbone interact. energy: -0.686 local terms energy: -44.189703 where: bonds (distance) C4'-P energy: -9.787 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -9.154 flat angles P-C4'-P energy: -4.871 tors. eta vs tors. theta energy: -9.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -95.893029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.893029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.893029 (E_RNA) where: Base-Base interactions energy: -55.801 where: short stacking energy: -27.306 Base-Backbone interact. energy: -0.002 local terms energy: -40.090281 where: bonds (distance) C4'-P energy: -7.114 bonds (distance) P-C4' energy: -9.404 flat angles C4'-P-C4' energy: -10.937 flat angles P-C4'-P energy: -5.448 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: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -104.945129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.945129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.945129 (E_RNA) where: Base-Base interactions energy: -69.809 where: short stacking energy: -28.143 Base-Backbone interact. energy: -0.108 local terms energy: -35.027875 where: bonds (distance) C4'-P energy: -9.531 bonds (distance) P-C4' energy: -9.548 flat angles C4'-P-C4' energy: -6.376 flat angles P-C4'-P energy: -4.244 tors. eta vs tors. theta energy: -5.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -61.929490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.929490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.929490 (E_RNA) where: Base-Base interactions energy: -20.704 where: short stacking energy: -19.468 Base-Backbone interact. energy: -0.007 local terms energy: -41.218091 where: bonds (distance) C4'-P energy: -7.966 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -7.759 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -6.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -68.766199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.766199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.766199 (E_RNA) where: Base-Base interactions energy: -28.718 where: short stacking energy: -27.215 Base-Backbone interact. energy: -0.000 local terms energy: -40.048203 where: bonds (distance) C4'-P energy: -6.671 bonds (distance) P-C4' energy: -10.383 flat angles C4'-P-C4' energy: -9.512 flat angles P-C4'-P energy: -4.458 tors. eta vs tors. theta energy: -9.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -60.428672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.428672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.428672 (E_RNA) where: Base-Base interactions energy: -27.448 where: short stacking energy: -16.568 Base-Backbone interact. energy: -0.140 local terms energy: -32.840420 where: bonds (distance) C4'-P energy: -7.817 bonds (distance) P-C4' energy: -8.579 flat angles C4'-P-C4' energy: -8.835 flat angles P-C4'-P energy: -6.480 tors. eta vs tors. theta energy: -1.129 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: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -53.429807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.429807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.429807 (E_RNA) where: Base-Base interactions energy: -19.789 where: short stacking energy: -8.669 Base-Backbone interact. energy: -0.211 local terms energy: -33.430490 where: bonds (distance) C4'-P energy: -8.410 bonds (distance) P-C4' energy: -10.391 flat angles C4'-P-C4' energy: -7.597 flat angles P-C4'-P energy: -5.503 tors. eta vs tors. theta energy: -1.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -55.279647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.279647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.279647 (E_RNA) where: Base-Base interactions energy: -15.274 where: short stacking energy: -13.212 Base-Backbone interact. energy: -0.641 local terms energy: -39.364004 where: bonds (distance) C4'-P energy: -8.712 bonds (distance) P-C4' energy: -10.557 flat angles C4'-P-C4' energy: -9.364 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -2.521 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: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -51.406889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.406889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.406889 (E_RNA) where: Base-Base interactions energy: -17.890 where: short stacking energy: -17.890 Base-Backbone interact. energy: -0.002 local terms energy: -33.515132 where: bonds (distance) C4'-P energy: -5.959 bonds (distance) P-C4' energy: -7.843 flat angles C4'-P-C4' energy: -9.635 flat angles P-C4'-P energy: -4.525 tors. eta vs tors. theta energy: -5.554 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: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -47.941705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.941705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.941705 (E_RNA) where: Base-Base interactions energy: -18.690 where: short stacking energy: -12.281 Base-Backbone interact. energy: -0.195 local terms energy: -29.056919 where: bonds (distance) C4'-P energy: -5.987 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -10.433 flat angles P-C4'-P energy: -5.638 tors. eta vs tors. theta energy: 1.402 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: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -107.671633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.671633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.671633 (E_RNA) where: Base-Base interactions energy: -65.032 where: short stacking energy: -36.281 Base-Backbone interact. energy: -0.002 local terms energy: -42.637674 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -7.267 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -8.797 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: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -93.120794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.120794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.120794 (E_RNA) where: Base-Base interactions energy: -52.621 where: short stacking energy: -26.575 Base-Backbone interact. energy: -0.000 local terms energy: -40.499971 where: bonds (distance) C4'-P energy: -8.186 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -10.457 flat angles P-C4'-P energy: -6.091 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: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -103.229888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.229888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.229888 (E_RNA) where: Base-Base interactions energy: -69.370 where: short stacking energy: -32.024 Base-Backbone interact. energy: -0.044 local terms energy: -33.816158 where: bonds (distance) C4'-P energy: -6.592 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -9.252 flat angles P-C4'-P energy: -1.898 tors. eta vs tors. theta energy: -7.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -69.314568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.314568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.314568 (E_RNA) where: Base-Base interactions energy: -31.675 where: short stacking energy: -24.117 Base-Backbone interact. energy: -0.004 local terms energy: -37.636311 where: bonds (distance) C4'-P energy: -7.640 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -9.163 flat angles P-C4'-P energy: -5.524 tors. eta vs tors. theta energy: -5.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -55.083651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.083651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.083651 (E_RNA) where: Base-Base interactions energy: -18.953 where: short stacking energy: -18.953 Base-Backbone interact. energy: -0.156 local terms energy: -35.973936 where: bonds (distance) C4'-P energy: -8.038 bonds (distance) P-C4' energy: -7.532 flat angles C4'-P-C4' energy: -9.293 flat angles P-C4'-P energy: -6.113 tors. eta vs tors. theta energy: -4.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -66.449288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.449288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.449288 (E_RNA) where: Base-Base interactions energy: -33.266 where: short stacking energy: -21.366 Base-Backbone interact. energy: -0.088 local terms energy: -33.095739 where: bonds (distance) C4'-P energy: -6.579 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -7.438 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: -2.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -49.564485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.564485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.564485 (E_RNA) where: Base-Base interactions energy: -15.259 where: short stacking energy: -11.672 Base-Backbone interact. energy: -0.039 local terms energy: -34.266073 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -8.673 flat angles P-C4'-P energy: -4.092 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: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -57.658194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.658194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.658194 (E_RNA) where: Base-Base interactions energy: -25.391 where: short stacking energy: -25.391 Base-Backbone interact. energy: -0.005 local terms energy: -32.261733 where: bonds (distance) C4'-P energy: -7.230 bonds (distance) P-C4' energy: -8.199 flat angles C4'-P-C4' energy: -8.963 flat angles P-C4'-P energy: -4.208 tors. eta vs tors. theta energy: -3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -48.874519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.874519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.874519 (E_RNA) where: Base-Base interactions energy: -21.121 where: short stacking energy: -12.565 Base-Backbone interact. energy: -0.005 local terms energy: -27.748031 where: bonds (distance) C4'-P energy: -6.218 bonds (distance) P-C4' energy: -4.871 flat angles C4'-P-C4' energy: -7.683 flat angles P-C4'-P energy: -5.545 tors. eta vs tors. theta energy: -3.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -50.133642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.133642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.133642 (E_RNA) where: Base-Base interactions energy: -16.079 where: short stacking energy: -16.079 Base-Backbone interact. energy: -0.052 local terms energy: -34.003146 where: bonds (distance) C4'-P energy: -7.104 bonds (distance) P-C4' energy: -9.009 flat angles C4'-P-C4' energy: -7.560 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -2.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -95.799190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.799190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.799190 (E_RNA) where: Base-Base interactions energy: -53.678 where: short stacking energy: -29.585 Base-Backbone interact. energy: -0.003 local terms energy: -42.118122 where: bonds (distance) C4'-P energy: -10.153 bonds (distance) P-C4' energy: -8.322 flat angles C4'-P-C4' energy: -10.104 flat angles P-C4'-P energy: -6.094 tors. eta vs tors. theta energy: -7.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -106.105521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.105521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.105521 (E_RNA) where: Base-Base interactions energy: -62.325 where: short stacking energy: -38.392 Base-Backbone interact. energy: -0.007 local terms energy: -43.773145 where: bonds (distance) C4'-P energy: -7.991 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -10.045 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -9.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -88.184366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.184366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.184366 (E_RNA) where: Base-Base interactions energy: -50.741 where: short stacking energy: -24.290 Base-Backbone interact. energy: -0.090 local terms energy: -37.353343 where: bonds (distance) C4'-P energy: -9.403 bonds (distance) P-C4' energy: -8.006 flat angles C4'-P-C4' energy: -7.860 flat angles P-C4'-P energy: -3.956 tors. eta vs tors. theta energy: -8.128 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: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -59.499588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.499588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.499588 (E_RNA) where: Base-Base interactions energy: -27.448 where: short stacking energy: -25.048 Base-Backbone interact. energy: -0.001 local terms energy: -32.050378 where: bonds (distance) C4'-P energy: -10.011 bonds (distance) P-C4' energy: -11.339 flat angles C4'-P-C4' energy: -4.355 flat angles P-C4'-P energy: -3.884 tors. eta vs tors. theta energy: -2.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -60.663566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.663566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.663566 (E_RNA) where: Base-Base interactions energy: -26.926 where: short stacking energy: -22.682 Base-Backbone interact. energy: -0.088 local terms energy: -33.649318 where: bonds (distance) C4'-P energy: -9.787 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -6.267 flat angles P-C4'-P energy: -5.679 tors. eta vs tors. theta energy: -1.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -74.809968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.809968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.809968 (E_RNA) where: Base-Base interactions energy: -36.049 where: short stacking energy: -28.381 Base-Backbone interact. energy: -0.062 local terms energy: -38.698968 where: bonds (distance) C4'-P energy: -9.059 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -8.277 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: -4.428 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: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -56.559772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.559772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.559772 (E_RNA) where: Base-Base interactions energy: -23.187 where: short stacking energy: -14.688 Base-Backbone interact. energy: -0.075 local terms energy: -33.298257 where: bonds (distance) C4'-P energy: -7.204 bonds (distance) P-C4' energy: -7.006 flat angles C4'-P-C4' energy: -9.077 flat angles P-C4'-P energy: -6.911 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: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -53.773269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.773269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.773269 (E_RNA) where: Base-Base interactions energy: -17.830 where: short stacking energy: -17.830 Base-Backbone interact. energy: -0.000 local terms energy: -35.943612 where: bonds (distance) C4'-P energy: -9.341 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -8.538 flat angles P-C4'-P energy: -2.350 tors. eta vs tors. theta energy: -5.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -57.084380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.084380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.084380 (E_RNA) where: Base-Base interactions energy: -20.538 where: short stacking energy: -19.678 Base-Backbone interact. energy: -0.001 local terms energy: -36.544977 where: bonds (distance) C4'-P energy: -7.503 bonds (distance) P-C4' energy: -8.684 flat angles C4'-P-C4' energy: -8.559 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -5.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -50.928425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.928425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.928425 (E_RNA) where: Base-Base interactions energy: -19.517 where: short stacking energy: -19.517 Base-Backbone interact. energy: 0.343 local terms energy: -31.754499 where: bonds (distance) C4'-P energy: -5.999 bonds (distance) P-C4' energy: -8.914 flat angles C4'-P-C4' energy: -9.841 flat angles P-C4'-P energy: -5.654 tors. eta vs tors. theta energy: -1.345 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: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -107.935970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.935970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.935970 (E_RNA) where: Base-Base interactions energy: -66.697 where: short stacking energy: -36.018 Base-Backbone interact. energy: -0.194 local terms energy: -41.044112 where: bonds (distance) C4'-P energy: -10.003 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -7.590 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: -7.212 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: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -95.045319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.045319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.045319 (E_RNA) where: Base-Base interactions energy: -58.180 where: short stacking energy: -22.430 Base-Backbone interact. energy: -0.023 local terms energy: -36.842600 where: bonds (distance) C4'-P energy: -9.838 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -7.463 flat angles P-C4'-P energy: -5.378 tors. eta vs tors. theta energy: -3.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -109.824249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.824249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.824249 (E_RNA) where: Base-Base interactions energy: -68.618 where: short stacking energy: -37.503 Base-Backbone interact. energy: -0.002 local terms energy: -41.204346 where: bonds (distance) C4'-P energy: -6.857 bonds (distance) P-C4' energy: -10.838 flat angles C4'-P-C4' energy: -10.465 flat angles P-C4'-P energy: -3.304 tors. eta vs tors. theta energy: -9.740 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: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -65.242146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.242146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.242146 (E_RNA) where: Base-Base interactions energy: -31.781 where: short stacking energy: -28.649 Base-Backbone interact. energy: -0.754 local terms energy: -32.706977 where: bonds (distance) C4'-P energy: -5.535 bonds (distance) P-C4' energy: -7.843 flat angles C4'-P-C4' energy: -7.645 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -5.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -59.245956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.245956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.245956 (E_RNA) where: Base-Base interactions energy: -25.608 where: short stacking energy: -18.997 Base-Backbone interact. energy: -0.019 local terms energy: -33.619383 where: bonds (distance) C4'-P energy: -6.460 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -9.591 flat angles P-C4'-P energy: -5.685 tors. eta vs tors. theta energy: -3.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -66.540065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.540065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.540065 (E_RNA) where: Base-Base interactions energy: -31.055 where: short stacking energy: -28.863 Base-Backbone interact. energy: -0.023 local terms energy: -35.462437 where: bonds (distance) C4'-P energy: -8.420 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -6.820 flat angles P-C4'-P energy: -5.895 tors. eta vs tors. theta energy: -5.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -61.526397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.526397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.526397 (E_RNA) where: Base-Base interactions energy: -32.858 where: short stacking energy: -17.720 Base-Backbone interact. energy: 1.336 local terms energy: -30.004064 where: bonds (distance) C4'-P energy: -5.570 bonds (distance) P-C4' energy: -10.592 flat angles C4'-P-C4' energy: -5.008 flat angles P-C4'-P energy: -5.043 tors. eta vs tors. theta energy: -3.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -53.797634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.797634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.797634 (E_RNA) where: Base-Base interactions energy: -19.954 where: short stacking energy: -18.519 Base-Backbone interact. energy: -0.001 local terms energy: -33.843209 where: bonds (distance) C4'-P energy: -7.101 bonds (distance) P-C4' energy: -9.253 flat angles C4'-P-C4' energy: -6.872 flat angles P-C4'-P energy: -6.428 tors. eta vs tors. theta energy: -4.189 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: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -53.268022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.268022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.268022 (E_RNA) where: Base-Base interactions energy: -19.411 where: short stacking energy: -16.580 Base-Backbone interact. energy: -0.024 local terms energy: -33.833152 where: bonds (distance) C4'-P energy: -4.327 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -10.428 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -3.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -46.323021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.323021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.323021 (E_RNA) where: Base-Base interactions energy: -15.730 where: short stacking energy: -9.580 Base-Backbone interact. energy: -0.406 local terms energy: -30.186376 where: bonds (distance) C4'-P energy: -6.422 bonds (distance) P-C4' energy: -8.524 flat angles C4'-P-C4' energy: -8.144 flat angles P-C4'-P energy: -4.525 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: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -109.278039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.278039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.278039 (E_RNA) where: Base-Base interactions energy: -67.384 where: short stacking energy: -31.303 Base-Backbone interact. energy: -0.023 local terms energy: -41.871633 where: bonds (distance) C4'-P energy: -8.765 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -8.159 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -5.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -101.895930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.895930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.895930 (E_RNA) where: Base-Base interactions energy: -65.905 where: short stacking energy: -34.999 Base-Backbone interact. energy: -0.108 local terms energy: -35.883205 where: bonds (distance) C4'-P energy: -4.088 bonds (distance) P-C4' energy: -9.333 flat angles C4'-P-C4' energy: -8.872 flat angles P-C4'-P energy: -4.301 tors. eta vs tors. theta energy: -9.290 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: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -98.032862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.032862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.032862 (E_RNA) where: Base-Base interactions energy: -57.132 where: short stacking energy: -28.757 Base-Backbone interact. energy: -0.664 local terms energy: -40.236562 where: bonds (distance) C4'-P energy: -9.651 bonds (distance) P-C4' energy: -9.619 flat angles C4'-P-C4' energy: -9.661 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -4.067 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: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -67.682580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.682580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.682580 (E_RNA) where: Base-Base interactions energy: -33.313 where: short stacking energy: -26.890 Base-Backbone interact. energy: -1.419 local terms energy: -32.950487 where: bonds (distance) C4'-P energy: -8.554 bonds (distance) P-C4' energy: -5.765 flat angles C4'-P-C4' energy: -9.804 flat angles P-C4'-P energy: -4.912 tors. eta vs tors. theta energy: -3.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -91.624485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.624485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.624485 (E_RNA) where: Base-Base interactions energy: -53.767 where: short stacking energy: -26.730 Base-Backbone interact. energy: -0.247 local terms energy: -37.610129 where: bonds (distance) C4'-P energy: -8.588 bonds (distance) P-C4' energy: -4.964 flat angles C4'-P-C4' energy: -8.452 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -8.437 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: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -62.063126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.063126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.063126 (E_RNA) where: Base-Base interactions energy: -23.857 where: short stacking energy: -22.334 Base-Backbone interact. energy: -0.001 local terms energy: -38.204728 where: bonds (distance) C4'-P energy: -8.782 bonds (distance) P-C4' energy: -8.941 flat angles C4'-P-C4' energy: -6.386 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: -6.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -66.058530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.058530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.058530 (E_RNA) where: Base-Base interactions energy: -33.150 where: short stacking energy: -17.809 Base-Backbone interact. energy: -0.079 local terms energy: -32.829031 where: bonds (distance) C4'-P energy: -8.823 bonds (distance) P-C4' energy: -10.582 flat angles C4'-P-C4' energy: -8.387 flat angles P-C4'-P energy: -4.493 tors. eta vs tors. theta energy: -0.544 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: 378 Temperature: 1.250000 Total energy: -77.512976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.512976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.512976 (E_RNA) where: Base-Base interactions energy: -44.961 where: short stacking energy: -22.706 Base-Backbone interact. energy: -0.100 local terms energy: -32.452133 where: bonds (distance) C4'-P energy: -5.335 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -5.963 flat angles P-C4'-P energy: -4.898 tors. eta vs tors. theta energy: -6.070 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: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -58.249680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.249680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.249680 (E_RNA) where: Base-Base interactions energy: -23.402 where: short stacking energy: -13.977 Base-Backbone interact. energy: -0.007 local terms energy: -34.840985 where: bonds (distance) C4'-P energy: -8.004 bonds (distance) P-C4' energy: -9.891 flat angles C4'-P-C4' energy: -7.762 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -0.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -48.912877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.912877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.912877 (E_RNA) where: Base-Base interactions energy: -17.219 where: short stacking energy: -17.219 Base-Backbone interact. energy: -0.189 local terms energy: -31.504789 where: bonds (distance) C4'-P energy: -8.679 bonds (distance) P-C4' energy: -7.241 flat angles C4'-P-C4' energy: -8.803 flat angles P-C4'-P energy: -5.462 tors. eta vs tors. theta energy: -1.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -113.392347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.392347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.392347 (E_RNA) where: Base-Base interactions energy: -72.459 where: short stacking energy: -31.167 Base-Backbone interact. energy: -0.988 local terms energy: -39.945773 where: bonds (distance) C4'-P energy: -8.025 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -8.801 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -5.660 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: 379 Temperature: 0.950000 Total energy: -99.185879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.185879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.185879 (E_RNA) where: Base-Base interactions energy: -57.066 where: short stacking energy: -29.709 Base-Backbone interact. energy: -0.004 local terms energy: -42.115891 where: bonds (distance) C4'-P energy: -8.343 bonds (distance) P-C4' energy: -11.141 flat angles C4'-P-C4' energy: -8.755 flat angles P-C4'-P energy: -3.409 tors. eta vs tors. theta energy: -10.468 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: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -95.058669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.058669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.058669 (E_RNA) where: Base-Base interactions energy: -63.170 where: short stacking energy: -29.692 Base-Backbone interact. energy: 0.839 local terms energy: -32.728054 where: bonds (distance) C4'-P energy: -5.900 bonds (distance) P-C4' energy: -6.858 flat angles C4'-P-C4' energy: -6.535 flat angles P-C4'-P energy: -5.257 tors. eta vs tors. theta energy: -8.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -83.888007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.888007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.888007 (E_RNA) where: Base-Base interactions energy: -46.792 where: short stacking energy: -22.622 Base-Backbone interact. energy: -0.162 local terms energy: -36.933137 where: bonds (distance) C4'-P energy: -5.528 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -10.122 flat angles P-C4'-P energy: -4.836 tors. eta vs tors. theta energy: -5.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -63.433295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.433295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.433295 (E_RNA) where: Base-Base interactions energy: -27.506 where: short stacking energy: -24.724 Base-Backbone interact. energy: -0.053 local terms energy: -35.874376 where: bonds (distance) C4'-P energy: -6.928 bonds (distance) P-C4' energy: -10.046 flat angles C4'-P-C4' energy: -8.269 flat angles P-C4'-P energy: -6.773 tors. eta vs tors. theta energy: -3.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -53.076249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.076249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.076249 (E_RNA) where: Base-Base interactions energy: -22.467 where: short stacking energy: -19.799 Base-Backbone interact. energy: -0.688 local terms energy: -29.920825 where: bonds (distance) C4'-P energy: -6.017 bonds (distance) P-C4' energy: -10.230 flat angles C4'-P-C4' energy: -5.473 flat angles P-C4'-P energy: -6.060 tors. eta vs tors. theta energy: -2.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -57.343730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.343730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.343730 (E_RNA) where: Base-Base interactions energy: -24.421 where: short stacking energy: -24.290 Base-Backbone interact. energy: 0.523 local terms energy: -33.445474 where: bonds (distance) C4'-P energy: -9.345 bonds (distance) P-C4' energy: -9.435 flat angles C4'-P-C4' energy: -9.295 flat angles P-C4'-P energy: -2.917 tors. eta vs tors. theta energy: -2.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -66.411925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.411925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.411925 (E_RNA) where: Base-Base interactions energy: -33.905 where: short stacking energy: -12.237 Base-Backbone interact. energy: -0.200 local terms energy: -32.306382 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -9.613 flat angles C4'-P-C4' energy: -7.233 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: 0.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -58.574245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.574245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.574245 (E_RNA) where: Base-Base interactions energy: -29.981 where: short stacking energy: -15.617 Base-Backbone interact. energy: -0.278 local terms energy: -28.315232 where: bonds (distance) C4'-P energy: -6.671 bonds (distance) P-C4' energy: -7.449 flat angles C4'-P-C4' energy: -3.666 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -3.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -48.035624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.035624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.035624 (E_RNA) where: Base-Base interactions energy: -19.318 where: short stacking energy: -16.624 Base-Backbone interact. energy: -0.090 local terms energy: -28.627385 where: bonds (distance) C4'-P energy: -5.382 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -7.753 flat angles P-C4'-P energy: -2.890 tors. eta vs tors. theta energy: -2.390 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: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -105.595127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.595127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.595127 (E_RNA) where: Base-Base interactions energy: -62.916 where: short stacking energy: -29.729 Base-Backbone interact. energy: -0.004 local terms energy: -42.675876 where: bonds (distance) C4'-P energy: -9.903 bonds (distance) P-C4' energy: -8.939 flat angles C4'-P-C4' energy: -8.765 flat angles P-C4'-P energy: -5.912 tors. eta vs tors. theta energy: -9.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -94.139218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.139218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.139218 (E_RNA) where: Base-Base interactions energy: -55.138 where: short stacking energy: -22.278 Base-Backbone interact. energy: -0.018 local terms energy: -38.983492 where: bonds (distance) C4'-P energy: -7.018 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -10.739 flat angles P-C4'-P energy: -7.566 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: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -90.014217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.014217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.014217 (E_RNA) where: Base-Base interactions energy: -54.122 where: short stacking energy: -31.343 Base-Backbone interact. energy: -0.001 local terms energy: -35.891454 where: bonds (distance) C4'-P energy: -6.381 bonds (distance) P-C4' energy: -9.548 flat angles C4'-P-C4' energy: -7.827 flat angles P-C4'-P energy: -4.866 tors. eta vs tors. theta energy: -7.270 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: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -78.923203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.923203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.923203 (E_RNA) where: Base-Base interactions energy: -42.974 where: short stacking energy: -25.694 Base-Backbone interact. energy: -0.098 local terms energy: -35.851260 where: bonds (distance) C4'-P energy: -8.700 bonds (distance) P-C4' energy: -9.513 flat angles C4'-P-C4' energy: -7.994 flat angles P-C4'-P energy: -5.421 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: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -61.682916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.682916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.682916 (E_RNA) where: Base-Base interactions energy: -29.023 where: short stacking energy: -21.288 Base-Backbone interact. energy: 0.106 local terms energy: -32.766594 where: bonds (distance) C4'-P energy: -3.225 bonds (distance) P-C4' energy: -10.098 flat angles C4'-P-C4' energy: -8.397 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -2.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -66.819867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.819867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.819867 (E_RNA) where: Base-Base interactions energy: -27.337 where: short stacking energy: -25.543 Base-Backbone interact. energy: -0.001 local terms energy: -39.481238 where: bonds (distance) C4'-P energy: -9.767 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -9.274 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -57.972637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.972637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.972637 (E_RNA) where: Base-Base interactions energy: -21.612 where: short stacking energy: -21.149 Base-Backbone interact. energy: -0.074 local terms energy: -36.286452 where: bonds (distance) C4'-P energy: -7.843 bonds (distance) P-C4' energy: -10.172 flat angles C4'-P-C4' energy: -9.546 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: -2.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -53.496036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.496036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.496036 (E_RNA) where: Base-Base interactions energy: -18.698 where: short stacking energy: -16.757 Base-Backbone interact. energy: -0.278 local terms energy: -34.520769 where: bonds (distance) C4'-P energy: -8.782 bonds (distance) P-C4' energy: -9.513 flat angles C4'-P-C4' energy: -7.925 flat angles P-C4'-P energy: -5.372 tors. eta vs tors. theta energy: -2.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -54.699565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.699565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.699565 (E_RNA) where: Base-Base interactions energy: -23.865 where: short stacking energy: -23.865 Base-Backbone interact. energy: -0.016 local terms energy: -30.818264 where: bonds (distance) C4'-P energy: -6.325 bonds (distance) P-C4' energy: -9.017 flat angles C4'-P-C4' energy: -7.101 flat angles P-C4'-P energy: -3.364 tors. eta vs tors. theta energy: -5.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -49.711160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.711160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.711160 (E_RNA) where: Base-Base interactions energy: -20.710 where: short stacking energy: -20.710 Base-Backbone interact. energy: -0.013 local terms energy: -28.987587 where: bonds (distance) C4'-P energy: -5.380 bonds (distance) P-C4' energy: -7.083 flat angles C4'-P-C4' energy: -9.898 flat angles P-C4'-P energy: -6.011 tors. eta vs tors. theta energy: -0.616 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: 381 Temperature: 0.900000 Total energy: -102.831155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.831155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.831155 (E_RNA) where: Base-Base interactions energy: -68.084 where: short stacking energy: -30.542 Base-Backbone interact. energy: -0.611 local terms energy: -34.135823 where: bonds (distance) C4'-P energy: -7.594 bonds (distance) P-C4' energy: -8.047 flat angles C4'-P-C4' energy: -9.813 flat angles P-C4'-P energy: -2.744 tors. eta vs tors. theta energy: -5.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -90.975957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.975957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.975957 (E_RNA) where: Base-Base interactions energy: -49.134 where: short stacking energy: -25.235 Base-Backbone interact. energy: -0.006 local terms energy: -41.836098 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -7.747 flat angles C4'-P-C4' energy: -10.830 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -6.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -91.797305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.797305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.797305 (E_RNA) where: Base-Base interactions energy: -52.389 where: short stacking energy: -31.841 Base-Backbone interact. energy: -0.787 local terms energy: -38.621540 where: bonds (distance) C4'-P energy: -8.588 bonds (distance) P-C4' energy: -9.045 flat angles C4'-P-C4' energy: -7.191 flat angles P-C4'-P energy: -4.218 tors. eta vs tors. theta energy: -9.580 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: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -77.580496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.580496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.580496 (E_RNA) where: Base-Base interactions energy: -42.269 where: short stacking energy: -20.730 Base-Backbone interact. energy: -0.039 local terms energy: -35.272875 where: bonds (distance) C4'-P energy: -7.790 bonds (distance) P-C4' energy: -9.732 flat angles C4'-P-C4' energy: -8.216 flat angles P-C4'-P energy: -5.864 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: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -60.945315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.945315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.945315 (E_RNA) where: Base-Base interactions energy: -28.485 where: short stacking energy: -27.524 Base-Backbone interact. energy: -0.002 local terms energy: -32.458876 where: bonds (distance) C4'-P energy: -6.978 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -10.796 flat angles P-C4'-P energy: -1.909 tors. eta vs tors. theta energy: -3.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -58.794449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.794449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.794449 (E_RNA) where: Base-Base interactions energy: -24.590 where: short stacking energy: -24.590 Base-Backbone interact. energy: -0.017 local terms energy: -34.187299 where: bonds (distance) C4'-P energy: -7.064 bonds (distance) P-C4' energy: -9.833 flat angles C4'-P-C4' energy: -7.960 flat angles P-C4'-P energy: -5.657 tors. eta vs tors. theta energy: -3.673 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: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -66.394603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.394603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.394603 (E_RNA) where: Base-Base interactions energy: -33.610 where: short stacking energy: -27.876 Base-Backbone interact. energy: -0.004 local terms energy: -32.780606 where: bonds (distance) C4'-P energy: -5.180 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -8.566 flat angles P-C4'-P energy: -1.164 tors. eta vs tors. theta energy: -8.754 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: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -53.514257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.514257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.514257 (E_RNA) where: Base-Base interactions energy: -18.326 where: short stacking energy: -18.326 Base-Backbone interact. energy: -0.019 local terms energy: -35.168977 where: bonds (distance) C4'-P energy: -7.204 bonds (distance) P-C4' energy: -9.684 flat angles C4'-P-C4' energy: -8.132 flat angles P-C4'-P energy: -6.236 tors. eta vs tors. theta energy: -3.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -58.088861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.088861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.088861 (E_RNA) where: Base-Base interactions energy: -30.520 where: short stacking energy: -18.662 Base-Backbone interact. energy: -0.100 local terms energy: -27.468452 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -7.761 flat angles P-C4'-P energy: -3.002 tors. eta vs tors. theta energy: 1.018 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: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -52.227930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.227930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.227930 (E_RNA) where: Base-Base interactions energy: -20.509 where: short stacking energy: -16.195 Base-Backbone interact. energy: -0.070 local terms energy: -31.648753 where: bonds (distance) C4'-P energy: -7.830 bonds (distance) P-C4' energy: -8.516 flat angles C4'-P-C4' energy: -6.562 flat angles P-C4'-P energy: -4.140 tors. eta vs tors. theta energy: -4.600 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: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -95.221869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.221869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.221869 (E_RNA) where: Base-Base interactions energy: -51.323 where: short stacking energy: -27.199 Base-Backbone interact. energy: -0.853 local terms energy: -43.045593 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -10.599 flat angles P-C4'-P energy: -6.415 tors. eta vs tors. theta energy: -6.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -92.931170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.931170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.931170 (E_RNA) where: Base-Base interactions energy: -57.000 where: short stacking energy: -21.866 Base-Backbone interact. energy: -0.097 local terms energy: -35.833564 where: bonds (distance) C4'-P energy: -6.111 bonds (distance) P-C4' energy: -9.199 flat angles C4'-P-C4' energy: -9.074 flat angles P-C4'-P energy: -4.617 tors. eta vs tors. theta energy: -6.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -93.193681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.193681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.193681 (E_RNA) where: Base-Base interactions energy: -55.141 where: short stacking energy: -31.509 Base-Backbone interact. energy: -0.000 local terms energy: -38.052573 where: bonds (distance) C4'-P energy: -10.533 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -9.437 flat angles P-C4'-P energy: -4.592 tors. eta vs tors. theta energy: -5.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -91.668385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.668385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.668385 (E_RNA) where: Base-Base interactions energy: -52.127 where: short stacking energy: -31.589 Base-Backbone interact. energy: -0.029 local terms energy: -39.513014 where: bonds (distance) C4'-P energy: -7.992 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -8.951 flat angles P-C4'-P energy: -4.179 tors. eta vs tors. theta energy: -10.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -58.546726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.546726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.546726 (E_RNA) where: Base-Base interactions energy: -23.232 where: short stacking energy: -22.077 Base-Backbone interact. energy: -0.303 local terms energy: -35.010798 where: bonds (distance) C4'-P energy: -8.116 bonds (distance) P-C4' energy: -9.482 flat angles C4'-P-C4' energy: -7.824 flat angles P-C4'-P energy: -6.277 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: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -61.563143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.563143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.563143 (E_RNA) where: Base-Base interactions energy: -38.519 where: short stacking energy: -14.556 Base-Backbone interact. energy: 0.892 local terms energy: -23.936601 where: bonds (distance) C4'-P energy: -4.716 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -5.283 flat angles P-C4'-P energy: -7.006 tors. eta vs tors. theta energy: 3.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -56.508463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.508463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.508463 (E_RNA) where: Base-Base interactions energy: -26.932 where: short stacking energy: -16.939 Base-Backbone interact. energy: -0.813 local terms energy: -28.763278 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -9.880 flat angles C4'-P-C4' energy: -4.770 flat angles P-C4'-P energy: -3.450 tors. eta vs tors. theta energy: -1.170 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: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -67.968704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.968704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.968704 (E_RNA) where: Base-Base interactions energy: -26.719 where: short stacking energy: -26.719 Base-Backbone interact. energy: -0.000 local terms energy: -41.249331 where: bonds (distance) C4'-P energy: -6.074 bonds (distance) P-C4' energy: -9.408 flat angles C4'-P-C4' energy: -10.477 flat angles P-C4'-P energy: -6.124 tors. eta vs tors. theta energy: -9.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -53.902611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.902611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.902611 (E_RNA) where: Base-Base interactions energy: -17.718 where: short stacking energy: -17.718 Base-Backbone interact. energy: -0.044 local terms energy: -36.140740 where: bonds (distance) C4'-P energy: -8.774 bonds (distance) P-C4' energy: -10.644 flat angles C4'-P-C4' energy: -8.904 flat angles P-C4'-P energy: -3.463 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: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -45.353285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.353285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.353285 (E_RNA) where: Base-Base interactions energy: -15.815 where: short stacking energy: -14.693 Base-Backbone interact. energy: -0.018 local terms energy: -29.519775 where: bonds (distance) C4'-P energy: -8.554 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -8.107 flat angles P-C4'-P energy: -3.930 tors. eta vs tors. theta energy: -0.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -101.597104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.597104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.597104 (E_RNA) where: Base-Base interactions energy: -60.595 where: short stacking energy: -30.348 Base-Backbone interact. energy: -0.184 local terms energy: -40.818139 where: bonds (distance) C4'-P energy: -8.570 bonds (distance) P-C4' energy: -9.922 flat angles C4'-P-C4' energy: -9.560 flat angles P-C4'-P energy: -6.244 tors. eta vs tors. theta energy: -6.522 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: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -95.082040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.082040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.082040 (E_RNA) where: Base-Base interactions energy: -54.560 where: short stacking energy: -27.001 Base-Backbone interact. energy: -0.003 local terms energy: -40.519675 where: bonds (distance) C4'-P energy: -8.530 bonds (distance) P-C4' energy: -7.092 flat angles C4'-P-C4' energy: -9.459 flat angles P-C4'-P energy: -5.701 tors. eta vs tors. theta energy: -9.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -57.667995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.667995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.667995 (E_RNA) where: Base-Base interactions energy: -20.229 where: short stacking energy: -19.351 Base-Backbone interact. energy: -0.099 local terms energy: -37.339937 where: bonds (distance) C4'-P energy: -7.871 bonds (distance) P-C4' energy: -9.566 flat angles C4'-P-C4' energy: -10.529 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -1.749 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: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -64.384628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.384628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.384628 (E_RNA) where: Base-Base interactions energy: -27.497 where: short stacking energy: -22.721 Base-Backbone interact. energy: -0.158 local terms energy: -36.730307 where: bonds (distance) C4'-P energy: -9.067 bonds (distance) P-C4' energy: -6.981 flat angles C4'-P-C4' energy: -7.974 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -5.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -67.938222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.938222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.938222 (E_RNA) where: Base-Base interactions energy: -41.593 where: short stacking energy: -26.965 Base-Backbone interact. energy: -0.005 local terms energy: -26.340177 where: bonds (distance) C4'-P energy: -9.068 bonds (distance) P-C4' energy: -8.648 flat angles C4'-P-C4' energy: -2.979 flat angles P-C4'-P energy: -0.129 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: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -57.627541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.627541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.627541 (E_RNA) where: Base-Base interactions energy: -24.524 where: short stacking energy: -16.881 Base-Backbone interact. energy: 0.418 local terms energy: -33.520821 where: bonds (distance) C4'-P energy: -7.399 bonds (distance) P-C4' energy: -9.634 flat angles C4'-P-C4' energy: -5.877 flat angles P-C4'-P energy: -4.750 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: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -57.771048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.771048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.771048 (E_RNA) where: Base-Base interactions energy: -26.530 where: short stacking energy: -18.981 Base-Backbone interact. energy: -0.016 local terms energy: -31.224554 where: bonds (distance) C4'-P energy: -6.875 bonds (distance) P-C4' energy: -7.265 flat angles C4'-P-C4' energy: -9.128 flat angles P-C4'-P energy: -4.699 tors. eta vs tors. theta energy: -3.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -57.735340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.735340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.735340 (E_RNA) where: Base-Base interactions energy: -21.056 where: short stacking energy: -21.056 Base-Backbone interact. energy: -0.041 local terms energy: -36.637953 where: bonds (distance) C4'-P energy: -5.500 bonds (distance) P-C4' energy: -9.140 flat angles C4'-P-C4' energy: -6.993 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -6.420 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: 383 Temperature: 1.300000 Total energy: -57.717740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.717740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.717740 (E_RNA) where: Base-Base interactions energy: -24.545 where: short stacking energy: -24.545 Base-Backbone interact. energy: -0.039 local terms energy: -33.133290 where: bonds (distance) C4'-P energy: -4.079 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -9.515 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -4.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -44.370278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.370278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.370278 (E_RNA) where: Base-Base interactions energy: -16.617 where: short stacking energy: -16.063 Base-Backbone interact. energy: -0.130 local terms energy: -27.623088 where: bonds (distance) C4'-P energy: -7.408 bonds (distance) P-C4' energy: -9.140 flat angles C4'-P-C4' energy: -7.038 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: 2.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -104.787353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.787353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.787353 (E_RNA) where: Base-Base interactions energy: -61.743 where: short stacking energy: -29.563 Base-Backbone interact. energy: -0.002 local terms energy: -43.042757 where: bonds (distance) C4'-P energy: -9.407 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -10.733 flat angles P-C4'-P energy: -5.338 tors. eta vs tors. theta energy: -7.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -92.302454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.302454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.302454 (E_RNA) where: Base-Base interactions energy: -50.833 where: short stacking energy: -23.398 Base-Backbone interact. energy: -0.038 local terms energy: -41.430753 where: bonds (distance) C4'-P energy: -9.254 bonds (distance) P-C4' energy: -8.717 flat angles C4'-P-C4' energy: -8.634 flat angles P-C4'-P energy: -6.855 tors. eta vs tors. theta energy: -7.971 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: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -81.834163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.834163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.834163 (E_RNA) where: Base-Base interactions energy: -37.608 where: short stacking energy: -37.608 Base-Backbone interact. energy: -0.001 local terms energy: -44.224815 where: bonds (distance) C4'-P energy: -10.463 bonds (distance) P-C4' energy: -9.218 flat angles C4'-P-C4' energy: -8.660 flat angles P-C4'-P energy: -5.139 tors. eta vs tors. theta energy: -10.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -73.854122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.854122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.854122 (E_RNA) where: Base-Base interactions energy: -33.750 where: short stacking energy: -28.148 Base-Backbone interact. energy: -0.090 local terms energy: -40.014476 where: bonds (distance) C4'-P energy: -8.472 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -8.468 flat angles P-C4'-P energy: -3.823 tors. eta vs tors. theta energy: -7.884 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: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -65.355707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.355707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.355707 (E_RNA) where: Base-Base interactions energy: -27.649 where: short stacking energy: -22.802 Base-Backbone interact. energy: -0.019 local terms energy: -37.687875 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -7.750 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: -4.857 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: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -73.854897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.854897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.854897 (E_RNA) where: Base-Base interactions energy: -32.992 where: short stacking energy: -16.374 Base-Backbone interact. energy: -0.106 local terms energy: -40.756353 where: bonds (distance) C4'-P energy: -9.644 bonds (distance) P-C4' energy: -9.982 flat angles C4'-P-C4' energy: -8.249 flat angles P-C4'-P energy: -7.043 tors. eta vs tors. theta energy: -5.839 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: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -51.776501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.776501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.776501 (E_RNA) where: Base-Base interactions energy: -22.625 where: short stacking energy: -22.625 Base-Backbone interact. energy: 0.115 local terms energy: -29.267044 where: bonds (distance) C4'-P energy: -8.624 bonds (distance) P-C4' energy: -8.886 flat angles C4'-P-C4' energy: -4.499 flat angles P-C4'-P energy: -7.562 tors. eta vs tors. theta energy: 0.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -52.087546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.087546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.087546 (E_RNA) where: Base-Base interactions energy: -16.223 where: short stacking energy: -12.285 Base-Backbone interact. energy: -0.445 local terms energy: -35.419539 where: bonds (distance) C4'-P energy: -9.474 bonds (distance) P-C4' energy: -8.675 flat angles C4'-P-C4' energy: -9.380 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -0.786 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: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -51.100996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.100996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.100996 (E_RNA) where: Base-Base interactions energy: -15.698 where: short stacking energy: -12.805 Base-Backbone interact. energy: -0.230 local terms energy: -35.172701 where: bonds (distance) C4'-P energy: -6.678 bonds (distance) P-C4' energy: -10.351 flat angles C4'-P-C4' energy: -9.279 flat angles P-C4'-P energy: -6.191 tors. eta vs tors. theta energy: -2.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -52.288622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.288622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.288622 (E_RNA) where: Base-Base interactions energy: -21.095 where: short stacking energy: -21.095 Base-Backbone interact. energy: -0.001 local terms energy: -31.192326 where: bonds (distance) C4'-P energy: -6.273 bonds (distance) P-C4' energy: -7.870 flat angles C4'-P-C4' energy: -6.396 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -3.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -105.573382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.573382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.573382 (E_RNA) where: Base-Base interactions energy: -65.576 where: short stacking energy: -32.586 Base-Backbone interact. energy: -0.436 local terms energy: -39.561635 where: bonds (distance) C4'-P energy: -8.223 bonds (distance) P-C4' energy: -9.277 flat angles C4'-P-C4' energy: -10.117 flat angles P-C4'-P energy: -5.966 tors. eta vs tors. theta energy: -5.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -96.456196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.456196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.456196 (E_RNA) where: Base-Base interactions energy: -60.720 where: short stacking energy: -28.049 Base-Backbone interact. energy: -0.000 local terms energy: -35.735641 where: bonds (distance) C4'-P energy: -8.377 bonds (distance) P-C4' energy: -9.101 flat angles C4'-P-C4' energy: -7.400 flat angles P-C4'-P energy: -5.383 tors. eta vs tors. theta energy: -5.474 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: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -75.141526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.141526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.141526 (E_RNA) where: Base-Base interactions energy: -31.669 where: short stacking energy: -31.669 Base-Backbone interact. energy: -0.011 local terms energy: -43.462336 where: bonds (distance) C4'-P energy: -9.167 bonds (distance) P-C4' energy: -8.957 flat angles C4'-P-C4' energy: -9.053 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -9.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -77.420479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.420479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.420479 (E_RNA) where: Base-Base interactions energy: -39.799 where: short stacking energy: -30.294 Base-Backbone interact. energy: -0.014 local terms energy: -37.607250 where: bonds (distance) C4'-P energy: -8.819 bonds (distance) P-C4' energy: -7.986 flat angles C4'-P-C4' energy: -7.224 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -6.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -66.438191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.438191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.438191 (E_RNA) where: Base-Base interactions energy: -30.854 where: short stacking energy: -30.854 Base-Backbone interact. energy: -0.040 local terms energy: -35.544179 where: bonds (distance) C4'-P energy: -4.691 bonds (distance) P-C4' energy: -5.735 flat angles C4'-P-C4' energy: -8.675 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -9.638 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: 385 Temperature: 1.150000 Total energy: -66.146704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.146704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.146704 (E_RNA) where: Base-Base interactions energy: -31.667 where: short stacking energy: -31.667 Base-Backbone interact. energy: -0.003 local terms energy: -34.476437 where: bonds (distance) C4'-P energy: -5.793 bonds (distance) P-C4' energy: -10.582 flat angles C4'-P-C4' energy: -8.814 flat angles P-C4'-P energy: -2.032 tors. eta vs tors. theta energy: -7.256 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: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -56.026081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.026081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.026081 (E_RNA) where: Base-Base interactions energy: -24.863 where: short stacking energy: -23.759 Base-Backbone interact. energy: -0.101 local terms energy: -31.062041 where: bonds (distance) C4'-P energy: -4.319 bonds (distance) P-C4' energy: -8.715 flat angles C4'-P-C4' energy: -7.913 flat angles P-C4'-P energy: -6.444 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: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -60.140543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.140543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.140543 (E_RNA) where: Base-Base interactions energy: -24.908 where: short stacking energy: -24.352 Base-Backbone interact. energy: -0.000 local terms energy: -35.232267 where: bonds (distance) C4'-P energy: -6.545 bonds (distance) P-C4' energy: -7.739 flat angles C4'-P-C4' energy: -9.080 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -5.315 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: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -49.411580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.411580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.411580 (E_RNA) where: Base-Base interactions energy: -17.200 where: short stacking energy: -15.991 Base-Backbone interact. energy: -0.006 local terms energy: -32.204947 where: bonds (distance) C4'-P energy: -5.553 bonds (distance) P-C4' energy: -10.652 flat angles C4'-P-C4' energy: -9.390 flat angles P-C4'-P energy: -3.923 tors. eta vs tors. theta energy: -2.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -49.932137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.932137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.932137 (E_RNA) where: Base-Base interactions energy: -12.457 where: short stacking energy: -12.457 Base-Backbone interact. energy: -0.000 local terms energy: -37.474450 where: bonds (distance) C4'-P energy: -8.952 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -4.638 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -6.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -100.873733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.873733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.873733 (E_RNA) where: Base-Base interactions energy: -66.977 where: short stacking energy: -28.697 Base-Backbone interact. energy: -0.099 local terms energy: -33.797455 where: bonds (distance) C4'-P energy: -7.648 bonds (distance) P-C4' energy: -10.411 flat angles C4'-P-C4' energy: -7.615 flat angles P-C4'-P energy: -3.703 tors. eta vs tors. theta energy: -4.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -96.903300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.903300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.903300 (E_RNA) where: Base-Base interactions energy: -56.930 where: short stacking energy: -26.406 Base-Backbone interact. energy: -0.076 local terms energy: -39.896976 where: bonds (distance) C4'-P energy: -8.765 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -9.357 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -4.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -77.488268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.488268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.488268 (E_RNA) where: Base-Base interactions energy: -39.695 where: short stacking energy: -32.419 Base-Backbone interact. energy: -0.025 local terms energy: -37.768341 where: bonds (distance) C4'-P energy: -5.755 bonds (distance) P-C4' energy: -9.198 flat angles C4'-P-C4' energy: -10.073 flat angles P-C4'-P energy: -5.101 tors. eta vs tors. theta energy: -7.640 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: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -77.125259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.125259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.125259 (E_RNA) where: Base-Base interactions energy: -32.888 where: short stacking energy: -32.888 Base-Backbone interact. energy: -0.000 local terms energy: -44.237242 where: bonds (distance) C4'-P energy: -9.999 bonds (distance) P-C4' energy: -9.270 flat angles C4'-P-C4' energy: -8.021 flat angles P-C4'-P energy: -6.001 tors. eta vs tors. theta energy: -10.946 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: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -58.621150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.621150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.621150 (E_RNA) where: Base-Base interactions energy: -23.922 where: short stacking energy: -23.922 Base-Backbone interact. energy: -0.009 local terms energy: -34.690445 where: bonds (distance) C4'-P energy: -7.693 bonds (distance) P-C4' energy: -7.192 flat angles C4'-P-C4' energy: -8.474 flat angles P-C4'-P energy: -5.872 tors. eta vs tors. theta energy: -5.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -57.700434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.700434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.700434 (E_RNA) where: Base-Base interactions energy: -23.488 where: short stacking energy: -17.276 Base-Backbone interact. energy: -0.010 local terms energy: -34.202228 where: bonds (distance) C4'-P energy: -7.511 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -8.287 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -0.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -67.668589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.668589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.668589 (E_RNA) where: Base-Base interactions energy: -34.444 where: short stacking energy: -24.632 Base-Backbone interact. energy: -0.909 local terms energy: -32.315336 where: bonds (distance) C4'-P energy: -8.579 bonds (distance) P-C4' energy: -6.622 flat angles C4'-P-C4' energy: -5.518 flat angles P-C4'-P energy: -6.246 tors. eta vs tors. theta energy: -5.350 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: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -57.461021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.461021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.461021 (E_RNA) where: Base-Base interactions energy: -28.038 where: short stacking energy: -13.709 Base-Backbone interact. energy: -0.028 local terms energy: -29.394941 where: bonds (distance) C4'-P energy: -8.190 bonds (distance) P-C4' energy: -8.791 flat angles C4'-P-C4' energy: -7.683 flat angles P-C4'-P energy: -3.369 tors. eta vs tors. theta energy: -1.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -50.464083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.464083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.464083 (E_RNA) where: Base-Base interactions energy: -21.051 where: short stacking energy: -15.798 Base-Backbone interact. energy: -0.028 local terms energy: -29.384531 where: bonds (distance) C4'-P energy: -5.781 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -5.273 flat angles P-C4'-P energy: -7.347 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: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -45.579838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.579838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.579838 (E_RNA) where: Base-Base interactions energy: -14.962 where: short stacking energy: -14.962 Base-Backbone interact. energy: -0.043 local terms energy: -30.574662 where: bonds (distance) C4'-P energy: -5.843 bonds (distance) P-C4' energy: -5.793 flat angles C4'-P-C4' energy: -8.845 flat angles P-C4'-P energy: -6.225 tors. eta vs tors. theta energy: -3.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -95.365893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.365893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.365893 (E_RNA) where: Base-Base interactions energy: -56.853 where: short stacking energy: -25.907 Base-Backbone interact. energy: -0.172 local terms energy: -38.340959 where: bonds (distance) C4'-P energy: -9.254 bonds (distance) P-C4' energy: -9.901 flat angles C4'-P-C4' energy: -9.683 flat angles P-C4'-P energy: -4.459 tors. eta vs tors. theta energy: -5.044 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: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -102.609288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.609288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.609288 (E_RNA) where: Base-Base interactions energy: -58.671 where: short stacking energy: -31.149 Base-Backbone interact. energy: -0.001 local terms energy: -43.936985 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -8.184 flat angles C4'-P-C4' energy: -7.036 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -11.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -70.952348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.952348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.952348 (E_RNA) where: Base-Base interactions energy: -33.753 where: short stacking energy: -33.753 Base-Backbone interact. energy: -0.001 local terms energy: -37.198220 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -6.320 flat angles C4'-P-C4' energy: -7.307 flat angles P-C4'-P energy: -4.982 tors. eta vs tors. theta energy: -9.273 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: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -79.557388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.557388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.557388 (E_RNA) where: Base-Base interactions energy: -39.481 where: short stacking energy: -29.931 Base-Backbone interact. energy: -0.003 local terms energy: -40.073516 where: bonds (distance) C4'-P energy: -8.947 bonds (distance) P-C4' energy: -10.906 flat angles C4'-P-C4' energy: -7.582 flat angles P-C4'-P energy: -5.045 tors. eta vs tors. theta energy: -7.593 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: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -60.624241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.624241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.624241 (E_RNA) where: Base-Base interactions energy: -24.487 where: short stacking energy: -24.487 Base-Backbone interact. energy: -0.061 local terms energy: -36.076308 where: bonds (distance) C4'-P energy: -9.113 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -8.781 flat angles P-C4'-P energy: -4.465 tors. eta vs tors. theta energy: -3.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -57.277263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.277263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.277263 (E_RNA) where: Base-Base interactions energy: -23.434 where: short stacking energy: -22.749 Base-Backbone interact. energy: -0.029 local terms energy: -33.813660 where: bonds (distance) C4'-P energy: -8.214 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -6.199 flat angles P-C4'-P energy: -7.419 tors. eta vs tors. theta energy: -1.792 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: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -68.752708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.752708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.752708 (E_RNA) where: Base-Base interactions energy: -31.789 where: short stacking energy: -30.683 Base-Backbone interact. energy: -0.000 local terms energy: -36.963696 where: bonds (distance) C4'-P energy: -8.066 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -9.009 flat angles P-C4'-P energy: -2.365 tors. eta vs tors. theta energy: -8.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -48.940318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.940318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.940318 (E_RNA) where: Base-Base interactions energy: -18.117 where: short stacking energy: -15.907 Base-Backbone interact. energy: -0.056 local terms energy: -30.767417 where: bonds (distance) C4'-P energy: -8.118 bonds (distance) P-C4' energy: -8.476 flat angles C4'-P-C4' energy: -10.343 flat angles P-C4'-P energy: -3.823 tors. eta vs tors. theta energy: -0.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -49.705276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.705276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.705276 (E_RNA) where: Base-Base interactions energy: -24.356 where: short stacking energy: -17.160 Base-Backbone interact. energy: -0.236 local terms energy: -25.113230 where: bonds (distance) C4'-P energy: -4.708 bonds (distance) P-C4' energy: -6.167 flat angles C4'-P-C4' energy: -7.263 flat angles P-C4'-P energy: -6.754 tors. eta vs tors. theta energy: -0.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -60.037540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.037540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.037540 (E_RNA) where: Base-Base interactions energy: -26.031 where: short stacking energy: -23.828 Base-Backbone interact. energy: -0.062 local terms energy: -33.943770 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -6.963 flat angles C4'-P-C4' energy: -8.824 flat angles P-C4'-P energy: -3.506 tors. eta vs tors. theta energy: -4.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -98.242198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.242198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.242198 (E_RNA) where: Base-Base interactions energy: -62.524 where: short stacking energy: -25.651 Base-Backbone interact. energy: -0.043 local terms energy: -35.675503 where: bonds (distance) C4'-P energy: -6.990 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -9.236 flat angles P-C4'-P energy: -5.596 tors. eta vs tors. theta energy: -3.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -95.693326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.693326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.693326 (E_RNA) where: Base-Base interactions energy: -56.881 where: short stacking energy: -30.783 Base-Backbone interact. energy: -0.007 local terms energy: -38.805603 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -8.671 flat angles C4'-P-C4' energy: -9.582 flat angles P-C4'-P energy: -6.575 tors. eta vs tors. theta energy: -4.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -87.953231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.953231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.953231 (E_RNA) where: Base-Base interactions energy: -50.374 where: short stacking energy: -26.161 Base-Backbone interact. energy: -0.022 local terms energy: -37.557764 where: bonds (distance) C4'-P energy: -7.623 bonds (distance) P-C4' energy: -8.495 flat angles C4'-P-C4' energy: -6.405 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -8.064 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: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -68.589667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.589667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.589667 (E_RNA) where: Base-Base interactions energy: -29.369 where: short stacking energy: -29.369 Base-Backbone interact. energy: -0.008 local terms energy: -39.212146 where: bonds (distance) C4'-P energy: -4.510 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -9.223 flat angles P-C4'-P energy: -7.440 tors. eta vs tors. theta energy: -8.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -55.387868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.387868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.387868 (E_RNA) where: Base-Base interactions energy: -20.873 where: short stacking energy: -20.873 Base-Backbone interact. energy: -0.082 local terms energy: -34.432667 where: bonds (distance) C4'-P energy: -7.888 bonds (distance) P-C4' energy: -7.417 flat angles C4'-P-C4' energy: -8.765 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -2.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -62.522514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.522514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.522514 (E_RNA) where: Base-Base interactions energy: -22.890 where: short stacking energy: -22.890 Base-Backbone interact. energy: -0.023 local terms energy: -39.609425 where: bonds (distance) C4'-P energy: -8.616 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -5.680 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -5.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -47.076845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.076845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.076845 (E_RNA) where: Base-Base interactions energy: -20.239 where: short stacking energy: -15.041 Base-Backbone interact. energy: -0.180 local terms energy: -26.658203 where: bonds (distance) C4'-P energy: -9.040 bonds (distance) P-C4' energy: -7.246 flat angles C4'-P-C4' energy: -5.406 flat angles P-C4'-P energy: -4.061 tors. eta vs tors. theta energy: -0.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -58.055464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.055464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.055464 (E_RNA) where: Base-Base interactions energy: -30.119 where: short stacking energy: -21.981 Base-Backbone interact. energy: -0.032 local terms energy: -27.903740 where: bonds (distance) C4'-P energy: -7.205 bonds (distance) P-C4' energy: -9.528 flat angles C4'-P-C4' energy: -6.413 flat angles P-C4'-P energy: -3.263 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: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -49.335669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.335669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.335669 (E_RNA) where: Base-Base interactions energy: -18.807 where: short stacking energy: -18.463 Base-Backbone interact. energy: -0.152 local terms energy: -30.376357 where: bonds (distance) C4'-P energy: -8.410 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -8.231 flat angles P-C4'-P energy: -2.525 tors. eta vs tors. theta energy: -1.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -58.223216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.223216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.223216 (E_RNA) where: Base-Base interactions energy: -22.547 where: short stacking energy: -22.547 Base-Backbone interact. energy: 1.345 local terms energy: -37.020461 where: bonds (distance) C4'-P energy: -7.825 bonds (distance) P-C4' energy: -7.848 flat angles C4'-P-C4' energy: -6.227 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -7.556 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: 389 Temperature: 0.900000 Total energy: -102.989714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.989714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.989714 (E_RNA) where: Base-Base interactions energy: -62.562 where: short stacking energy: -32.374 Base-Backbone interact. energy: -0.018 local terms energy: -40.409736 where: bonds (distance) C4'-P energy: -9.022 bonds (distance) P-C4' energy: -8.209 flat angles C4'-P-C4' energy: -9.667 flat angles P-C4'-P energy: -4.859 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: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -95.735791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.735791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.735791 (E_RNA) where: Base-Base interactions energy: -63.710 where: short stacking energy: -21.370 Base-Backbone interact. energy: -0.112 local terms energy: -31.913456 where: bonds (distance) C4'-P energy: -7.043 bonds (distance) P-C4' energy: -8.201 flat angles C4'-P-C4' energy: -7.080 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: -3.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -95.189510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.189510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.189510 (E_RNA) where: Base-Base interactions energy: -56.214 where: short stacking energy: -30.660 Base-Backbone interact. energy: -0.025 local terms energy: -38.951223 where: bonds (distance) C4'-P energy: -8.364 bonds (distance) P-C4' energy: -9.171 flat angles C4'-P-C4' energy: -9.388 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -67.719123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.719123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.719123 (E_RNA) where: Base-Base interactions energy: -32.739 where: short stacking energy: -24.684 Base-Backbone interact. energy: -0.020 local terms energy: -34.960584 where: bonds (distance) C4'-P energy: -8.826 bonds (distance) P-C4' energy: -8.613 flat angles C4'-P-C4' energy: -7.964 flat angles P-C4'-P energy: -6.584 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: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -57.851283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.851283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.851283 (E_RNA) where: Base-Base interactions energy: -20.369 where: short stacking energy: -20.369 Base-Backbone interact. energy: -0.030 local terms energy: -37.451436 where: bonds (distance) C4'-P energy: -5.171 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -8.639 flat angles P-C4'-P energy: -6.069 tors. eta vs tors. theta energy: -6.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -62.272663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.272663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.272663 (E_RNA) where: Base-Base interactions energy: -21.635 where: short stacking energy: -21.635 Base-Backbone interact. energy: -0.071 local terms energy: -40.566619 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -9.309 flat angles C4'-P-C4' energy: -6.926 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -8.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -59.675728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.675728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.675728 (E_RNA) where: Base-Base interactions energy: -27.550 where: short stacking energy: -26.885 Base-Backbone interact. energy: -0.086 local terms energy: -32.039290 where: bonds (distance) C4'-P energy: -7.482 bonds (distance) P-C4' energy: -6.594 flat angles C4'-P-C4' energy: -7.402 flat angles P-C4'-P energy: -5.457 tors. eta vs tors. theta energy: -5.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -49.990590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.990590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.990590 (E_RNA) where: Base-Base interactions energy: -18.225 where: short stacking energy: -17.562 Base-Backbone interact. energy: -0.048 local terms energy: -31.717052 where: bonds (distance) C4'-P energy: -8.178 bonds (distance) P-C4' energy: -9.693 flat angles C4'-P-C4' energy: -9.474 flat angles P-C4'-P energy: 0.552 tors. eta vs tors. theta energy: -4.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -57.014366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.014366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.014366 (E_RNA) where: Base-Base interactions energy: -20.632 where: short stacking energy: -19.908 Base-Backbone interact. energy: -0.033 local terms energy: -36.348979 where: bonds (distance) C4'-P energy: -7.448 bonds (distance) P-C4' energy: -9.009 flat angles C4'-P-C4' energy: -8.928 flat angles P-C4'-P energy: -4.214 tors. eta vs tors. theta energy: -6.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -61.431477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.431477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.431477 (E_RNA) where: Base-Base interactions energy: -29.083 where: short stacking energy: -26.678 Base-Backbone interact. energy: -0.031 local terms energy: -32.317736 where: bonds (distance) C4'-P energy: -8.269 bonds (distance) P-C4' energy: -2.910 flat angles C4'-P-C4' energy: -8.055 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -5.658 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: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -96.017553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.017553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.017553 (E_RNA) where: Base-Base interactions energy: -51.599 where: short stacking energy: -37.147 Base-Backbone interact. energy: -0.389 local terms energy: -44.029603 where: bonds (distance) C4'-P energy: -8.144 bonds (distance) P-C4' energy: -9.662 flat angles C4'-P-C4' energy: -10.883 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -6.513 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: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -98.175914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.175914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.175914 (E_RNA) where: Base-Base interactions energy: -57.236 where: short stacking energy: -30.906 Base-Backbone interact. energy: -0.001 local terms energy: -40.938828 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -7.895 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: -7.635 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: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -91.301420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.301420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.301420 (E_RNA) where: Base-Base interactions energy: -49.880 where: short stacking energy: -26.514 Base-Backbone interact. energy: -0.003 local terms energy: -41.418643 where: bonds (distance) C4'-P energy: -6.697 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -7.670 flat angles P-C4'-P energy: -5.952 tors. eta vs tors. theta energy: -10.653 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: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -61.390262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.390262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.390262 (E_RNA) where: Base-Base interactions energy: -24.911 where: short stacking energy: -24.911 Base-Backbone interact. energy: 0.661 local terms energy: -37.140031 where: bonds (distance) C4'-P energy: -8.111 bonds (distance) P-C4' energy: -9.263 flat angles C4'-P-C4' energy: -8.167 flat angles P-C4'-P energy: -6.074 tors. eta vs tors. theta energy: -5.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -66.556164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.556164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.556164 (E_RNA) where: Base-Base interactions energy: -28.490 where: short stacking energy: -21.562 Base-Backbone interact. energy: -0.001 local terms energy: -38.065043 where: bonds (distance) C4'-P energy: -8.285 bonds (distance) P-C4' energy: -9.703 flat angles C4'-P-C4' energy: -7.646 flat angles P-C4'-P energy: -5.674 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: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -54.263518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.263518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.263518 (E_RNA) where: Base-Base interactions energy: -21.726 where: short stacking energy: -20.848 Base-Backbone interact. energy: -0.037 local terms energy: -32.500681 where: bonds (distance) C4'-P energy: -5.126 bonds (distance) P-C4' energy: -8.981 flat angles C4'-P-C4' energy: -7.615 flat angles P-C4'-P energy: -4.967 tors. eta vs tors. theta energy: -5.812 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: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -76.523233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.523233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.523233 (E_RNA) where: Base-Base interactions energy: -49.755 where: short stacking energy: -19.900 Base-Backbone interact. energy: 2.690 local terms energy: -29.457919 where: bonds (distance) C4'-P energy: -7.134 bonds (distance) P-C4' energy: -10.064 flat angles C4'-P-C4' energy: -6.629 flat angles P-C4'-P energy: -2.681 tors. eta vs tors. theta energy: -2.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -52.183431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.183431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.183431 (E_RNA) where: Base-Base interactions energy: -21.402 where: short stacking energy: -21.402 Base-Backbone interact. energy: -0.030 local terms energy: -30.751194 where: bonds (distance) C4'-P energy: -3.061 bonds (distance) P-C4' energy: -5.974 flat angles C4'-P-C4' energy: -9.619 flat angles P-C4'-P energy: -3.634 tors. eta vs tors. theta energy: -8.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -55.088059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.088059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.088059 (E_RNA) where: Base-Base interactions energy: -22.981 where: short stacking energy: -16.831 Base-Backbone interact. energy: -0.249 local terms energy: -31.858485 where: bonds (distance) C4'-P energy: -8.952 bonds (distance) P-C4' energy: -6.548 flat angles C4'-P-C4' energy: -7.731 flat angles P-C4'-P energy: -6.354 tors. eta vs tors. theta energy: -2.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -45.307908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.307908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.307908 (E_RNA) where: Base-Base interactions energy: -19.188 where: short stacking energy: -15.023 Base-Backbone interact. energy: -0.177 local terms energy: -25.943608 where: bonds (distance) C4'-P energy: -8.363 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -7.478 flat angles P-C4'-P energy: 4.552 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: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -101.231711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.231711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.231711 (E_RNA) where: Base-Base interactions energy: -58.825 where: short stacking energy: -39.885 Base-Backbone interact. energy: -0.004 local terms energy: -42.402758 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -10.598 flat angles P-C4'-P energy: -4.932 tors. eta vs tors. theta energy: -7.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -97.809749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.809749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.809749 (E_RNA) where: Base-Base interactions energy: -57.981 where: short stacking energy: -28.186 Base-Backbone interact. energy: -0.225 local terms energy: -39.604247 where: bonds (distance) C4'-P energy: -9.966 bonds (distance) P-C4' energy: -11.349 flat angles C4'-P-C4' energy: -7.828 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: -4.005 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: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -97.798079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.798079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.798079 (E_RNA) where: Base-Base interactions energy: -56.404 where: short stacking energy: -25.593 Base-Backbone interact. energy: -0.002 local terms energy: -41.392346 where: bonds (distance) C4'-P energy: -10.153 bonds (distance) P-C4' energy: -10.401 flat angles C4'-P-C4' energy: -8.523 flat angles P-C4'-P energy: -6.291 tors. eta vs tors. theta energy: -6.024 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: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -58.430405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.430405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.430405 (E_RNA) where: Base-Base interactions energy: -23.446 where: short stacking energy: -18.739 Base-Backbone interact. energy: -0.826 local terms energy: -34.158884 where: bonds (distance) C4'-P energy: -8.276 bonds (distance) P-C4' energy: -7.218 flat angles C4'-P-C4' energy: -7.507 flat angles P-C4'-P energy: -5.243 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: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -74.070722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.070722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.070722 (E_RNA) where: Base-Base interactions energy: -32.849 where: short stacking energy: -24.426 Base-Backbone interact. energy: -0.004 local terms energy: -41.217308 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -10.324 flat angles C4'-P-C4' energy: -9.574 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -5.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -67.854209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.854209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.854209 (E_RNA) where: Base-Base interactions energy: -37.071 where: short stacking energy: -25.269 Base-Backbone interact. energy: -0.017 local terms energy: -30.766157 where: bonds (distance) C4'-P energy: -6.625 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -3.928 flat angles P-C4'-P energy: -2.541 tors. eta vs tors. theta energy: -7.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -51.419877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.419877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.419877 (E_RNA) where: Base-Base interactions energy: -19.835 where: short stacking energy: -19.835 Base-Backbone interact. energy: -0.002 local terms energy: -31.582486 where: bonds (distance) C4'-P energy: -6.792 bonds (distance) P-C4' energy: -8.095 flat angles C4'-P-C4' energy: -8.727 flat angles P-C4'-P energy: -5.114 tors. eta vs tors. theta energy: -2.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -53.291041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.291041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.291041 (E_RNA) where: Base-Base interactions energy: -20.751 where: short stacking energy: -20.100 Base-Backbone interact. energy: -0.000 local terms energy: -32.539461 where: bonds (distance) C4'-P energy: -8.235 bonds (distance) P-C4' energy: -7.604 flat angles C4'-P-C4' energy: -8.296 flat angles P-C4'-P energy: -3.763 tors. eta vs tors. theta energy: -4.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -62.862707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.862707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.862707 (E_RNA) where: Base-Base interactions energy: -35.187 where: short stacking energy: -21.541 Base-Backbone interact. energy: -0.009 local terms energy: -27.665972 where: bonds (distance) C4'-P energy: -7.346 bonds (distance) P-C4' energy: -9.732 flat angles C4'-P-C4' energy: -4.781 flat angles P-C4'-P energy: -2.302 tors. eta vs tors. theta energy: -3.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -52.241863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.241863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.241863 (E_RNA) where: Base-Base interactions energy: -18.704 where: short stacking energy: -18.704 Base-Backbone interact. energy: -0.039 local terms energy: -33.498742 where: bonds (distance) C4'-P energy: -8.952 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -7.772 flat angles P-C4'-P energy: -3.692 tors. eta vs tors. theta energy: -3.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -99.186495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.186495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.186495 (E_RNA) where: Base-Base interactions energy: -62.558 where: short stacking energy: -21.916 Base-Backbone interact. energy: -0.468 local terms energy: -36.159921 where: bonds (distance) C4'-P energy: -6.742 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -5.661 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -3.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -103.153276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.153276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.153276 (E_RNA) where: Base-Base interactions energy: -57.380 where: short stacking energy: -41.546 Base-Backbone interact. energy: -0.805 local terms energy: -44.968754 where: bonds (distance) C4'-P energy: -8.571 bonds (distance) P-C4' energy: -11.349 flat angles C4'-P-C4' energy: -9.882 flat angles P-C4'-P energy: -6.043 tors. eta vs tors. theta energy: -9.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -104.235566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.235566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.235566 (E_RNA) where: Base-Base interactions energy: -63.025 where: short stacking energy: -31.558 Base-Backbone interact. energy: -0.054 local terms energy: -41.156622 where: bonds (distance) C4'-P energy: -7.674 bonds (distance) P-C4' energy: -7.861 flat angles C4'-P-C4' energy: -10.627 flat angles P-C4'-P energy: -4.866 tors. eta vs tors. theta energy: -10.129 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: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -66.072208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.072208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.072208 (E_RNA) where: Base-Base interactions energy: -26.228 where: short stacking energy: -26.228 Base-Backbone interact. energy: -0.044 local terms energy: -39.800999 where: bonds (distance) C4'-P energy: -6.762 bonds (distance) P-C4' energy: -8.460 flat angles C4'-P-C4' energy: -9.682 flat angles P-C4'-P energy: -6.363 tors. eta vs tors. theta energy: -8.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -62.211112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.211112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.211112 (E_RNA) where: Base-Base interactions energy: -25.082 where: short stacking energy: -25.082 Base-Backbone interact. energy: -0.000 local terms energy: -37.129099 where: bonds (distance) C4'-P energy: -7.611 bonds (distance) P-C4' energy: -7.274 flat angles C4'-P-C4' energy: -7.481 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -7.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -58.699042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.699042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.699042 (E_RNA) where: Base-Base interactions energy: -24.336 where: short stacking energy: -16.713 Base-Backbone interact. energy: -0.175 local terms energy: -34.187528 where: bonds (distance) C4'-P energy: -8.919 bonds (distance) P-C4' energy: -6.526 flat angles C4'-P-C4' energy: -9.728 flat angles P-C4'-P energy: -5.053 tors. eta vs tors. theta energy: -3.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -54.996061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.996061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.996061 (E_RNA) where: Base-Base interactions energy: -22.476 where: short stacking energy: -22.476 Base-Backbone interact. energy: -0.003 local terms energy: -32.516611 where: bonds (distance) C4'-P energy: -7.470 bonds (distance) P-C4' energy: -6.242 flat angles C4'-P-C4' energy: -8.093 flat angles P-C4'-P energy: -5.973 tors. eta vs tors. theta energy: -4.738 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: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -64.627400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.627400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.627400 (E_RNA) where: Base-Base interactions energy: -27.809 where: short stacking energy: -27.809 Base-Backbone interact. energy: -0.116 local terms energy: -36.703242 where: bonds (distance) C4'-P energy: -8.712 bonds (distance) P-C4' energy: -9.506 flat angles C4'-P-C4' energy: -9.575 flat angles P-C4'-P energy: -6.674 tors. eta vs tors. theta energy: -2.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -52.782275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.782275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.782275 (E_RNA) where: Base-Base interactions energy: -18.599 where: short stacking energy: -18.109 Base-Backbone interact. energy: -0.100 local terms energy: -34.083024 where: bonds (distance) C4'-P energy: -9.386 bonds (distance) P-C4' energy: -7.749 flat angles C4'-P-C4' energy: -6.432 flat angles P-C4'-P energy: -3.256 tors. eta vs tors. theta energy: -7.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -51.256590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.256590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.256590 (E_RNA) where: Base-Base interactions energy: -22.878 where: short stacking energy: -22.008 Base-Backbone interact. energy: -0.052 local terms energy: -28.326271 where: bonds (distance) C4'-P energy: -7.879 bonds (distance) P-C4' energy: -7.418 flat angles C4'-P-C4' energy: -7.197 flat angles P-C4'-P energy: -6.679 tors. eta vs tors. theta energy: 0.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -95.353263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.353263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.353263 (E_RNA) where: Base-Base interactions energy: -50.375 where: short stacking energy: -25.951 Base-Backbone interact. energy: -0.038 local terms energy: -44.941106 where: bonds (distance) C4'-P energy: -8.406 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -9.655 flat angles P-C4'-P energy: -6.333 tors. eta vs tors. theta energy: -9.907 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: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -105.252100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.252100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.252100 (E_RNA) where: Base-Base interactions energy: -67.049 where: short stacking energy: -28.697 Base-Backbone interact. energy: -0.009 local terms energy: -38.194162 where: bonds (distance) C4'-P energy: -8.616 bonds (distance) P-C4' energy: -8.066 flat angles C4'-P-C4' energy: -6.428 flat angles P-C4'-P energy: -6.441 tors. eta vs tors. theta energy: -8.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -81.628389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.628389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.628389 (E_RNA) where: Base-Base interactions energy: -41.814 where: short stacking energy: -27.177 Base-Backbone interact. energy: -0.001 local terms energy: -39.813285 where: bonds (distance) C4'-P energy: -5.407 bonds (distance) P-C4' energy: -8.101 flat angles C4'-P-C4' energy: -10.691 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -8.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -71.585883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.585883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.585883 (E_RNA) where: Base-Base interactions energy: -40.483 where: short stacking energy: -21.429 Base-Backbone interact. energy: -0.113 local terms energy: -30.989650 where: bonds (distance) C4'-P energy: -7.470 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -9.384 flat angles P-C4'-P energy: -4.103 tors. eta vs tors. theta energy: -1.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -64.476638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.476638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.476638 (E_RNA) where: Base-Base interactions energy: -25.998 where: short stacking energy: -17.515 Base-Backbone interact. energy: -0.078 local terms energy: -38.400678 where: bonds (distance) C4'-P energy: -10.640 bonds (distance) P-C4' energy: -8.345 flat angles C4'-P-C4' energy: -9.786 flat angles P-C4'-P energy: -6.156 tors. eta vs tors. theta energy: -3.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -55.670580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.670580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.670580 (E_RNA) where: Base-Base interactions energy: -26.617 where: short stacking energy: -22.517 Base-Backbone interact. energy: -0.000 local terms energy: -29.053023 where: bonds (distance) C4'-P energy: -3.901 bonds (distance) P-C4' energy: -5.001 flat angles C4'-P-C4' energy: -10.106 flat angles P-C4'-P energy: -4.500 tors. eta vs tors. theta energy: -5.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -58.156261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.156261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.156261 (E_RNA) where: Base-Base interactions energy: -25.590 where: short stacking energy: -22.659 Base-Backbone interact. energy: 1.054 local terms energy: -33.621137 where: bonds (distance) C4'-P energy: -7.527 bonds (distance) P-C4' energy: -6.439 flat angles C4'-P-C4' energy: -8.545 flat angles P-C4'-P energy: -4.913 tors. eta vs tors. theta energy: -6.197 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: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -47.565645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.565645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.565645 (E_RNA) where: Base-Base interactions energy: -18.088 where: short stacking energy: -16.445 Base-Backbone interact. energy: -0.089 local terms energy: -29.388113 where: bonds (distance) C4'-P energy: -7.561 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -6.111 flat angles P-C4'-P energy: -6.590 tors. eta vs tors. theta energy: -0.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -54.685261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.685261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.685261 (E_RNA) where: Base-Base interactions energy: -24.758 where: short stacking energy: -13.795 Base-Backbone interact. energy: -0.031 local terms energy: -29.895851 where: bonds (distance) C4'-P energy: -7.937 bonds (distance) P-C4' energy: -7.104 flat angles C4'-P-C4' energy: -8.558 flat angles P-C4'-P energy: -5.700 tors. eta vs tors. theta energy: -0.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -51.932377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.932377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.932377 (E_RNA) where: Base-Base interactions energy: -21.689 where: short stacking energy: -21.689 Base-Backbone interact. energy: -0.093 local terms energy: -30.150526 where: bonds (distance) C4'-P energy: -8.964 bonds (distance) P-C4' energy: -6.015 flat angles C4'-P-C4' energy: -9.349 flat angles P-C4'-P energy: -5.230 tors. eta vs tors. theta energy: -0.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -108.531577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.531577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.531577 (E_RNA) where: Base-Base interactions energy: -66.062 where: short stacking energy: -37.274 Base-Backbone interact. energy: -0.004 local terms energy: -42.465013 where: bonds (distance) C4'-P energy: -7.328 bonds (distance) P-C4' energy: -10.694 flat angles C4'-P-C4' energy: -9.924 flat angles P-C4'-P energy: -6.885 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: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -96.731831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.731831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.731831 (E_RNA) where: Base-Base interactions energy: -53.851 where: short stacking energy: -26.405 Base-Backbone interact. energy: -0.059 local terms energy: -42.821404 where: bonds (distance) C4'-P energy: -8.666 bonds (distance) P-C4' energy: -10.351 flat angles C4'-P-C4' energy: -7.719 flat angles P-C4'-P energy: -7.074 tors. eta vs tors. theta energy: -9.011 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: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -72.255978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.255978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.255978 (E_RNA) where: Base-Base interactions energy: -30.095 where: short stacking energy: -29.705 Base-Backbone interact. energy: -0.439 local terms energy: -41.722516 where: bonds (distance) C4'-P energy: -9.585 bonds (distance) P-C4' energy: -10.140 flat angles C4'-P-C4' energy: -9.260 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -6.143 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: 394 Temperature: 1.050000 Total energy: -72.806858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.806858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.806858 (E_RNA) where: Base-Base interactions energy: -42.371 where: short stacking energy: -19.018 Base-Backbone interact. energy: -1.291 local terms energy: -29.144499 where: bonds (distance) C4'-P energy: -4.849 bonds (distance) P-C4' energy: -10.582 flat angles C4'-P-C4' energy: -5.917 flat angles P-C4'-P energy: -4.187 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: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -55.424585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.424585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.424585 (E_RNA) where: Base-Base interactions energy: -21.697 where: short stacking energy: -21.572 Base-Backbone interact. energy: -0.029 local terms energy: -33.698615 where: bonds (distance) C4'-P energy: -3.933 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -7.165 flat angles P-C4'-P energy: -3.947 tors. eta vs tors. theta energy: -8.463 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: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -68.671958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.671958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.671958 (E_RNA) where: Base-Base interactions energy: -27.951 where: short stacking energy: -27.951 Base-Backbone interact. energy: -0.001 local terms energy: -40.720114 where: bonds (distance) C4'-P energy: -9.059 bonds (distance) P-C4' energy: -6.598 flat angles C4'-P-C4' energy: -9.300 flat angles P-C4'-P energy: -6.792 tors. eta vs tors. theta energy: -8.971 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: 394 Temperature: 1.200000 Total energy: -53.533311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.533311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.533311 (E_RNA) where: Base-Base interactions energy: -24.142 where: short stacking energy: -16.344 Base-Backbone interact. energy: -1.206 local terms energy: -28.185092 where: bonds (distance) C4'-P energy: -9.531 bonds (distance) P-C4' energy: -8.638 flat angles C4'-P-C4' energy: -7.365 flat angles P-C4'-P energy: -2.976 tors. eta vs tors. theta energy: 0.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -59.119087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.119087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.119087 (E_RNA) where: Base-Base interactions energy: -18.978 where: short stacking energy: -18.978 Base-Backbone interact. energy: -0.000 local terms energy: -40.140632 where: bonds (distance) C4'-P energy: -7.354 bonds (distance) P-C4' energy: -10.606 flat angles C4'-P-C4' energy: -9.237 flat angles P-C4'-P energy: -7.048 tors. eta vs tors. theta energy: -5.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -48.610234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.610234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.610234 (E_RNA) where: Base-Base interactions energy: -16.590 where: short stacking energy: -16.590 Base-Backbone interact. energy: -0.055 local terms energy: -31.965041 where: bonds (distance) C4'-P energy: -6.667 bonds (distance) P-C4' energy: -9.245 flat angles C4'-P-C4' energy: -8.869 flat angles P-C4'-P energy: -5.031 tors. eta vs tors. theta energy: -2.153 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: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -43.413793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.413793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.413793 (E_RNA) where: Base-Base interactions energy: -16.696 where: short stacking energy: -16.623 Base-Backbone interact. energy: -0.131 local terms energy: -26.585821 where: bonds (distance) C4'-P energy: -6.265 bonds (distance) P-C4' energy: -8.724 flat angles C4'-P-C4' energy: -7.056 flat angles P-C4'-P energy: -3.892 tors. eta vs tors. theta energy: -0.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -102.772334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.772334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.772334 (E_RNA) where: Base-Base interactions energy: -64.197 where: short stacking energy: -30.953 Base-Backbone interact. energy: -0.011 local terms energy: -38.563761 where: bonds (distance) C4'-P energy: -7.266 bonds (distance) P-C4' energy: -10.690 flat angles C4'-P-C4' energy: -8.274 flat angles P-C4'-P energy: -4.777 tors. eta vs tors. theta energy: -7.556 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: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -103.032319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.032319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.032319 (E_RNA) where: Base-Base interactions energy: -59.142 where: short stacking energy: -33.658 Base-Backbone interact. energy: -0.376 local terms energy: -43.513827 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -10.565 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -7.987 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: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -66.981728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.981728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.981728 (E_RNA) where: Base-Base interactions energy: -25.268 where: short stacking energy: -25.268 Base-Backbone interact. energy: -0.061 local terms energy: -41.652663 where: bonds (distance) C4'-P energy: -7.850 bonds (distance) P-C4' energy: -10.386 flat angles C4'-P-C4' energy: -9.392 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: -6.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -62.534319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.534319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.534319 (E_RNA) where: Base-Base interactions energy: -27.797 where: short stacking energy: -20.789 Base-Backbone interact. energy: -0.005 local terms energy: -34.732186 where: bonds (distance) C4'-P energy: -9.209 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -6.710 flat angles P-C4'-P energy: -4.256 tors. eta vs tors. theta energy: -5.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -81.119232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.119232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.119232 (E_RNA) where: Base-Base interactions energy: -48.189 where: short stacking energy: -21.483 Base-Backbone interact. energy: -0.150 local terms energy: -32.779664 where: bonds (distance) C4'-P energy: -8.500 bonds (distance) P-C4' energy: -6.328 flat angles C4'-P-C4' energy: -7.804 flat angles P-C4'-P energy: -7.260 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: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -63.506176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.506176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.506176 (E_RNA) where: Base-Base interactions energy: -24.882 where: short stacking energy: -24.882 Base-Backbone interact. energy: -0.001 local terms energy: -38.623524 where: bonds (distance) C4'-P energy: -7.887 bonds (distance) P-C4' energy: -8.728 flat angles C4'-P-C4' energy: -7.977 flat angles P-C4'-P energy: -7.781 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: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -62.357130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.357130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.357130 (E_RNA) where: Base-Base interactions energy: -28.554 where: short stacking energy: -28.554 Base-Backbone interact. energy: -0.000 local terms energy: -33.803162 where: bonds (distance) C4'-P energy: -4.443 bonds (distance) P-C4' energy: -8.131 flat angles C4'-P-C4' energy: -7.714 flat angles P-C4'-P energy: -5.868 tors. eta vs tors. theta energy: -7.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -55.228313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.228313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.228313 (E_RNA) where: Base-Base interactions energy: -25.791 where: short stacking energy: -23.129 Base-Backbone interact. energy: 0.997 local terms energy: -30.434743 where: bonds (distance) C4'-P energy: -5.548 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -7.649 flat angles P-C4'-P energy: -4.475 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: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -58.468258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.468258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.468258 (E_RNA) where: Base-Base interactions energy: -18.124 where: short stacking energy: -18.124 Base-Backbone interact. energy: -0.029 local terms energy: -40.316037 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -10.652 flat angles C4'-P-C4' energy: -7.463 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -5.635 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: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -48.287465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.287465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.287465 (E_RNA) where: Base-Base interactions energy: -16.131 where: short stacking energy: -16.131 Base-Backbone interact. energy: -0.007 local terms energy: -32.148995 where: bonds (distance) C4'-P energy: -8.409 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -9.118 flat angles P-C4'-P energy: -2.227 tors. eta vs tors. theta energy: -3.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -106.546045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.546045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.546045 (E_RNA) where: Base-Base interactions energy: -61.981 where: short stacking energy: -36.180 Base-Backbone interact. energy: -0.026 local terms energy: -44.539111 where: bonds (distance) C4'-P energy: -9.102 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -10.726 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: -7.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -104.012164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.012164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.012164 (E_RNA) where: Base-Base interactions energy: -61.199 where: short stacking energy: -27.342 Base-Backbone interact. energy: -0.003 local terms energy: -42.810637 where: bonds (distance) C4'-P energy: -9.040 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -8.944 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -7.030 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: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -70.580596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.580596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.580596 (E_RNA) where: Base-Base interactions energy: -29.089 where: short stacking energy: -29.089 Base-Backbone interact. energy: 0.083 local terms energy: -41.575098 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -9.447 flat angles P-C4'-P energy: -3.439 tors. eta vs tors. theta energy: -8.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -71.886334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.886334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.886334 (E_RNA) where: Base-Base interactions energy: -33.741 where: short stacking energy: -32.478 Base-Backbone interact. energy: -0.039 local terms energy: -38.106129 where: bonds (distance) C4'-P energy: -7.887 bonds (distance) P-C4' energy: -9.297 flat angles C4'-P-C4' energy: -6.104 flat angles P-C4'-P energy: -6.577 tors. eta vs tors. theta energy: -8.240 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: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -79.383248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.383248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.383248 (E_RNA) where: Base-Base interactions energy: -50.181 where: short stacking energy: -26.029 Base-Backbone interact. energy: -0.003 local terms energy: -29.199441 where: bonds (distance) C4'-P energy: -0.606 bonds (distance) P-C4' energy: -9.181 flat angles C4'-P-C4' energy: -7.852 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -4.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -54.669949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.669949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.669949 (E_RNA) where: Base-Base interactions energy: -18.088 where: short stacking energy: -18.088 Base-Backbone interact. energy: -0.026 local terms energy: -36.555900 where: bonds (distance) C4'-P energy: -6.935 bonds (distance) P-C4' energy: -10.293 flat angles C4'-P-C4' energy: -7.906 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -4.715 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: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -59.224340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.224340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.224340 (E_RNA) where: Base-Base interactions energy: -27.368 where: short stacking energy: -25.539 Base-Backbone interact. energy: -0.319 local terms energy: -31.537516 where: bonds (distance) C4'-P energy: -4.257 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -9.898 flat angles P-C4'-P energy: -2.458 tors. eta vs tors. theta energy: -6.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -49.953100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.953100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.953100 (E_RNA) where: Base-Base interactions energy: -17.364 where: short stacking energy: -17.364 Base-Backbone interact. energy: -0.015 local terms energy: -32.574997 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -8.916 flat angles C4'-P-C4' energy: -6.317 flat angles P-C4'-P energy: -7.466 tors. eta vs tors. theta energy: 0.230 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: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -53.285009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.285009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.285009 (E_RNA) where: Base-Base interactions energy: -23.161 where: short stacking energy: -19.987 Base-Backbone interact. energy: -0.102 local terms energy: -30.021871 where: bonds (distance) C4'-P energy: -8.067 bonds (distance) P-C4' energy: -10.391 flat angles C4'-P-C4' energy: -8.915 flat angles P-C4'-P energy: -0.924 tors. eta vs tors. theta energy: -1.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -47.558441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.558441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.558441 (E_RNA) where: Base-Base interactions energy: -10.991 where: short stacking energy: -10.991 Base-Backbone interact. energy: -0.020 local terms energy: -36.547412 where: bonds (distance) C4'-P energy: -10.740 bonds (distance) P-C4' energy: -9.979 flat angles C4'-P-C4' energy: -9.185 flat angles P-C4'-P energy: -5.993 tors. eta vs tors. theta energy: -0.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -105.687367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.687367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.687367 (E_RNA) where: Base-Base interactions energy: -75.274 where: short stacking energy: -25.630 Base-Backbone interact. energy: -0.001 local terms energy: -30.411697 where: bonds (distance) C4'-P energy: -8.162 bonds (distance) P-C4' energy: -7.895 flat angles C4'-P-C4' energy: -6.961 flat angles P-C4'-P energy: -3.274 tors. eta vs tors. theta energy: -4.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -71.278681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.278681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.278681 (E_RNA) where: Base-Base interactions energy: -41.972 where: short stacking energy: -13.399 Base-Backbone interact. energy: -0.217 local terms energy: -29.090479 where: bonds (distance) C4'-P energy: -8.633 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -9.549 flat angles P-C4'-P energy: 0.777 tors. eta vs tors. theta energy: -0.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -92.634490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.634490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.634490 (E_RNA) where: Base-Base interactions energy: -50.256 where: short stacking energy: -26.569 Base-Backbone interact. energy: -0.002 local terms energy: -42.376691 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -9.358 flat angles C4'-P-C4' energy: -9.953 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -6.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -60.885208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.885208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.885208 (E_RNA) where: Base-Base interactions energy: -23.032 where: short stacking energy: -22.680 Base-Backbone interact. energy: -0.002 local terms energy: -37.851082 where: bonds (distance) C4'-P energy: -6.596 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -8.783 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: -5.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -68.507658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.507658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.507658 (E_RNA) where: Base-Base interactions energy: -29.911 where: short stacking energy: -26.070 Base-Backbone interact. energy: -0.041 local terms energy: -38.556441 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -9.457 flat angles C4'-P-C4' energy: -7.246 flat angles P-C4'-P energy: -5.409 tors. eta vs tors. theta energy: -6.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -62.095930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.095930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.095930 (E_RNA) where: Base-Base interactions energy: -28.207 where: short stacking energy: -24.633 Base-Backbone interact. energy: -0.018 local terms energy: -33.870751 where: bonds (distance) C4'-P energy: -5.631 bonds (distance) P-C4' energy: -11.121 flat angles C4'-P-C4' energy: -8.225 flat angles P-C4'-P energy: -3.377 tors. eta vs tors. theta energy: -5.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -62.967521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.967521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.967521 (E_RNA) where: Base-Base interactions energy: -24.159 where: short stacking energy: -22.798 Base-Backbone interact. energy: -0.000 local terms energy: -38.808353 where: bonds (distance) C4'-P energy: -9.958 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -10.104 flat angles P-C4'-P energy: -5.052 tors. eta vs tors. theta energy: -3.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -55.579429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.579429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.579429 (E_RNA) where: Base-Base interactions energy: -18.900 where: short stacking energy: -17.550 Base-Backbone interact. energy: -0.001 local terms energy: -36.677606 where: bonds (distance) C4'-P energy: -6.803 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -8.678 flat angles P-C4'-P energy: -5.094 tors. eta vs tors. theta energy: -5.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -48.672460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.672460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.672460 (E_RNA) where: Base-Base interactions energy: -21.846 where: short stacking energy: -18.783 Base-Backbone interact. energy: -0.006 local terms energy: -26.820212 where: bonds (distance) C4'-P energy: -8.712 bonds (distance) P-C4' energy: -8.275 flat angles C4'-P-C4' energy: -5.530 flat angles P-C4'-P energy: -1.150 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: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -46.984591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.984591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.984591 (E_RNA) where: Base-Base interactions energy: -17.390 where: short stacking energy: -16.860 Base-Backbone interact. energy: -0.011 local terms energy: -29.583856 where: bonds (distance) C4'-P energy: -5.251 bonds (distance) P-C4' energy: -8.886 flat angles C4'-P-C4' energy: -8.486 flat angles P-C4'-P energy: -4.754 tors. eta vs tors. theta energy: -2.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -111.304800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.304800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.304800 (E_RNA) where: Base-Base interactions energy: -73.932 where: short stacking energy: -32.467 Base-Backbone interact. energy: -0.004 local terms energy: -37.368827 where: bonds (distance) C4'-P energy: -8.207 bonds (distance) P-C4' energy: -11.085 flat angles C4'-P-C4' energy: -8.127 flat angles P-C4'-P energy: -4.890 tors. eta vs tors. theta energy: -5.060 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: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -79.209551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.209551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.209551 (E_RNA) where: Base-Base interactions energy: -40.962 where: short stacking energy: -29.163 Base-Backbone interact. energy: -0.127 local terms energy: -38.119683 where: bonds (distance) C4'-P energy: -9.250 bonds (distance) P-C4' energy: -10.327 flat angles C4'-P-C4' energy: -5.752 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -6.063 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: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -72.419927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.419927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.419927 (E_RNA) where: Base-Base interactions energy: -32.143 where: short stacking energy: -32.143 Base-Backbone interact. energy: -0.012 local terms energy: -40.264782 where: bonds (distance) C4'-P energy: -4.966 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -9.026 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -7.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -99.047150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.047150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.047150 (E_RNA) where: Base-Base interactions energy: -56.894 where: short stacking energy: -27.054 Base-Backbone interact. energy: -0.000 local terms energy: -42.153400 where: bonds (distance) C4'-P energy: -9.838 bonds (distance) P-C4' energy: -9.256 flat angles C4'-P-C4' energy: -7.740 flat angles P-C4'-P energy: -4.783 tors. eta vs tors. theta energy: -10.537 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: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -63.888009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.888009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.888009 (E_RNA) where: Base-Base interactions energy: -23.278 where: short stacking energy: -23.278 Base-Backbone interact. energy: -0.007 local terms energy: -40.602856 where: bonds (distance) C4'-P energy: -5.678 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -10.648 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -7.604 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: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -61.439276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.439276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.439276 (E_RNA) where: Base-Base interactions energy: -29.610 where: short stacking energy: -27.167 Base-Backbone interact. energy: -0.001 local terms energy: -31.827936 where: bonds (distance) C4'-P energy: -8.119 bonds (distance) P-C4' energy: -8.656 flat angles C4'-P-C4' energy: -6.918 flat angles P-C4'-P energy: -4.257 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: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -66.320502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.320502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.320502 (E_RNA) where: Base-Base interactions energy: -28.920 where: short stacking energy: -24.246 Base-Backbone interact. energy: -0.052 local terms energy: -37.348139 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -7.076 flat angles C4'-P-C4' energy: -8.223 flat angles P-C4'-P energy: -5.502 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: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -51.589397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.589397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.589397 (E_RNA) where: Base-Base interactions energy: -23.739 where: short stacking energy: -15.565 Base-Backbone interact. energy: 0.077 local terms energy: -27.927182 where: bonds (distance) C4'-P energy: -6.645 bonds (distance) P-C4' energy: -7.988 flat angles C4'-P-C4' energy: -6.415 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: 0.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -63.349591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.349591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.349591 (E_RNA) where: Base-Base interactions energy: -29.739 where: short stacking energy: -21.200 Base-Backbone interact. energy: -0.182 local terms energy: -33.428291 where: bonds (distance) C4'-P energy: -5.444 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -10.488 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -3.359 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: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -52.015610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.015610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.015610 (E_RNA) where: Base-Base interactions energy: -14.856 where: short stacking energy: -14.856 Base-Backbone interact. energy: -0.097 local terms energy: -37.062530 where: bonds (distance) C4'-P energy: -8.207 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -11.026 flat angles P-C4'-P energy: -5.479 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: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -115.249307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.249307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.249307 (E_RNA) where: Base-Base interactions energy: -76.542 where: short stacking energy: -34.074 Base-Backbone interact. energy: -0.007 local terms energy: -38.700105 where: bonds (distance) C4'-P energy: -10.524 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -8.724 flat angles P-C4'-P energy: -5.743 tors. eta vs tors. theta energy: -3.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -75.278718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.278718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.278718 (E_RNA) where: Base-Base interactions energy: -35.509 where: short stacking energy: -27.821 Base-Backbone interact. energy: -0.004 local terms energy: -39.765899 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -10.320 flat angles C4'-P-C4' energy: -8.606 flat angles P-C4'-P energy: -4.678 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: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -72.213039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.213039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.213039 (E_RNA) where: Base-Base interactions energy: -34.486 where: short stacking energy: -34.486 Base-Backbone interact. energy: -0.000 local terms energy: -37.726765 where: bonds (distance) C4'-P energy: -8.107 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -7.351 flat angles P-C4'-P energy: -3.850 tors. eta vs tors. theta energy: -7.048 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: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -76.585774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.585774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.585774 (E_RNA) where: Base-Base interactions energy: -46.886 where: short stacking energy: -26.147 Base-Backbone interact. energy: -0.311 local terms energy: -29.388004 where: bonds (distance) C4'-P energy: -4.344 bonds (distance) P-C4' energy: -10.649 flat angles C4'-P-C4' energy: -7.912 flat angles P-C4'-P energy: -2.605 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: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -69.841037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.841037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.841037 (E_RNA) where: Base-Base interactions energy: -30.737 where: short stacking energy: -30.330 Base-Backbone interact. energy: -0.001 local terms energy: -39.103051 where: bonds (distance) C4'-P energy: -7.506 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -4.882 flat angles P-C4'-P energy: -5.684 tors. eta vs tors. theta energy: -9.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -57.229239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.229239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.229239 (E_RNA) where: Base-Base interactions energy: -21.949 where: short stacking energy: -21.949 Base-Backbone interact. energy: -0.113 local terms energy: -35.167434 where: bonds (distance) C4'-P energy: -8.976 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -6.027 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -1.535 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: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -54.213299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.213299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.213299 (E_RNA) where: Base-Base interactions energy: -19.185 where: short stacking energy: -19.185 Base-Backbone interact. energy: -0.044 local terms energy: -34.984742 where: bonds (distance) C4'-P energy: -9.502 bonds (distance) P-C4' energy: -10.404 flat angles C4'-P-C4' energy: -6.620 flat angles P-C4'-P energy: -5.012 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: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -56.808697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.808697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.808697 (E_RNA) where: Base-Base interactions energy: -22.463 where: short stacking energy: -21.938 Base-Backbone interact. energy: -0.024 local terms energy: -34.321368 where: bonds (distance) C4'-P energy: -6.965 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -7.801 flat angles P-C4'-P energy: -5.132 tors. eta vs tors. theta energy: -3.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -51.704031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.704031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.704031 (E_RNA) where: Base-Base interactions energy: -28.585 where: short stacking energy: -18.259 Base-Backbone interact. energy: -0.101 local terms energy: -23.018837 where: bonds (distance) C4'-P energy: -4.771 bonds (distance) P-C4' energy: -7.985 flat angles C4'-P-C4' energy: -5.538 flat angles P-C4'-P energy: -3.876 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: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -44.799827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.799827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.799827 (E_RNA) where: Base-Base interactions energy: -14.251 where: short stacking energy: -14.251 Base-Backbone interact. energy: -0.089 local terms energy: -30.460473 where: bonds (distance) C4'-P energy: -8.289 bonds (distance) P-C4' energy: -7.704 flat angles C4'-P-C4' energy: -7.745 flat angles P-C4'-P energy: -5.116 tors. eta vs tors. theta energy: -1.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -113.183000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.183000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.183000 (E_RNA) where: Base-Base interactions energy: -77.878 where: short stacking energy: -27.173 Base-Backbone interact. energy: 0.098 local terms energy: -35.402523 where: bonds (distance) C4'-P energy: -9.394 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -9.275 flat angles P-C4'-P energy: -1.914 tors. eta vs tors. theta energy: -3.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -82.995633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.995633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.995633 (E_RNA) where: Base-Base interactions energy: -51.123 where: short stacking energy: -26.396 Base-Backbone interact. energy: -0.089 local terms energy: -31.783653 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -7.250 flat angles C4'-P-C4' energy: -7.214 flat angles P-C4'-P energy: -5.074 tors. eta vs tors. theta energy: -3.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -72.312570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.312570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.312570 (E_RNA) where: Base-Base interactions energy: -35.653 where: short stacking energy: -31.486 Base-Backbone interact. energy: -0.031 local terms energy: -36.629109 where: bonds (distance) C4'-P energy: -6.582 bonds (distance) P-C4' energy: -10.066 flat angles C4'-P-C4' energy: -9.867 flat angles P-C4'-P energy: -2.838 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: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -68.568161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.568161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.568161 (E_RNA) where: Base-Base interactions energy: -34.128 where: short stacking energy: -18.805 Base-Backbone interact. energy: -0.751 local terms energy: -33.689412 where: bonds (distance) C4'-P energy: -4.994 bonds (distance) P-C4' energy: -9.467 flat angles C4'-P-C4' energy: -6.425 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -5.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -62.507048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.507048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.507048 (E_RNA) where: Base-Base interactions energy: -32.548 where: short stacking energy: -13.219 Base-Backbone interact. energy: -0.167 local terms energy: -29.791659 where: bonds (distance) C4'-P energy: -8.492 bonds (distance) P-C4' energy: -7.823 flat angles C4'-P-C4' energy: -6.856 flat angles P-C4'-P energy: -4.703 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: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -63.833502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.833502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.833502 (E_RNA) where: Base-Base interactions energy: -28.742 where: short stacking energy: -23.535 Base-Backbone interact. energy: -0.101 local terms energy: -34.990178 where: bonds (distance) C4'-P energy: -8.927 bonds (distance) P-C4' energy: -4.864 flat angles C4'-P-C4' energy: -9.748 flat angles P-C4'-P energy: -4.242 tors. eta vs tors. theta energy: -7.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -51.179179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.179179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.179179 (E_RNA) where: Base-Base interactions energy: -23.410 where: short stacking energy: -16.292 Base-Backbone interact. energy: -0.007 local terms energy: -27.762035 where: bonds (distance) C4'-P energy: -4.708 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -8.473 flat angles P-C4'-P energy: -3.237 tors. eta vs tors. theta energy: -1.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -59.570650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.570650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.570650 (E_RNA) where: Base-Base interactions energy: -26.337 where: short stacking energy: -26.337 Base-Backbone interact. energy: -0.015 local terms energy: -33.218631 where: bonds (distance) C4'-P energy: -8.712 bonds (distance) P-C4' energy: -9.982 flat angles C4'-P-C4' energy: -8.681 flat angles P-C4'-P energy: -1.703 tors. eta vs tors. theta energy: -4.141 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: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -57.638552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.638552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.638552 (E_RNA) where: Base-Base interactions energy: -22.294 where: short stacking energy: -20.823 Base-Backbone interact. energy: -0.000 local terms energy: -35.344091 where: bonds (distance) C4'-P energy: -7.085 bonds (distance) P-C4' energy: -9.545 flat angles C4'-P-C4' energy: -9.363 flat angles P-C4'-P energy: -3.731 tors. eta vs tors. theta energy: -5.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -52.691414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.691414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.691414 (E_RNA) where: Base-Base interactions energy: -17.600 where: short stacking energy: -16.534 Base-Backbone interact. energy: -0.001 local terms energy: -35.090044 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -9.538 flat angles C4'-P-C4' energy: -7.474 flat angles P-C4'-P energy: -5.123 tors. eta vs tors. theta energy: -3.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -115.455726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.455726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.455726 (E_RNA) where: Base-Base interactions energy: -79.642 where: short stacking energy: -26.380 Base-Backbone interact. energy: -0.223 local terms energy: -35.591654 where: bonds (distance) C4'-P energy: -7.709 bonds (distance) P-C4' energy: -8.820 flat angles C4'-P-C4' energy: -7.287 flat angles P-C4'-P energy: -5.103 tors. eta vs tors. theta energy: -6.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -74.827953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.827953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.827953 (E_RNA) where: Base-Base interactions energy: -36.784 where: short stacking energy: -25.344 Base-Backbone interact. energy: 0.278 local terms energy: -38.322068 where: bonds (distance) C4'-P energy: -9.892 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -8.331 flat angles P-C4'-P energy: -2.250 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: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -73.281434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.281434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.281434 (E_RNA) where: Base-Base interactions energy: -41.978 where: short stacking energy: -16.015 Base-Backbone interact. energy: -1.065 local terms energy: -30.238234 where: bonds (distance) C4'-P energy: -7.925 bonds (distance) P-C4' energy: -8.880 flat angles C4'-P-C4' energy: -9.621 flat angles P-C4'-P energy: -4.330 tors. eta vs tors. theta energy: 0.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -78.999067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.999067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.999067 (E_RNA) where: Base-Base interactions energy: -45.986 where: short stacking energy: -21.744 Base-Backbone interact. energy: 1.313 local terms energy: -34.325733 where: bonds (distance) C4'-P energy: -6.597 bonds (distance) P-C4' energy: -7.457 flat angles C4'-P-C4' energy: -10.237 flat angles P-C4'-P energy: -4.037 tors. eta vs tors. theta energy: -5.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -72.030686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.030686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.030686 (E_RNA) where: Base-Base interactions energy: -32.721 where: short stacking energy: -25.515 Base-Backbone interact. energy: -0.001 local terms energy: -39.308838 where: bonds (distance) C4'-P energy: -6.082 bonds (distance) P-C4' energy: -9.358 flat angles C4'-P-C4' energy: -7.961 flat angles P-C4'-P energy: -5.359 tors. eta vs tors. theta energy: -10.549 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: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -56.415097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.415097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.415097 (E_RNA) where: Base-Base interactions energy: -24.773 where: short stacking energy: -9.900 Base-Backbone interact. energy: 0.253 local terms energy: -31.895665 where: bonds (distance) C4'-P energy: -8.451 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -6.932 flat angles P-C4'-P energy: -5.026 tors. eta vs tors. theta energy: -0.831 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: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -62.778958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.778958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.778958 (E_RNA) where: Base-Base interactions energy: -24.249 where: short stacking energy: -24.249 Base-Backbone interact. energy: -0.005 local terms energy: -38.524613 where: bonds (distance) C4'-P energy: -9.308 bonds (distance) P-C4' energy: -10.155 flat angles C4'-P-C4' energy: -10.274 flat angles P-C4'-P energy: -5.300 tors. eta vs tors. theta energy: -3.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -61.669837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.669837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.669837 (E_RNA) where: Base-Base interactions energy: -30.717 where: short stacking energy: -28.758 Base-Backbone interact. energy: -0.001 local terms energy: -30.952029 where: bonds (distance) C4'-P energy: -5.573 bonds (distance) P-C4' energy: -8.749 flat angles C4'-P-C4' energy: -9.501 flat angles P-C4'-P energy: -2.603 tors. eta vs tors. theta energy: -4.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -49.462373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.462373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.462373 (E_RNA) where: Base-Base interactions energy: -19.723 where: short stacking energy: -19.061 Base-Backbone interact. energy: -0.079 local terms energy: -29.660226 where: bonds (distance) C4'-P energy: -7.764 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -7.894 flat angles P-C4'-P energy: -2.682 tors. eta vs tors. theta energy: -3.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -54.368281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.368281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.368281 (E_RNA) where: Base-Base interactions energy: -19.817 where: short stacking energy: -19.817 Base-Backbone interact. energy: -0.001 local terms energy: -34.550405 where: bonds (distance) C4'-P energy: -6.543 bonds (distance) P-C4' energy: -8.787 flat angles C4'-P-C4' energy: -9.021 flat angles P-C4'-P energy: -6.085 tors. eta vs tors. theta energy: -4.114 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: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -111.736673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.736673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.736673 (E_RNA) where: Base-Base interactions energy: -75.669 where: short stacking energy: -28.687 Base-Backbone interact. energy: -0.001 local terms energy: -36.066919 where: bonds (distance) C4'-P energy: -5.421 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -9.812 flat angles P-C4'-P energy: -3.569 tors. eta vs tors. theta energy: -7.079 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: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -80.852778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.852778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.852778 (E_RNA) where: Base-Base interactions energy: -46.035 where: short stacking energy: -23.524 Base-Backbone interact. energy: -0.011 local terms energy: -34.806212 where: bonds (distance) C4'-P energy: -4.832 bonds (distance) P-C4' energy: -9.862 flat angles C4'-P-C4' energy: -10.405 flat angles P-C4'-P energy: -6.319 tors. eta vs tors. theta energy: -3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -77.538941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.538941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.538941 (E_RNA) where: Base-Base interactions energy: -40.960 where: short stacking energy: -31.912 Base-Backbone interact. energy: -0.002 local terms energy: -36.576976 where: bonds (distance) C4'-P energy: -9.797 bonds (distance) P-C4' energy: -7.998 flat angles C4'-P-C4' energy: -5.453 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: -6.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -80.513899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.513899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.513899 (E_RNA) where: Base-Base interactions energy: -47.461 where: short stacking energy: -30.428 Base-Backbone interact. energy: -0.003 local terms energy: -33.049545 where: bonds (distance) C4'-P energy: -8.741 bonds (distance) P-C4' energy: -6.647 flat angles C4'-P-C4' energy: -8.146 flat angles P-C4'-P energy: -3.249 tors. eta vs tors. theta energy: -6.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -58.861154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.861154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.861154 (E_RNA) where: Base-Base interactions energy: -28.005 where: short stacking energy: -28.005 Base-Backbone interact. energy: -0.015 local terms energy: -30.841148 where: bonds (distance) C4'-P energy: -6.632 bonds (distance) P-C4' energy: -4.333 flat angles C4'-P-C4' energy: -10.176 flat angles P-C4'-P energy: -4.078 tors. eta vs tors. theta energy: -5.622 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: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -55.918026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.918026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.918026 (E_RNA) where: Base-Base interactions energy: -16.868 where: short stacking energy: -16.868 Base-Backbone interact. energy: -0.232 local terms energy: -38.817235 where: bonds (distance) C4'-P energy: -8.521 bonds (distance) P-C4' energy: -9.017 flat angles C4'-P-C4' energy: -10.047 flat angles P-C4'-P energy: -5.957 tors. eta vs tors. theta energy: -5.276 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: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -56.920097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.920097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.920097 (E_RNA) where: Base-Base interactions energy: -21.191 where: short stacking energy: -19.287 Base-Backbone interact. energy: -0.018 local terms energy: -35.710752 where: bonds (distance) C4'-P energy: -7.615 bonds (distance) P-C4' energy: -10.045 flat angles C4'-P-C4' energy: -7.100 flat angles P-C4'-P energy: -6.421 tors. eta vs tors. theta energy: -4.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -61.526114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.526114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.526114 (E_RNA) where: Base-Base interactions energy: -25.880 where: short stacking energy: -24.168 Base-Backbone interact. energy: -0.172 local terms energy: -35.473738 where: bonds (distance) C4'-P energy: -7.561 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -8.626 flat angles P-C4'-P energy: -3.907 tors. eta vs tors. theta energy: -4.280 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: 402 Temperature: 1.300000 Total energy: -44.499212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.499212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.499212 (E_RNA) where: Base-Base interactions energy: -20.244 where: short stacking energy: -13.587 Base-Backbone interact. energy: -0.107 local terms energy: -24.147787 where: bonds (distance) C4'-P energy: -7.717 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -6.210 flat angles P-C4'-P energy: -3.204 tors. eta vs tors. theta energy: 0.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -50.089691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.089691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.089691 (E_RNA) where: Base-Base interactions energy: -22.206 where: short stacking energy: -19.923 Base-Backbone interact. energy: -0.065 local terms energy: -27.818918 where: bonds (distance) C4'-P energy: -5.482 bonds (distance) P-C4' energy: -10.041 flat angles C4'-P-C4' energy: -6.451 flat angles P-C4'-P energy: -2.528 tors. eta vs tors. theta energy: -3.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -114.033640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.033640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.033640 (E_RNA) where: Base-Base interactions energy: -75.858 where: short stacking energy: -30.552 Base-Backbone interact. energy: -1.169 local terms energy: -37.006481 where: bonds (distance) C4'-P energy: -8.304 bonds (distance) P-C4' energy: -10.398 flat angles C4'-P-C4' energy: -8.958 flat angles P-C4'-P energy: -4.911 tors. eta vs tors. theta energy: -4.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -85.649401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.649401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.649401 (E_RNA) where: Base-Base interactions energy: -49.713 where: short stacking energy: -29.367 Base-Backbone interact. energy: -0.100 local terms energy: -35.836412 where: bonds (distance) C4'-P energy: -9.271 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -9.612 flat angles P-C4'-P energy: -1.070 tors. eta vs tors. theta energy: -7.345 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: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -68.196254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.196254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.196254 (E_RNA) where: Base-Base interactions energy: -28.335 where: short stacking energy: -28.335 Base-Backbone interact. energy: -0.002 local terms energy: -39.859199 where: bonds (distance) C4'-P energy: -5.019 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -9.327 flat angles P-C4'-P energy: -5.852 tors. eta vs tors. theta energy: -8.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -61.087842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.087842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.087842 (E_RNA) where: Base-Base interactions energy: -24.463 where: short stacking energy: -15.521 Base-Backbone interact. energy: -0.676 local terms energy: -35.948344 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -9.153 flat angles C4'-P-C4' energy: -9.659 flat angles P-C4'-P energy: -4.063 tors. eta vs tors. theta energy: -3.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -67.913078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.913078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.913078 (E_RNA) where: Base-Base interactions energy: -30.834 where: short stacking energy: -30.493 Base-Backbone interact. energy: -0.000 local terms energy: -37.078896 where: bonds (distance) C4'-P energy: -5.396 bonds (distance) P-C4' energy: -8.917 flat angles C4'-P-C4' energy: -8.388 flat angles P-C4'-P energy: -6.280 tors. eta vs tors. theta energy: -8.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -69.719829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.719829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.719829 (E_RNA) where: Base-Base interactions energy: -31.635 where: short stacking energy: -31.635 Base-Backbone interact. energy: -0.003 local terms energy: -38.081924 where: bonds (distance) C4'-P energy: -7.478 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -5.277 flat angles P-C4'-P energy: -5.541 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: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -49.538132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.538132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.538132 (E_RNA) where: Base-Base interactions energy: -11.337 where: short stacking energy: -10.040 Base-Backbone interact. energy: -0.019 local terms energy: -38.182543 where: bonds (distance) C4'-P energy: -8.927 bonds (distance) P-C4' energy: -9.972 flat angles C4'-P-C4' energy: -7.399 flat angles P-C4'-P energy: -8.408 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: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -62.508190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.508190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.508190 (E_RNA) where: Base-Base interactions energy: -27.024 where: short stacking energy: -26.017 Base-Backbone interact. energy: -0.038 local terms energy: -35.446397 where: bonds (distance) C4'-P energy: -9.618 bonds (distance) P-C4' energy: -9.990 flat angles C4'-P-C4' energy: -8.518 flat angles P-C4'-P energy: -1.634 tors. eta vs tors. theta energy: -5.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -58.479897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.479897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.479897 (E_RNA) where: Base-Base interactions energy: -26.185 where: short stacking energy: -22.709 Base-Backbone interact. energy: -0.938 local terms energy: -31.357171 where: bonds (distance) C4'-P energy: -8.609 bonds (distance) P-C4' energy: -6.184 flat angles C4'-P-C4' energy: -8.423 flat angles P-C4'-P energy: -6.226 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: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -49.566818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.566818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.566818 (E_RNA) where: Base-Base interactions energy: -16.895 where: short stacking energy: -15.969 Base-Backbone interact. energy: -1.211 local terms energy: -31.460708 where: bonds (distance) C4'-P energy: -4.523 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -9.333 flat angles P-C4'-P energy: -5.998 tors. eta vs tors. theta energy: -0.501 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: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -109.795628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.795628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.795628 (E_RNA) where: Base-Base interactions energy: -71.449 where: short stacking energy: -24.061 Base-Backbone interact. energy: -0.156 local terms energy: -38.190316 where: bonds (distance) C4'-P energy: -9.217 bonds (distance) P-C4' energy: -9.644 flat angles C4'-P-C4' energy: -11.561 flat angles P-C4'-P energy: -3.246 tors. eta vs tors. theta energy: -4.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -82.946139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.946139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.946139 (E_RNA) where: Base-Base interactions energy: -41.179 where: short stacking energy: -22.306 Base-Backbone interact. energy: -0.051 local terms energy: -41.716372 where: bonds (distance) C4'-P energy: -9.609 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -8.606 flat angles P-C4'-P energy: -5.293 tors. eta vs tors. theta energy: -7.314 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: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -88.485932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.485932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.485932 (E_RNA) where: Base-Base interactions energy: -46.974 where: short stacking energy: -38.278 Base-Backbone interact. energy: -0.417 local terms energy: -41.094644 where: bonds (distance) C4'-P energy: -7.718 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -9.776 flat angles P-C4'-P energy: -6.077 tors. eta vs tors. theta energy: -6.610 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: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -60.409256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.409256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.409256 (E_RNA) where: Base-Base interactions energy: -30.273 where: short stacking energy: -17.244 Base-Backbone interact. energy: -0.946 local terms energy: -29.190274 where: bonds (distance) C4'-P energy: -9.474 bonds (distance) P-C4' energy: -6.136 flat angles C4'-P-C4' energy: -5.889 flat angles P-C4'-P energy: -5.742 tors. eta vs tors. theta energy: -1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -57.099587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.099587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.099587 (E_RNA) where: Base-Base interactions energy: -24.954 where: short stacking energy: -17.326 Base-Backbone interact. energy: -0.106 local terms energy: -32.039913 where: bonds (distance) C4'-P energy: -9.030 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -5.287 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: -2.092 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: 404 Temperature: 1.150000 Total energy: -57.520273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.520273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.520273 (E_RNA) where: Base-Base interactions energy: -27.145 where: short stacking energy: -12.671 Base-Backbone interact. energy: -0.264 local terms energy: -30.111085 where: bonds (distance) C4'-P energy: -8.524 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -6.158 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: -0.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -62.270375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.270375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.270375 (E_RNA) where: Base-Base interactions energy: -30.004 where: short stacking energy: -22.181 Base-Backbone interact. energy: -0.053 local terms energy: -32.212967 where: bonds (distance) C4'-P energy: -8.199 bonds (distance) P-C4' energy: -7.967 flat angles C4'-P-C4' energy: -5.208 flat angles P-C4'-P energy: -5.773 tors. eta vs tors. theta energy: -5.068 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: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -59.828985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.828985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.828985 (E_RNA) where: Base-Base interactions energy: -26.173 where: short stacking energy: -24.381 Base-Backbone interact. energy: -0.001 local terms energy: -33.655481 where: bonds (distance) C4'-P energy: -8.260 bonds (distance) P-C4' energy: -7.249 flat angles C4'-P-C4' energy: -8.677 flat angles P-C4'-P energy: -5.532 tors. eta vs tors. theta energy: -3.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -55.940241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.940241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.940241 (E_RNA) where: Base-Base interactions energy: -26.631 where: short stacking energy: -17.640 Base-Backbone interact. energy: -0.121 local terms energy: -29.188176 where: bonds (distance) C4'-P energy: -6.364 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -7.408 flat angles P-C4'-P energy: -3.681 tors. eta vs tors. theta energy: -2.626 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: 404 Temperature: 1.350000 Total energy: -50.784941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.784941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.784941 (E_RNA) where: Base-Base interactions energy: -16.317 where: short stacking energy: -16.224 Base-Backbone interact. energy: -0.096 local terms energy: -34.371599 where: bonds (distance) C4'-P energy: -9.585 bonds (distance) P-C4' energy: -7.170 flat angles C4'-P-C4' energy: -8.517 flat angles P-C4'-P energy: -7.714 tors. eta vs tors. theta energy: -1.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -78.002065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.002065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.002065 (E_RNA) where: Base-Base interactions energy: -37.889 where: short stacking energy: -36.147 Base-Backbone interact. energy: -0.035 local terms energy: -40.078380 where: bonds (distance) C4'-P energy: -7.337 bonds (distance) P-C4' energy: -9.242 flat angles C4'-P-C4' energy: -9.772 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: -6.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -93.991541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.991541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.991541 (E_RNA) where: Base-Base interactions energy: -53.067 where: short stacking energy: -25.990 Base-Backbone interact. energy: -0.021 local terms energy: -40.903978 where: bonds (distance) C4'-P energy: -6.985 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -9.946 flat angles P-C4'-P energy: -5.470 tors. eta vs tors. theta energy: -7.844 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: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -73.502653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.502653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.502653 (E_RNA) where: Base-Base interactions energy: -36.699 where: short stacking energy: -21.561 Base-Backbone interact. energy: -0.072 local terms energy: -36.731748 where: bonds (distance) C4'-P energy: -8.811 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -8.969 flat angles P-C4'-P energy: -5.437 tors. eta vs tors. theta energy: -4.636 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: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -66.629667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.629667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.629667 (E_RNA) where: Base-Base interactions energy: -27.563 where: short stacking energy: -25.322 Base-Backbone interact. energy: -0.857 local terms energy: -38.210295 where: bonds (distance) C4'-P energy: -9.296 bonds (distance) P-C4' energy: -10.180 flat angles C4'-P-C4' energy: -10.678 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -2.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -77.347413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.347413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.347413 (E_RNA) where: Base-Base interactions energy: -39.430 where: short stacking energy: -39.430 Base-Backbone interact. energy: -0.016 local terms energy: -37.901371 where: bonds (distance) C4'-P energy: -8.045 bonds (distance) P-C4' energy: -9.749 flat angles C4'-P-C4' energy: -7.539 flat angles P-C4'-P energy: -4.381 tors. eta vs tors. theta energy: -8.188 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: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -61.331993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.331993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.331993 (E_RNA) where: Base-Base interactions energy: -29.258 where: short stacking energy: -24.910 Base-Backbone interact. energy: -0.253 local terms energy: -31.820378 where: bonds (distance) C4'-P energy: -3.529 bonds (distance) P-C4' energy: -8.995 flat angles C4'-P-C4' energy: -7.551 flat angles P-C4'-P energy: -7.207 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: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -53.834320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.834320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.834320 (E_RNA) where: Base-Base interactions energy: -30.178 where: short stacking energy: -19.637 Base-Backbone interact. energy: -0.195 local terms energy: -23.461248 where: bonds (distance) C4'-P energy: -4.572 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -5.928 flat angles P-C4'-P energy: -3.823 tors. eta vs tors. theta energy: 0.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -60.826569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.826569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.826569 (E_RNA) where: Base-Base interactions energy: -29.958 where: short stacking energy: -26.875 Base-Backbone interact. energy: -0.062 local terms energy: -30.806918 where: bonds (distance) C4'-P energy: -5.515 bonds (distance) P-C4' energy: -6.818 flat angles C4'-P-C4' energy: -8.339 flat angles P-C4'-P energy: -5.315 tors. eta vs tors. theta energy: -4.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -51.686208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.686208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.686208 (E_RNA) where: Base-Base interactions energy: -27.122 where: short stacking energy: -10.806 Base-Backbone interact. energy: 0.570 local terms energy: -25.134370 where: bonds (distance) C4'-P energy: -1.689 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -8.224 flat angles P-C4'-P energy: -3.780 tors. eta vs tors. theta energy: -1.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -54.984349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.984349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.984349 (E_RNA) where: Base-Base interactions energy: -24.048 where: short stacking energy: -18.053 Base-Backbone interact. energy: -0.388 local terms energy: -30.548363 where: bonds (distance) C4'-P energy: -7.656 bonds (distance) P-C4' energy: -9.150 flat angles C4'-P-C4' energy: -7.436 flat angles P-C4'-P energy: -4.971 tors. eta vs tors. theta energy: -1.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -97.695576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.695576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.695576 (E_RNA) where: Base-Base interactions energy: -56.548 where: short stacking energy: -24.497 Base-Backbone interact. energy: -0.189 local terms energy: -40.958437 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -8.113 flat angles C4'-P-C4' energy: -8.088 flat angles P-C4'-P energy: -7.562 tors. eta vs tors. theta energy: -7.506 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: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -91.644781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.644781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.644781 (E_RNA) where: Base-Base interactions energy: -54.195 where: short stacking energy: -25.445 Base-Backbone interact. energy: -0.572 local terms energy: -36.878056 where: bonds (distance) C4'-P energy: -7.734 bonds (distance) P-C4' energy: -6.819 flat angles C4'-P-C4' energy: -8.058 flat angles P-C4'-P energy: -5.648 tors. eta vs tors. theta energy: -8.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -65.624193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.624193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.624193 (E_RNA) where: Base-Base interactions energy: -27.911 where: short stacking energy: -27.067 Base-Backbone interact. energy: -0.010 local terms energy: -37.702790 where: bonds (distance) C4'-P energy: -10.524 bonds (distance) P-C4' energy: -9.886 flat angles C4'-P-C4' energy: -7.469 flat angles P-C4'-P energy: -5.185 tors. eta vs tors. theta energy: -4.638 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: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -104.263156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.263156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.263156 (E_RNA) where: Base-Base interactions energy: -64.087 where: short stacking energy: -37.216 Base-Backbone interact. energy: -0.003 local terms energy: -40.173008 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -9.997 flat angles P-C4'-P energy: -3.662 tors. eta vs tors. theta energy: -9.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -74.313478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.313478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.313478 (E_RNA) where: Base-Base interactions energy: -33.094 where: short stacking energy: -29.527 Base-Backbone interact. energy: -1.059 local terms energy: -40.160604 where: bonds (distance) C4'-P energy: -8.199 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -9.830 flat angles P-C4'-P energy: -5.406 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: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -94.441172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.441172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.441172 (E_RNA) where: Base-Base interactions energy: -50.856 where: short stacking energy: -35.710 Base-Backbone interact. energy: -1.746 local terms energy: -41.839963 where: bonds (distance) C4'-P energy: -10.624 bonds (distance) P-C4' energy: -9.171 flat angles C4'-P-C4' energy: -9.313 flat angles P-C4'-P energy: -1.270 tors. eta vs tors. theta energy: -11.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -57.568315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.568315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.568315 (E_RNA) where: Base-Base interactions energy: -19.608 where: short stacking energy: -19.608 Base-Backbone interact. energy: -0.015 local terms energy: -37.945440 where: bonds (distance) C4'-P energy: -10.260 bonds (distance) P-C4' energy: -8.690 flat angles C4'-P-C4' energy: -8.462 flat angles P-C4'-P energy: -6.239 tors. eta vs tors. theta energy: -4.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -53.333059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.333059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.333059 (E_RNA) where: Base-Base interactions energy: -18.362 where: short stacking energy: -15.952 Base-Backbone interact. energy: -0.648 local terms energy: -34.323128 where: bonds (distance) C4'-P energy: -7.458 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -10.076 flat angles P-C4'-P energy: -4.063 tors. eta vs tors. theta energy: -3.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -50.128535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.128535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.128535 (E_RNA) where: Base-Base interactions energy: -19.367 where: short stacking energy: -19.367 Base-Backbone interact. energy: -0.000 local terms energy: -30.761259 where: bonds (distance) C4'-P energy: -8.041 bonds (distance) P-C4' energy: -5.085 flat angles C4'-P-C4' energy: -8.862 flat angles P-C4'-P energy: -2.650 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: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -56.647458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.647458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.647458 (E_RNA) where: Base-Base interactions energy: -30.016 where: short stacking energy: -16.205 Base-Backbone interact. energy: -0.494 local terms energy: -26.137769 where: bonds (distance) C4'-P energy: -6.088 bonds (distance) P-C4' energy: -8.104 flat angles C4'-P-C4' energy: -6.241 flat angles P-C4'-P energy: -4.389 tors. eta vs tors. theta energy: -1.316 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: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -103.322581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.322581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.322581 (E_RNA) where: Base-Base interactions energy: -60.737 where: short stacking energy: -34.159 Base-Backbone interact. energy: -0.238 local terms energy: -42.347923 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -10.917 flat angles C4'-P-C4' energy: -9.897 flat angles P-C4'-P energy: -5.869 tors. eta vs tors. theta energy: -5.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -95.835144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.835144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.835144 (E_RNA) where: Base-Base interactions energy: -55.568 where: short stacking energy: -26.646 Base-Backbone interact. energy: -0.450 local terms energy: -39.817543 where: bonds (distance) C4'-P energy: -10.061 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -8.438 flat angles P-C4'-P energy: -6.028 tors. eta vs tors. theta energy: -4.417 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: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -62.451108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.451108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.451108 (E_RNA) where: Base-Base interactions energy: -28.415 where: short stacking energy: -28.415 Base-Backbone interact. energy: -0.197 local terms energy: -33.838804 where: bonds (distance) C4'-P energy: -7.693 bonds (distance) P-C4' energy: -9.193 flat angles C4'-P-C4' energy: -6.123 flat angles P-C4'-P energy: -5.583 tors. eta vs tors. theta energy: -5.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -68.545741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.545741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.545741 (E_RNA) where: Base-Base interactions energy: -28.211 where: short stacking energy: -26.440 Base-Backbone interact. energy: -0.000 local terms energy: -40.334790 where: bonds (distance) C4'-P energy: -9.237 bonds (distance) P-C4' energy: -9.362 flat angles C4'-P-C4' energy: -6.762 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -6.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -100.138481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.138481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.138481 (E_RNA) where: Base-Base interactions energy: -65.168 where: short stacking energy: -34.486 Base-Backbone interact. energy: -0.039 local terms energy: -34.932134 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -8.690 flat angles C4'-P-C4' energy: -9.258 flat angles P-C4'-P energy: 0.427 tors. eta vs tors. theta energy: -7.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -70.074107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.074107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.074107 (E_RNA) where: Base-Base interactions energy: -44.417 where: short stacking energy: -15.996 Base-Backbone interact. energy: -0.002 local terms energy: -25.654968 where: bonds (distance) C4'-P energy: -5.134 bonds (distance) P-C4' energy: -6.974 flat angles C4'-P-C4' energy: -7.151 flat angles P-C4'-P energy: -1.373 tors. eta vs tors. theta energy: -5.022 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: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -58.755446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.755446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.755446 (E_RNA) where: Base-Base interactions energy: -25.236 where: short stacking energy: -22.656 Base-Backbone interact. energy: 0.325 local terms energy: -33.843735 where: bonds (distance) C4'-P energy: -9.325 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -8.182 flat angles P-C4'-P energy: -5.343 tors. eta vs tors. theta energy: -2.583 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: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -51.859486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.859486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.859486 (E_RNA) where: Base-Base interactions energy: -20.307 where: short stacking energy: -20.307 Base-Backbone interact. energy: -0.039 local terms energy: -31.514118 where: bonds (distance) C4'-P energy: -8.281 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -7.667 flat angles P-C4'-P energy: -4.087 tors. eta vs tors. theta energy: -2.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -58.858204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.858204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.858204 (E_RNA) where: Base-Base interactions energy: -20.454 where: short stacking energy: -17.471 Base-Backbone interact. energy: -0.043 local terms energy: -38.361043 where: bonds (distance) C4'-P energy: -9.466 bonds (distance) P-C4' energy: -9.774 flat angles C4'-P-C4' energy: -9.509 flat angles P-C4'-P energy: -5.685 tors. eta vs tors. theta energy: -3.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -51.461983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.461983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.461983 (E_RNA) where: Base-Base interactions energy: -19.774 where: short stacking energy: -16.851 Base-Backbone interact. energy: -0.128 local terms energy: -31.560037 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -10.143 flat angles C4'-P-C4' energy: -6.668 flat angles P-C4'-P energy: -0.528 tors. eta vs tors. theta energy: -3.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -108.388337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.388337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.388337 (E_RNA) where: Base-Base interactions energy: -65.169 where: short stacking energy: -34.645 Base-Backbone interact. energy: -0.005 local terms energy: -43.214658 where: bonds (distance) C4'-P energy: -8.873 bonds (distance) P-C4' energy: -9.907 flat angles C4'-P-C4' energy: -8.581 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -9.624 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: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -98.303160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.303160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.303160 (E_RNA) where: Base-Base interactions energy: -55.508 where: short stacking energy: -28.517 Base-Backbone interact. energy: -0.001 local terms energy: -42.793688 where: bonds (distance) C4'-P energy: -6.669 bonds (distance) P-C4' energy: -11.336 flat angles C4'-P-C4' energy: -10.437 flat angles P-C4'-P energy: -5.029 tors. eta vs tors. theta energy: -9.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -62.002176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.002176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.002176 (E_RNA) where: Base-Base interactions energy: -24.416 where: short stacking energy: -24.297 Base-Backbone interact. energy: -0.008 local terms energy: -37.578659 where: bonds (distance) C4'-P energy: -9.850 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -9.830 flat angles P-C4'-P energy: -3.883 tors. eta vs tors. theta energy: -6.295 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: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -72.364769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.364769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.364769 (E_RNA) where: Base-Base interactions energy: -36.663 where: short stacking energy: -28.503 Base-Backbone interact. energy: -0.000 local terms energy: -35.701248 where: bonds (distance) C4'-P energy: -8.012 bonds (distance) P-C4' energy: -8.304 flat angles C4'-P-C4' energy: -7.709 flat angles P-C4'-P energy: -5.357 tors. eta vs tors. theta energy: -6.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -102.900494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.900494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.900494 (E_RNA) where: Base-Base interactions energy: -59.562 where: short stacking energy: -29.298 Base-Backbone interact. energy: -0.001 local terms energy: -43.337479 where: bonds (distance) C4'-P energy: -10.293 bonds (distance) P-C4' energy: -10.115 flat angles C4'-P-C4' energy: -9.504 flat angles P-C4'-P energy: -5.801 tors. eta vs tors. theta energy: -7.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -65.807859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.807859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.807859 (E_RNA) where: Base-Base interactions energy: -33.653 where: short stacking energy: -26.422 Base-Backbone interact. energy: -0.171 local terms energy: -31.984216 where: bonds (distance) C4'-P energy: -9.528 bonds (distance) P-C4' energy: -5.698 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -3.519 tors. eta vs tors. theta energy: -5.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -57.848231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.848231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.848231 (E_RNA) where: Base-Base interactions energy: -24.795 where: short stacking energy: -13.984 Base-Backbone interact. energy: -0.152 local terms energy: -32.901265 where: bonds (distance) C4'-P energy: -10.417 bonds (distance) P-C4' energy: -10.588 flat angles C4'-P-C4' energy: -8.645 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: 3.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -47.391323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.391323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.391323 (E_RNA) where: Base-Base interactions energy: -13.391 where: short stacking energy: -13.391 Base-Backbone interact. energy: -0.196 local terms energy: -33.803793 where: bonds (distance) C4'-P energy: -9.246 bonds (distance) P-C4' energy: -9.150 flat angles C4'-P-C4' energy: -8.844 flat angles P-C4'-P energy: -4.513 tors. eta vs tors. theta energy: -2.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -57.656496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.656496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.656496 (E_RNA) where: Base-Base interactions energy: -24.529 where: short stacking energy: -19.068 Base-Backbone interact. energy: 0.515 local terms energy: -33.642005 where: bonds (distance) C4'-P energy: -5.864 bonds (distance) P-C4' energy: -9.778 flat angles C4'-P-C4' energy: -6.223 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -4.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -45.767358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.767358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.767358 (E_RNA) where: Base-Base interactions energy: -19.267 where: short stacking energy: -16.872 Base-Backbone interact. energy: -0.004 local terms energy: -26.496685 where: bonds (distance) C4'-P energy: -7.674 bonds (distance) P-C4' energy: -9.539 flat angles C4'-P-C4' energy: -6.174 flat angles P-C4'-P energy: -4.529 tors. eta vs tors. theta energy: 1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -103.531983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.531983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.531983 (E_RNA) where: Base-Base interactions energy: -65.373 where: short stacking energy: -34.392 Base-Backbone interact. energy: -0.010 local terms energy: -38.149663 where: bonds (distance) C4'-P energy: -8.269 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -6.630 flat angles P-C4'-P energy: -5.027 tors. eta vs tors. theta energy: -8.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -98.082512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.082512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.082512 (E_RNA) where: Base-Base interactions energy: -62.361 where: short stacking energy: -30.566 Base-Backbone interact. energy: 0.733 local terms energy: -36.454362 where: bonds (distance) C4'-P energy: -5.725 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -8.795 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -5.399 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: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -70.639002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.639002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.639002 (E_RNA) where: Base-Base interactions energy: -33.711 where: short stacking energy: -25.767 Base-Backbone interact. energy: -0.038 local terms energy: -36.889820 where: bonds (distance) C4'-P energy: -7.212 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -9.615 flat angles P-C4'-P energy: -4.281 tors. eta vs tors. theta energy: -4.658 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: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -87.562459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.562459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.562459 (E_RNA) where: Base-Base interactions energy: -53.685 where: short stacking energy: -25.400 Base-Backbone interact. energy: -0.007 local terms energy: -33.870950 where: bonds (distance) C4'-P energy: -8.832 bonds (distance) P-C4' energy: -9.151 flat angles C4'-P-C4' energy: -7.703 flat angles P-C4'-P energy: -3.668 tors. eta vs tors. theta energy: -4.518 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: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -74.548012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.548012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.548012 (E_RNA) where: Base-Base interactions energy: -36.992 where: short stacking energy: -36.504 Base-Backbone interact. energy: -0.020 local terms energy: -37.535876 where: bonds (distance) C4'-P energy: -8.588 bonds (distance) P-C4' energy: -8.309 flat angles C4'-P-C4' energy: -9.351 flat angles P-C4'-P energy: -3.010 tors. eta vs tors. theta energy: -8.279 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: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -50.619092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.619092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.619092 (E_RNA) where: Base-Base interactions energy: -21.156 where: short stacking energy: -11.921 Base-Backbone interact. energy: -0.130 local terms energy: -29.332282 where: bonds (distance) C4'-P energy: -8.687 bonds (distance) P-C4' energy: -8.982 flat angles C4'-P-C4' energy: -9.685 flat angles P-C4'-P energy: -5.645 tors. eta vs tors. theta energy: 3.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -53.430096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.430096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.430096 (E_RNA) where: Base-Base interactions energy: -17.145 where: short stacking energy: -16.830 Base-Backbone interact. energy: -0.008 local terms energy: -36.277194 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -8.329 flat angles C4'-P-C4' energy: -8.166 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -2.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -67.042715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.042715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.042715 (E_RNA) where: Base-Base interactions energy: -28.927 where: short stacking energy: -11.715 Base-Backbone interact. energy: -0.358 local terms energy: -37.758106 where: bonds (distance) C4'-P energy: -9.218 bonds (distance) P-C4' energy: -9.200 flat angles C4'-P-C4' energy: -8.707 flat angles P-C4'-P energy: -5.306 tors. eta vs tors. theta energy: -5.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -53.153184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.153184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.153184 (E_RNA) where: Base-Base interactions energy: -23.127 where: short stacking energy: -14.701 Base-Backbone interact. energy: -0.107 local terms energy: -29.919220 where: bonds (distance) C4'-P energy: -10.748 bonds (distance) P-C4' energy: -8.460 flat angles C4'-P-C4' energy: -8.226 flat angles P-C4'-P energy: -1.739 tors. eta vs tors. theta energy: -0.746 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: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -45.121502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.121502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.121502 (E_RNA) where: Base-Base interactions energy: -17.517 where: short stacking energy: -11.622 Base-Backbone interact. energy: -0.116 local terms energy: -27.488443 where: bonds (distance) C4'-P energy: -9.093 bonds (distance) P-C4' energy: -10.437 flat angles C4'-P-C4' energy: -5.617 flat angles P-C4'-P energy: -2.435 tors. eta vs tors. theta energy: 0.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -105.972042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.972042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.972042 (E_RNA) where: Base-Base interactions energy: -65.660 where: short stacking energy: -34.183 Base-Backbone interact. energy: -0.004 local terms energy: -40.307885 where: bonds (distance) C4'-P energy: -6.487 bonds (distance) P-C4' energy: -9.591 flat angles C4'-P-C4' energy: -7.645 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -8.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -102.256984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.256984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.256984 (E_RNA) where: Base-Base interactions energy: -57.060 where: short stacking energy: -30.588 Base-Backbone interact. energy: -0.019 local terms energy: -45.178393 where: bonds (distance) C4'-P energy: -8.811 bonds (distance) P-C4' energy: -9.175 flat angles C4'-P-C4' energy: -11.144 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -8.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -91.084754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.084754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.084754 (E_RNA) where: Base-Base interactions energy: -49.834 where: short stacking energy: -24.362 Base-Backbone interact. energy: -0.036 local terms energy: -41.214426 where: bonds (distance) C4'-P energy: -9.102 bonds (distance) P-C4' energy: -9.799 flat angles C4'-P-C4' energy: -8.806 flat angles P-C4'-P energy: -8.416 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: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -64.358666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.358666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.358666 (E_RNA) where: Base-Base interactions energy: -35.987 where: short stacking energy: -21.412 Base-Backbone interact. energy: -0.080 local terms energy: -28.291926 where: bonds (distance) C4'-P energy: -6.650 bonds (distance) P-C4' energy: -9.892 flat angles C4'-P-C4' energy: -7.625 flat angles P-C4'-P energy: -3.863 tors. eta vs tors. theta energy: -0.262 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: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -80.911371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.911371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.911371 (E_RNA) where: Base-Base interactions energy: -44.725 where: short stacking energy: -18.688 Base-Backbone interact. energy: -0.000 local terms energy: -36.185917 where: bonds (distance) C4'-P energy: -6.778 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -9.305 flat angles P-C4'-P energy: -3.105 tors. eta vs tors. theta energy: -6.318 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: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -81.956402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.956402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.956402 (E_RNA) where: Base-Base interactions energy: -48.703 where: short stacking energy: -17.941 Base-Backbone interact. energy: -0.106 local terms energy: -33.148003 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -9.721 flat angles C4'-P-C4' energy: -7.368 flat angles P-C4'-P energy: -5.631 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: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -60.137230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.137230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.137230 (E_RNA) where: Base-Base interactions energy: -25.586 where: short stacking energy: -12.313 Base-Backbone interact. energy: -0.205 local terms energy: -34.346405 where: bonds (distance) C4'-P energy: -8.356 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -8.857 flat angles P-C4'-P energy: -6.035 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: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -50.556623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.556623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.556623 (E_RNA) where: Base-Base interactions energy: -17.275 where: short stacking energy: -17.275 Base-Backbone interact. energy: -0.058 local terms energy: -33.223306 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -6.410 flat angles C4'-P-C4' energy: -9.291 flat angles P-C4'-P energy: -3.725 tors. eta vs tors. theta energy: -3.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -54.098667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.098667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.098667 (E_RNA) where: Base-Base interactions energy: -20.430 where: short stacking energy: -20.430 Base-Backbone interact. energy: 0.454 local terms energy: -34.122151 where: bonds (distance) C4'-P energy: -10.215 bonds (distance) P-C4' energy: -6.805 flat angles C4'-P-C4' energy: -9.016 flat angles P-C4'-P energy: -4.180 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: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -51.706196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.706196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.706196 (E_RNA) where: Base-Base interactions energy: -20.625 where: short stacking energy: -16.445 Base-Backbone interact. energy: -0.064 local terms energy: -31.017196 where: bonds (distance) C4'-P energy: -9.457 bonds (distance) P-C4' energy: -6.708 flat angles C4'-P-C4' energy: -5.709 flat angles P-C4'-P energy: -3.028 tors. eta vs tors. theta energy: -6.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -104.582492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.582492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.582492 (E_RNA) where: Base-Base interactions energy: -62.780 where: short stacking energy: -33.424 Base-Backbone interact. energy: -0.010 local terms energy: -41.792548 where: bonds (distance) C4'-P energy: -7.663 bonds (distance) P-C4' energy: -10.386 flat angles C4'-P-C4' energy: -8.647 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -9.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -100.588413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.588413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.588413 (E_RNA) where: Base-Base interactions energy: -59.226 where: short stacking energy: -28.153 Base-Backbone interact. energy: -0.015 local terms energy: -41.347884 where: bonds (distance) C4'-P energy: -8.819 bonds (distance) P-C4' energy: -7.601 flat angles C4'-P-C4' energy: -8.584 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -9.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -72.672952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.672952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.672952 (E_RNA) where: Base-Base interactions energy: -38.122 where: short stacking energy: -16.091 Base-Backbone interact. energy: -0.057 local terms energy: -34.494281 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -9.907 flat angles C4'-P-C4' energy: -6.494 flat angles P-C4'-P energy: -4.749 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: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -71.209244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.209244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.209244 (E_RNA) where: Base-Base interactions energy: -33.390 where: short stacking energy: -21.467 Base-Backbone interact. energy: -0.003 local terms energy: -37.816057 where: bonds (distance) C4'-P energy: -8.686 bonds (distance) P-C4' energy: -9.019 flat angles C4'-P-C4' energy: -9.612 flat angles P-C4'-P energy: -5.576 tors. eta vs tors. theta energy: -4.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -60.206252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.206252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.206252 (E_RNA) where: Base-Base interactions energy: -27.140 where: short stacking energy: -23.154 Base-Backbone interact. energy: -0.013 local terms energy: -33.052500 where: bonds (distance) C4'-P energy: -2.407 bonds (distance) P-C4' energy: -10.429 flat angles C4'-P-C4' energy: -9.372 flat angles P-C4'-P energy: -4.698 tors. eta vs tors. theta energy: -6.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -53.760577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.760577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.760577 (E_RNA) where: Base-Base interactions energy: -19.618 where: short stacking energy: -15.692 Base-Backbone interact. energy: -0.079 local terms energy: -34.063319 where: bonds (distance) C4'-P energy: -9.022 bonds (distance) P-C4' energy: -10.197 flat angles C4'-P-C4' energy: -6.447 flat angles P-C4'-P energy: -7.301 tors. eta vs tors. theta energy: -1.097 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: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -56.363621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.363621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.363621 (E_RNA) where: Base-Base interactions energy: -26.283 where: short stacking energy: -20.139 Base-Backbone interact. energy: -0.455 local terms energy: -29.625107 where: bonds (distance) C4'-P energy: -7.693 bonds (distance) P-C4' energy: -9.960 flat angles C4'-P-C4' energy: -5.916 flat angles P-C4'-P energy: -3.902 tors. eta vs tors. theta energy: -2.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -55.068360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.068360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.068360 (E_RNA) where: Base-Base interactions energy: -17.089 where: short stacking energy: -17.089 Base-Backbone interact. energy: -0.007 local terms energy: -37.971982 where: bonds (distance) C4'-P energy: -7.303 bonds (distance) P-C4' energy: -10.669 flat angles C4'-P-C4' energy: -10.813 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -1.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -45.528441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.528441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.528441 (E_RNA) where: Base-Base interactions energy: -25.320 where: short stacking energy: -12.789 Base-Backbone interact. energy: 0.391 local terms energy: -20.599327 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -8.062 flat angles C4'-P-C4' energy: -6.057 flat angles P-C4'-P energy: -1.185 tors. eta vs tors. theta energy: 4.341 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: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -51.920830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.920830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.920830 (E_RNA) where: Base-Base interactions energy: -17.135 where: short stacking energy: -9.444 Base-Backbone interact. energy: -0.443 local terms energy: -34.343239 where: bonds (distance) C4'-P energy: -9.258 bonds (distance) P-C4' energy: -10.134 flat angles C4'-P-C4' energy: -9.447 flat angles P-C4'-P energy: -6.597 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: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -107.262701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.262701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.262701 (E_RNA) where: Base-Base interactions energy: -63.399 where: short stacking energy: -31.272 Base-Backbone interact. energy: -0.405 local terms energy: -43.458362 where: bonds (distance) C4'-P energy: -9.229 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -8.881 flat angles P-C4'-P energy: -5.848 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: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -106.193588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.193588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.193588 (E_RNA) where: Base-Base interactions energy: -61.665 where: short stacking energy: -30.601 Base-Backbone interact. energy: -0.304 local terms energy: -44.224331 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -10.352 flat angles C4'-P-C4' energy: -9.927 flat angles P-C4'-P energy: -5.601 tors. eta vs tors. theta energy: -7.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -83.520144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.520144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.520144 (E_RNA) where: Base-Base interactions energy: -39.971 where: short stacking energy: -39.971 Base-Backbone interact. energy: -0.001 local terms energy: -43.547855 where: bonds (distance) C4'-P energy: -5.832 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -5.717 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -11.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -63.019839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.019839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.019839 (E_RNA) where: Base-Base interactions energy: -28.079 where: short stacking energy: -28.079 Base-Backbone interact. energy: -0.002 local terms energy: -34.939012 where: bonds (distance) C4'-P energy: -8.782 bonds (distance) P-C4' energy: -9.732 flat angles C4'-P-C4' energy: -10.898 flat angles P-C4'-P energy: -2.723 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: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -69.114746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.114746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.114746 (E_RNA) where: Base-Base interactions energy: -30.799 where: short stacking energy: -30.440 Base-Backbone interact. energy: -0.036 local terms energy: -38.279088 where: bonds (distance) C4'-P energy: -6.215 bonds (distance) P-C4' energy: -10.585 flat angles C4'-P-C4' energy: -10.290 flat angles P-C4'-P energy: -6.114 tors. eta vs tors. theta energy: -5.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -58.719658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.719658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.719658 (E_RNA) where: Base-Base interactions energy: -26.746 where: short stacking energy: -22.112 Base-Backbone interact. energy: -0.043 local terms energy: -31.930605 where: bonds (distance) C4'-P energy: -8.658 bonds (distance) P-C4' energy: -4.714 flat angles C4'-P-C4' energy: -9.223 flat angles P-C4'-P energy: -5.182 tors. eta vs tors. theta energy: -4.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -51.068499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.068499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.068499 (E_RNA) where: Base-Base interactions energy: -21.309 where: short stacking energy: -21.309 Base-Backbone interact. energy: -1.053 local terms energy: -28.706477 where: bonds (distance) C4'-P energy: -9.407 bonds (distance) P-C4' energy: -4.743 flat angles C4'-P-C4' energy: -8.240 flat angles P-C4'-P energy: 0.378 tors. eta vs tors. theta energy: -6.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -70.479992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.479992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.479992 (E_RNA) where: Base-Base interactions energy: -37.575 where: short stacking energy: -21.178 Base-Backbone interact. energy: -0.285 local terms energy: -32.619734 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -7.414 flat angles C4'-P-C4' energy: -8.415 flat angles P-C4'-P energy: -1.536 tors. eta vs tors. theta energy: -6.134 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: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -55.085275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.085275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.085275 (E_RNA) where: Base-Base interactions energy: -21.457 where: short stacking energy: -19.965 Base-Backbone interact. energy: 0.985 local terms energy: -34.613180 where: bonds (distance) C4'-P energy: -6.911 bonds (distance) P-C4' energy: -9.573 flat angles C4'-P-C4' energy: -8.918 flat angles P-C4'-P energy: -5.922 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: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -46.975866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.975866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.975866 (E_RNA) where: Base-Base interactions energy: -23.394 where: short stacking energy: -9.351 Base-Backbone interact. energy: -1.269 local terms energy: -22.313145 where: bonds (distance) C4'-P energy: -2.116 bonds (distance) P-C4' energy: -6.540 flat angles C4'-P-C4' energy: -9.205 flat angles P-C4'-P energy: -3.635 tors. eta vs tors. theta energy: -0.816 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: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -101.950747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.950747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.950747 (E_RNA) where: Base-Base interactions energy: -57.482 where: short stacking energy: -30.443 Base-Backbone interact. energy: -0.092 local terms energy: -44.377289 where: bonds (distance) C4'-P energy: -9.547 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -10.461 flat angles P-C4'-P energy: -5.131 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: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -104.014388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.014388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.014388 (E_RNA) where: Base-Base interactions energy: -64.629 where: short stacking energy: -36.941 Base-Backbone interact. energy: -0.007 local terms energy: -39.378058 where: bonds (distance) C4'-P energy: -9.966 bonds (distance) P-C4' energy: -7.106 flat angles C4'-P-C4' energy: -8.757 flat angles P-C4'-P energy: -4.857 tors. eta vs tors. theta energy: -8.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -91.609767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.609767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.609767 (E_RNA) where: Base-Base interactions energy: -54.406 where: short stacking energy: -27.333 Base-Backbone interact. energy: -0.018 local terms energy: -37.185894 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -9.101 flat angles C4'-P-C4' energy: -7.080 flat angles P-C4'-P energy: -1.639 tors. eta vs tors. theta energy: -9.160 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: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -61.863988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.863988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.863988 (E_RNA) where: Base-Base interactions energy: -31.339 where: short stacking energy: -24.629 Base-Backbone interact. energy: -0.044 local terms energy: -30.480438 where: bonds (distance) C4'-P energy: -8.420 bonds (distance) P-C4' energy: -8.733 flat angles C4'-P-C4' energy: -7.744 flat angles P-C4'-P energy: -0.993 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: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -60.597758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.597758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.597758 (E_RNA) where: Base-Base interactions energy: -26.821 where: short stacking energy: -24.205 Base-Backbone interact. energy: -0.018 local terms energy: -33.758504 where: bonds (distance) C4'-P energy: -7.681 bonds (distance) P-C4' energy: -6.284 flat angles C4'-P-C4' energy: -7.576 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -5.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -65.206923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.206923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.206923 (E_RNA) where: Base-Base interactions energy: -26.605 where: short stacking energy: -22.054 Base-Backbone interact. energy: -1.118 local terms energy: -37.484604 where: bonds (distance) C4'-P energy: -7.300 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -7.907 flat angles P-C4'-P energy: -5.537 tors. eta vs tors. theta energy: -5.606 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: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -53.940708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.940708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.940708 (E_RNA) where: Base-Base interactions energy: -21.931 where: short stacking energy: -21.931 Base-Backbone interact. energy: -0.004 local terms energy: -32.005612 where: bonds (distance) C4'-P energy: -7.204 bonds (distance) P-C4' energy: -5.209 flat angles C4'-P-C4' energy: -8.743 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -4.655 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: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -57.064495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.064495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.064495 (E_RNA) where: Base-Base interactions energy: -25.940 where: short stacking energy: -25.940 Base-Backbone interact. energy: -0.001 local terms energy: -31.123748 where: bonds (distance) C4'-P energy: -8.417 bonds (distance) P-C4' energy: -7.530 flat angles C4'-P-C4' energy: -4.913 flat angles P-C4'-P energy: -1.903 tors. eta vs tors. theta energy: -8.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -54.049086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.049086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.049086 (E_RNA) where: Base-Base interactions energy: -16.830 where: short stacking energy: -16.830 Base-Backbone interact. energy: -0.157 local terms energy: -37.061712 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -10.454 flat angles C4'-P-C4' energy: -6.314 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: -4.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -51.775934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.775934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.775934 (E_RNA) where: Base-Base interactions energy: -22.133 where: short stacking energy: -22.133 Base-Backbone interact. energy: -0.004 local terms energy: -29.639243 where: bonds (distance) C4'-P energy: -6.679 bonds (distance) P-C4' energy: -7.456 flat angles C4'-P-C4' energy: -6.323 flat angles P-C4'-P energy: -3.913 tors. eta vs tors. theta energy: -5.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -93.220108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.220108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.220108 (E_RNA) where: Base-Base interactions energy: -52.379 where: short stacking energy: -32.417 Base-Backbone interact. energy: 0.882 local terms energy: -41.722534 where: bonds (distance) C4'-P energy: -8.952 bonds (distance) P-C4' energy: -8.485 flat angles C4'-P-C4' energy: -10.483 flat angles P-C4'-P energy: -6.680 tors. eta vs tors. theta energy: -7.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -97.598987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.598987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.598987 (E_RNA) where: Base-Base interactions energy: -58.653 where: short stacking energy: -27.090 Base-Backbone interact. energy: -0.076 local terms energy: -38.869568 where: bonds (distance) C4'-P energy: -10.401 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -8.569 flat angles P-C4'-P energy: -3.052 tors. eta vs tors. theta energy: -7.112 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: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -104.343466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.343466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.343466 (E_RNA) where: Base-Base interactions energy: -69.674 where: short stacking energy: -25.758 Base-Backbone interact. energy: -0.215 local terms energy: -34.454025 where: bonds (distance) C4'-P energy: -7.281 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -8.040 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -1.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -99.616517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.616517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.616517 (E_RNA) where: Base-Base interactions energy: -65.120 where: short stacking energy: -25.669 Base-Backbone interact. energy: -0.531 local terms energy: -33.966218 where: bonds (distance) C4'-P energy: -2.373 bonds (distance) P-C4' energy: -9.771 flat angles C4'-P-C4' energy: -8.882 flat angles P-C4'-P energy: -6.483 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: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -90.184750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.184750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.184750 (E_RNA) where: Base-Base interactions energy: -50.775 where: short stacking energy: -26.761 Base-Backbone interact. energy: -1.059 local terms energy: -38.350967 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -8.706 flat angles C4'-P-C4' energy: -8.633 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: -7.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -59.035102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.035102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.035102 (E_RNA) where: Base-Base interactions energy: -25.324 where: short stacking energy: -23.640 Base-Backbone interact. energy: -0.004 local terms energy: -33.706951 where: bonds (distance) C4'-P energy: -8.418 bonds (distance) P-C4' energy: -6.999 flat angles C4'-P-C4' energy: -9.666 flat angles P-C4'-P energy: -4.511 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: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -69.945865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.945865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.945865 (E_RNA) where: Base-Base interactions energy: -37.475 where: short stacking energy: -25.144 Base-Backbone interact. energy: -0.006 local terms energy: -32.464812 where: bonds (distance) C4'-P energy: -7.084 bonds (distance) P-C4' energy: -9.689 flat angles C4'-P-C4' energy: -6.555 flat angles P-C4'-P energy: -4.787 tors. eta vs tors. theta energy: -4.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -54.144427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.144427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.144427 (E_RNA) where: Base-Base interactions energy: -23.860 where: short stacking energy: -23.860 Base-Backbone interact. energy: -0.006 local terms energy: -30.278290 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -5.252 flat angles C4'-P-C4' energy: -6.957 flat angles P-C4'-P energy: -6.491 tors. eta vs tors. theta energy: -2.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -58.703041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.703041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.703041 (E_RNA) where: Base-Base interactions energy: -29.435 where: short stacking energy: -25.681 Base-Backbone interact. energy: -0.020 local terms energy: -29.248524 where: bonds (distance) C4'-P energy: -3.905 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -5.142 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: -2.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -50.011257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.011257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.011257 (E_RNA) where: Base-Base interactions energy: -18.392 where: short stacking energy: -17.477 Base-Backbone interact. energy: -0.053 local terms energy: -31.566154 where: bonds (distance) C4'-P energy: -5.731 bonds (distance) P-C4' energy: -10.147 flat angles C4'-P-C4' energy: -7.995 flat angles P-C4'-P energy: -5.174 tors. eta vs tors. theta energy: -2.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -93.376518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.376518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.376518 (E_RNA) where: Base-Base interactions energy: -54.002 where: short stacking energy: -28.420 Base-Backbone interact. energy: -0.041 local terms energy: -39.333393 where: bonds (distance) C4'-P energy: -8.622 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -7.070 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -6.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -104.296054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.296054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.296054 (E_RNA) where: Base-Base interactions energy: -67.461 where: short stacking energy: -30.140 Base-Backbone interact. energy: -0.207 local terms energy: -36.628124 where: bonds (distance) C4'-P energy: -9.196 bonds (distance) P-C4' energy: -10.662 flat angles C4'-P-C4' energy: -7.068 flat angles P-C4'-P energy: -6.711 tors. eta vs tors. theta energy: -2.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -98.413367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.413367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.413367 (E_RNA) where: Base-Base interactions energy: -58.000 where: short stacking energy: -27.728 Base-Backbone interact. energy: -0.909 local terms energy: -39.504813 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -9.460 flat angles C4'-P-C4' energy: -7.776 flat angles P-C4'-P energy: -5.002 tors. eta vs tors. theta energy: -8.253 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: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -77.787835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.787835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.787835 (E_RNA) where: Base-Base interactions energy: -40.606 where: short stacking energy: -21.342 Base-Backbone interact. energy: -0.087 local terms energy: -37.094870 where: bonds (distance) C4'-P energy: -9.466 bonds (distance) P-C4' energy: -10.649 flat angles C4'-P-C4' energy: -9.370 flat angles P-C4'-P energy: -4.941 tors. eta vs tors. theta energy: -2.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -67.965092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.965092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.965092 (E_RNA) where: Base-Base interactions energy: -36.374 where: short stacking energy: -25.668 Base-Backbone interact. energy: -0.189 local terms energy: -31.402342 where: bonds (distance) C4'-P energy: -3.193 bonds (distance) P-C4' energy: -9.799 flat angles C4'-P-C4' energy: -8.099 flat angles P-C4'-P energy: -5.560 tors. eta vs tors. theta energy: -4.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -59.309763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.309763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.309763 (E_RNA) where: Base-Base interactions energy: -31.117 where: short stacking energy: -22.442 Base-Backbone interact. energy: -0.105 local terms energy: -28.087130 where: bonds (distance) C4'-P energy: -5.826 bonds (distance) P-C4' energy: -8.904 flat angles C4'-P-C4' energy: -4.162 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -2.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -60.600774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.600774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.600774 (E_RNA) where: Base-Base interactions energy: -21.669 where: short stacking energy: -21.669 Base-Backbone interact. energy: -0.003 local terms energy: -38.929036 where: bonds (distance) C4'-P energy: -6.928 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -9.210 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: -5.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -65.768581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.768581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.768581 (E_RNA) where: Base-Base interactions energy: -33.211 where: short stacking energy: -16.770 Base-Backbone interact. energy: -0.145 local terms energy: -32.412239 where: bonds (distance) C4'-P energy: -8.079 bonds (distance) P-C4' energy: -10.116 flat angles C4'-P-C4' energy: -7.383 flat angles P-C4'-P energy: -3.426 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: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -47.754007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.754007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.754007 (E_RNA) where: Base-Base interactions energy: -14.640 where: short stacking energy: -12.673 Base-Backbone interact. energy: -0.177 local terms energy: -32.936958 where: bonds (distance) C4'-P energy: -8.037 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -9.538 flat angles P-C4'-P energy: -5.481 tors. eta vs tors. theta energy: -0.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -51.118335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.118335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.118335 (E_RNA) where: Base-Base interactions energy: -23.156 where: short stacking energy: -13.018 Base-Backbone interact. energy: -0.805 local terms energy: -27.157993 where: bonds (distance) C4'-P energy: -8.997 bonds (distance) P-C4' energy: -6.241 flat angles C4'-P-C4' energy: -7.254 flat angles P-C4'-P energy: -2.718 tors. eta vs tors. theta energy: -1.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -95.898659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.898659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.898659 (E_RNA) where: Base-Base interactions energy: -59.782 where: short stacking energy: -32.301 Base-Backbone interact. energy: -0.117 local terms energy: -35.999241 where: bonds (distance) C4'-P energy: -8.191 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -7.290 flat angles P-C4'-P energy: -6.204 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: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -86.303316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.303316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.303316 (E_RNA) where: Base-Base interactions energy: -52.704 where: short stacking energy: -24.783 Base-Backbone interact. energy: -0.392 local terms energy: -33.207688 where: bonds (distance) C4'-P energy: -8.309 bonds (distance) P-C4' energy: -6.064 flat angles C4'-P-C4' energy: -8.641 flat angles P-C4'-P energy: -6.138 tors. eta vs tors. theta energy: -4.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -105.013350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.013350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.013350 (E_RNA) where: Base-Base interactions energy: -61.416 where: short stacking energy: -30.843 Base-Backbone interact. energy: -0.000 local terms energy: -43.597649 where: bonds (distance) C4'-P energy: -8.338 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -10.050 flat angles P-C4'-P energy: -2.679 tors. eta vs tors. theta energy: -11.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -102.032466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.032466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.032466 (E_RNA) where: Base-Base interactions energy: -58.564 where: short stacking energy: -31.934 Base-Backbone interact. energy: -0.138 local terms energy: -43.330131 where: bonds (distance) C4'-P energy: -8.100 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -8.482 flat angles P-C4'-P energy: -3.916 tors. eta vs tors. theta energy: -11.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -66.296433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.296433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.296433 (E_RNA) where: Base-Base interactions energy: -32.218 where: short stacking energy: -16.603 Base-Backbone interact. energy: -0.085 local terms energy: -33.993764 where: bonds (distance) C4'-P energy: -7.664 bonds (distance) P-C4' energy: -7.019 flat angles C4'-P-C4' energy: -10.670 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -0.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -70.098328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.098328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.098328 (E_RNA) where: Base-Base interactions energy: -30.966 where: short stacking energy: -21.094 Base-Backbone interact. energy: -0.108 local terms energy: -39.023799 where: bonds (distance) C4'-P energy: -8.392 bonds (distance) P-C4' energy: -9.377 flat angles C4'-P-C4' energy: -10.123 flat angles P-C4'-P energy: -5.054 tors. eta vs tors. theta energy: -6.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -48.580521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.580521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.580521 (E_RNA) where: Base-Base interactions energy: -16.779 where: short stacking energy: -16.492 Base-Backbone interact. energy: -0.019 local terms energy: -31.782251 where: bonds (distance) C4'-P energy: -9.208 bonds (distance) P-C4' energy: -7.315 flat angles C4'-P-C4' energy: -7.649 flat angles P-C4'-P energy: -3.005 tors. eta vs tors. theta energy: -4.606 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: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -58.765136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.765136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.765136 (E_RNA) where: Base-Base interactions energy: -28.870 where: short stacking energy: -15.846 Base-Backbone interact. energy: 0.324 local terms energy: -30.219930 where: bonds (distance) C4'-P energy: -6.960 bonds (distance) P-C4' energy: -8.327 flat angles C4'-P-C4' energy: -6.797 flat angles P-C4'-P energy: -5.996 tors. eta vs tors. theta energy: -2.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -55.823391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.823391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.823391 (E_RNA) where: Base-Base interactions energy: -28.273 where: short stacking energy: -13.561 Base-Backbone interact. energy: -0.126 local terms energy: -27.424316 where: bonds (distance) C4'-P energy: -6.837 bonds (distance) P-C4' energy: -8.683 flat angles C4'-P-C4' energy: -7.750 flat angles P-C4'-P energy: -2.758 tors. eta vs tors. theta energy: -1.397 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: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -54.620998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.620998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.620998 (E_RNA) where: Base-Base interactions energy: -20.446 where: short stacking energy: -20.446 Base-Backbone interact. energy: -0.013 local terms energy: -34.161976 where: bonds (distance) C4'-P energy: -6.537 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -8.464 flat angles P-C4'-P energy: -6.299 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: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -101.839953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.839953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.839953 (E_RNA) where: Base-Base interactions energy: -61.950 where: short stacking energy: -33.420 Base-Backbone interact. energy: -0.001 local terms energy: -39.889374 where: bonds (distance) C4'-P energy: -6.973 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -10.030 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -5.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -107.293443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.293443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.293443 (E_RNA) where: Base-Base interactions energy: -65.431 where: short stacking energy: -32.832 Base-Backbone interact. energy: -0.000 local terms energy: -41.861894 where: bonds (distance) C4'-P energy: -7.404 bonds (distance) P-C4' energy: -9.855 flat angles C4'-P-C4' energy: -7.737 flat angles P-C4'-P energy: -5.150 tors. eta vs tors. theta energy: -11.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -85.577690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.577690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.577690 (E_RNA) where: Base-Base interactions energy: -53.642 where: short stacking energy: -21.951 Base-Backbone interact. energy: -0.127 local terms energy: -31.809063 where: bonds (distance) C4'-P energy: -7.085 bonds (distance) P-C4' energy: -9.250 flat angles C4'-P-C4' energy: -7.105 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: -2.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -76.221980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.221980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.221980 (E_RNA) where: Base-Base interactions energy: -34.588 where: short stacking energy: -29.031 Base-Backbone interact. energy: -0.087 local terms energy: -41.546953 where: bonds (distance) C4'-P energy: -6.919 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -9.799 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -6.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -64.992166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.992166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.992166 (E_RNA) where: Base-Base interactions energy: -24.769 where: short stacking energy: -22.558 Base-Backbone interact. energy: -0.003 local terms energy: -40.219895 where: bonds (distance) C4'-P energy: -6.927 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -7.754 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -6.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -62.477432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.477432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.477432 (E_RNA) where: Base-Base interactions energy: -32.268 where: short stacking energy: -14.586 Base-Backbone interact. energy: -0.020 local terms energy: -30.189380 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -10.644 flat angles C4'-P-C4' energy: -8.264 flat angles P-C4'-P energy: -2.215 tors. eta vs tors. theta energy: 0.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -52.472306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.472306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.472306 (E_RNA) where: Base-Base interactions energy: -17.584 where: short stacking energy: -11.856 Base-Backbone interact. energy: 0.214 local terms energy: -35.101891 where: bonds (distance) C4'-P energy: -8.736 bonds (distance) P-C4' energy: -9.904 flat angles C4'-P-C4' energy: -7.660 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: -1.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -66.421850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.421850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.421850 (E_RNA) where: Base-Base interactions energy: -34.229 where: short stacking energy: -14.044 Base-Backbone interact. energy: -0.002 local terms energy: -32.190961 where: bonds (distance) C4'-P energy: -7.160 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -7.776 flat angles P-C4'-P energy: -3.242 tors. eta vs tors. theta energy: -3.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -54.621872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.621872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.621872 (E_RNA) where: Base-Base interactions energy: -21.915 where: short stacking energy: -16.704 Base-Backbone interact. energy: -0.007 local terms energy: -32.699533 where: bonds (distance) C4'-P energy: -7.180 bonds (distance) P-C4' energy: -8.607 flat angles C4'-P-C4' energy: -6.321 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: -3.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -52.251658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.251658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.251658 (E_RNA) where: Base-Base interactions energy: -23.906 where: short stacking energy: -22.636 Base-Backbone interact. energy: -0.078 local terms energy: -28.266729 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -7.607 flat angles C4'-P-C4' energy: -3.856 flat angles P-C4'-P energy: -2.591 tors. eta vs tors. theta energy: -5.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -110.407491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.407491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.407491 (E_RNA) where: Base-Base interactions energy: -67.508 where: short stacking energy: -34.559 Base-Backbone interact. energy: -0.007 local terms energy: -42.892377 where: bonds (distance) C4'-P energy: -8.090 bonds (distance) P-C4' energy: -8.128 flat angles C4'-P-C4' energy: -10.633 flat angles P-C4'-P energy: -5.674 tors. eta vs tors. theta energy: -10.367 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: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -99.851468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.851468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.851468 (E_RNA) where: Base-Base interactions energy: -66.784 where: short stacking energy: -26.699 Base-Backbone interact. energy: -0.465 local terms energy: -32.602009 where: bonds (distance) C4'-P energy: -8.492 bonds (distance) P-C4' energy: -8.964 flat angles C4'-P-C4' energy: -3.548 flat angles P-C4'-P energy: -4.125 tors. eta vs tors. theta energy: -7.473 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: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -100.324175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.324175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.324175 (E_RNA) where: Base-Base interactions energy: -58.142 where: short stacking energy: -29.274 Base-Backbone interact. energy: -0.054 local terms energy: -42.128577 where: bonds (distance) C4'-P energy: -8.803 bonds (distance) P-C4' energy: -9.270 flat angles C4'-P-C4' energy: -6.695 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -9.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -75.865778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.865778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.865778 (E_RNA) where: Base-Base interactions energy: -45.179 where: short stacking energy: -24.109 Base-Backbone interact. energy: -0.179 local terms energy: -30.507905 where: bonds (distance) C4'-P energy: -8.501 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -4.838 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -2.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -71.789493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.789493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.789493 (E_RNA) where: Base-Base interactions energy: -30.119 where: short stacking energy: -29.301 Base-Backbone interact. energy: -0.001 local terms energy: -41.669272 where: bonds (distance) C4'-P energy: -9.797 bonds (distance) P-C4' energy: -7.773 flat angles C4'-P-C4' energy: -8.337 flat angles P-C4'-P energy: -5.507 tors. eta vs tors. theta energy: -10.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -67.224732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.224732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.224732 (E_RNA) where: Base-Base interactions energy: -30.488 where: short stacking energy: -26.664 Base-Backbone interact. energy: -0.001 local terms energy: -36.736552 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -9.315 flat angles C4'-P-C4' energy: -6.096 flat angles P-C4'-P energy: -4.770 tors. eta vs tors. theta energy: -6.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -57.633903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.633903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.633903 (E_RNA) where: Base-Base interactions energy: -23.514 where: short stacking energy: -22.803 Base-Backbone interact. energy: -0.212 local terms energy: -33.908477 where: bonds (distance) C4'-P energy: -9.506 bonds (distance) P-C4' energy: -7.048 flat angles C4'-P-C4' energy: -8.830 flat angles P-C4'-P energy: -5.181 tors. eta vs tors. theta energy: -3.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -49.063972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.063972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.063972 (E_RNA) where: Base-Base interactions energy: -18.355 where: short stacking energy: -15.171 Base-Backbone interact. energy: -0.151 local terms energy: -30.558630 where: bonds (distance) C4'-P energy: -9.234 bonds (distance) P-C4' energy: -5.489 flat angles C4'-P-C4' energy: -8.968 flat angles P-C4'-P energy: -5.218 tors. eta vs tors. theta energy: -1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -56.969228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.969228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.969228 (E_RNA) where: Base-Base interactions energy: -27.387 where: short stacking energy: -23.675 Base-Backbone interact. energy: -0.120 local terms energy: -29.462347 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -5.738 flat angles C4'-P-C4' energy: -5.953 flat angles P-C4'-P energy: -3.821 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -48.036877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.036877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.036877 (E_RNA) where: Base-Base interactions energy: -13.536 where: short stacking energy: -13.536 Base-Backbone interact. energy: -0.690 local terms energy: -33.810380 where: bonds (distance) C4'-P energy: -6.654 bonds (distance) P-C4' energy: -9.460 flat angles C4'-P-C4' energy: -6.261 flat angles P-C4'-P energy: -5.450 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: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -104.897638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.897638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.897638 (E_RNA) where: Base-Base interactions energy: -65.162 where: short stacking energy: -32.049 Base-Backbone interact. energy: -0.551 local terms energy: -39.184941 where: bonds (distance) C4'-P energy: -7.776 bonds (distance) P-C4' energy: -11.141 flat angles C4'-P-C4' energy: -9.831 flat angles P-C4'-P energy: -2.948 tors. eta vs tors. theta energy: -7.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -98.665535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.665535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.665535 (E_RNA) where: Base-Base interactions energy: -57.562 where: short stacking energy: -28.768 Base-Backbone interact. energy: -0.019 local terms energy: -41.085418 where: bonds (distance) C4'-P energy: -9.994 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -10.181 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -1.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -95.210460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.210460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.210460 (E_RNA) where: Base-Base interactions energy: -56.935 where: short stacking energy: -30.525 Base-Backbone interact. energy: -0.014 local terms energy: -38.261076 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -9.708 flat angles C4'-P-C4' energy: -8.313 flat angles P-C4'-P energy: -5.153 tors. eta vs tors. theta energy: -5.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -68.070245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.070245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.070245 (E_RNA) where: Base-Base interactions energy: -29.361 where: short stacking energy: -28.231 Base-Backbone interact. energy: -0.019 local terms energy: -38.690450 where: bonds (distance) C4'-P energy: -8.099 bonds (distance) P-C4' energy: -6.784 flat angles C4'-P-C4' energy: -8.019 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -7.388 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: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -61.692866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.692866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.692866 (E_RNA) where: Base-Base interactions energy: -27.691 where: short stacking energy: -13.874 Base-Backbone interact. energy: -0.100 local terms energy: -33.901800 where: bonds (distance) C4'-P energy: -7.317 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -10.158 flat angles P-C4'-P energy: -3.312 tors. eta vs tors. theta energy: -2.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -58.475941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.475941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.475941 (E_RNA) where: Base-Base interactions energy: -25.463 where: short stacking energy: -24.433 Base-Backbone interact. energy: -0.571 local terms energy: -32.442035 where: bonds (distance) C4'-P energy: -5.871 bonds (distance) P-C4' energy: -8.820 flat angles C4'-P-C4' energy: -8.612 flat angles P-C4'-P energy: -5.317 tors. eta vs tors. theta energy: -3.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -60.924866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.924866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.924866 (E_RNA) where: Base-Base interactions energy: -26.719 where: short stacking energy: -20.830 Base-Backbone interact. energy: -1.360 local terms energy: -32.845363 where: bonds (distance) C4'-P energy: -7.742 bonds (distance) P-C4' energy: -6.521 flat angles C4'-P-C4' energy: -7.697 flat angles P-C4'-P energy: -6.036 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: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -56.294126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.294126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.294126 (E_RNA) where: Base-Base interactions energy: -26.346 where: short stacking energy: -20.897 Base-Backbone interact. energy: -0.000 local terms energy: -29.947799 where: bonds (distance) C4'-P energy: -6.696 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -9.108 flat angles P-C4'-P energy: -1.883 tors. eta vs tors. theta energy: -1.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -53.583913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.583913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.583913 (E_RNA) where: Base-Base interactions energy: -22.087 where: short stacking energy: -13.904 Base-Backbone interact. energy: -0.014 local terms energy: -31.482570 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -7.052 flat angles C4'-P-C4' energy: -5.870 flat angles P-C4'-P energy: -6.547 tors. eta vs tors. theta energy: -2.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -47.626780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.626780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.626780 (E_RNA) where: Base-Base interactions energy: -14.480 where: short stacking energy: -14.480 Base-Backbone interact. energy: -0.196 local terms energy: -32.950338 where: bonds (distance) C4'-P energy: -8.699 bonds (distance) P-C4' energy: -8.073 flat angles C4'-P-C4' energy: -9.056 flat angles P-C4'-P energy: -4.098 tors. eta vs tors. theta energy: -3.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -105.961404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.961404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.961404 (E_RNA) where: Base-Base interactions energy: -63.578 where: short stacking energy: -33.133 Base-Backbone interact. energy: -0.006 local terms energy: -42.376839 where: bonds (distance) C4'-P energy: -7.656 bonds (distance) P-C4' energy: -10.091 flat angles C4'-P-C4' energy: -9.208 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -7.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -104.543946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.543946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.543946 (E_RNA) where: Base-Base interactions energy: -70.378 where: short stacking energy: -25.440 Base-Backbone interact. energy: -0.002 local terms energy: -34.163851 where: bonds (distance) C4'-P energy: -8.679 bonds (distance) P-C4' energy: -10.197 flat angles C4'-P-C4' energy: -8.341 flat angles P-C4'-P energy: -6.454 tors. eta vs tors. theta energy: -0.493 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: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -96.781783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.781783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.781783 (E_RNA) where: Base-Base interactions energy: -58.822 where: short stacking energy: -30.671 Base-Backbone interact. energy: 0.062 local terms energy: -38.021759 where: bonds (distance) C4'-P energy: -9.399 bonds (distance) P-C4' energy: -9.668 flat angles C4'-P-C4' energy: -9.132 flat angles P-C4'-P energy: -3.918 tors. eta vs tors. theta energy: -5.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -59.769771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.769771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.769771 (E_RNA) where: Base-Base interactions energy: -25.853 where: short stacking energy: -17.311 Base-Backbone interact. energy: -0.601 local terms energy: -33.315994 where: bonds (distance) C4'-P energy: -5.951 bonds (distance) P-C4' energy: -9.624 flat angles C4'-P-C4' energy: -10.807 flat angles P-C4'-P energy: -4.401 tors. eta vs tors. theta energy: -2.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -64.537595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.537595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.537595 (E_RNA) where: Base-Base interactions energy: -28.339 where: short stacking energy: -27.534 Base-Backbone interact. energy: -0.000 local terms energy: -36.198219 where: bonds (distance) C4'-P energy: -7.780 bonds (distance) P-C4' energy: -8.457 flat angles C4'-P-C4' energy: -8.360 flat angles P-C4'-P energy: -5.180 tors. eta vs tors. theta energy: -6.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -62.155903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.155903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.155903 (E_RNA) where: Base-Base interactions energy: -25.877 where: short stacking energy: -25.877 Base-Backbone interact. energy: -0.098 local terms energy: -36.180842 where: bonds (distance) C4'-P energy: -7.097 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -10.135 flat angles P-C4'-P energy: -4.740 tors. eta vs tors. theta energy: -6.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -59.893738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.893738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.893738 (E_RNA) where: Base-Base interactions energy: -23.739 where: short stacking energy: -18.604 Base-Backbone interact. energy: -0.065 local terms energy: -36.089439 where: bonds (distance) C4'-P energy: -8.942 bonds (distance) P-C4' energy: -10.582 flat angles C4'-P-C4' energy: -7.404 flat angles P-C4'-P energy: -4.777 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: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -44.181676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.181676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.181676 (E_RNA) where: Base-Base interactions energy: -13.769 where: short stacking energy: -13.769 Base-Backbone interact. energy: -0.063 local terms energy: -30.349841 where: bonds (distance) C4'-P energy: -5.044 bonds (distance) P-C4' energy: -9.922 flat angles C4'-P-C4' energy: -9.827 flat angles P-C4'-P energy: -2.825 tors. eta vs tors. theta energy: -2.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -58.992231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.992231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.992231 (E_RNA) where: Base-Base interactions energy: -27.338 where: short stacking energy: -19.586 Base-Backbone interact. energy: -0.300 local terms energy: -31.354150 where: bonds (distance) C4'-P energy: -8.037 bonds (distance) P-C4' energy: -7.343 flat angles C4'-P-C4' energy: -7.894 flat angles P-C4'-P energy: -3.845 tors. eta vs tors. theta energy: -4.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -46.871499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.871499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.871499 (E_RNA) where: Base-Base interactions energy: -14.566 where: short stacking energy: -9.744 Base-Backbone interact. energy: -0.665 local terms energy: -31.640268 where: bonds (distance) C4'-P energy: -8.402 bonds (distance) P-C4' energy: -9.538 flat angles C4'-P-C4' energy: -4.090 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -2.972 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: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -100.993403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.993403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.993403 (E_RNA) where: Base-Base interactions energy: -56.841 where: short stacking energy: -26.542 Base-Backbone interact. energy: -0.123 local terms energy: -44.029867 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -11.085 flat angles C4'-P-C4' energy: -10.880 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -4.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -105.812577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.812577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.812577 (E_RNA) where: Base-Base interactions energy: -65.363 where: short stacking energy: -35.096 Base-Backbone interact. energy: -0.188 local terms energy: -40.262307 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -8.772 flat angles C4'-P-C4' energy: -7.064 flat angles P-C4'-P energy: -5.718 tors. eta vs tors. theta energy: -9.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -96.560465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.560465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.560465 (E_RNA) where: Base-Base interactions energy: -54.253 where: short stacking energy: -27.920 Base-Backbone interact. energy: -0.016 local terms energy: -42.291705 where: bonds (distance) C4'-P energy: -10.624 bonds (distance) P-C4' energy: -9.717 flat angles C4'-P-C4' energy: -5.597 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: -9.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -63.752658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.752658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.752658 (E_RNA) where: Base-Base interactions energy: -26.755 where: short stacking energy: -26.755 Base-Backbone interact. energy: -0.007 local terms energy: -36.990970 where: bonds (distance) C4'-P energy: -9.042 bonds (distance) P-C4' energy: -9.678 flat angles C4'-P-C4' energy: -8.011 flat angles P-C4'-P energy: -6.965 tors. eta vs tors. theta energy: -3.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -61.883583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.883583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.883583 (E_RNA) where: Base-Base interactions energy: -24.616 where: short stacking energy: -24.616 Base-Backbone interact. energy: -0.088 local terms energy: -37.179370 where: bonds (distance) C4'-P energy: -8.030 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -7.976 flat angles P-C4'-P energy: -5.587 tors. eta vs tors. theta energy: -6.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -55.652758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.652758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.652758 (E_RNA) where: Base-Base interactions energy: -22.239 where: short stacking energy: -16.825 Base-Backbone interact. energy: -0.158 local terms energy: -33.255758 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -8.587 flat angles C4'-P-C4' energy: -10.652 flat angles P-C4'-P energy: -3.439 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: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -54.076476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.076476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.076476 (E_RNA) where: Base-Base interactions energy: -26.969 where: short stacking energy: -22.596 Base-Backbone interact. energy: 2.010 local terms energy: -29.118084 where: bonds (distance) C4'-P energy: -7.950 bonds (distance) P-C4' energy: -7.488 flat angles C4'-P-C4' energy: -7.815 flat angles P-C4'-P energy: -3.460 tors. eta vs tors. theta energy: -2.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -54.997727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.997727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.997727 (E_RNA) where: Base-Base interactions energy: -24.077 where: short stacking energy: -17.781 Base-Backbone interact. energy: -0.381 local terms energy: -30.539727 where: bonds (distance) C4'-P energy: -8.785 bonds (distance) P-C4' energy: -9.721 flat angles C4'-P-C4' energy: -6.842 flat angles P-C4'-P energy: -2.465 tors. eta vs tors. theta energy: -2.727 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: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -49.276995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.276995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.276995 (E_RNA) where: Base-Base interactions energy: -18.537 where: short stacking energy: -18.409 Base-Backbone interact. energy: -0.003 local terms energy: -30.737046 where: bonds (distance) C4'-P energy: -5.707 bonds (distance) P-C4' energy: -9.936 flat angles C4'-P-C4' energy: -5.865 flat angles P-C4'-P energy: -7.216 tors. eta vs tors. theta energy: -2.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -61.944128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.944128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.944128 (E_RNA) where: Base-Base interactions energy: -36.391 where: short stacking energy: -15.910 Base-Backbone interact. energy: -1.226 local terms energy: -24.326852 where: bonds (distance) C4'-P energy: -2.602 bonds (distance) P-C4' energy: -7.718 flat angles C4'-P-C4' energy: -9.009 flat angles P-C4'-P energy: -3.928 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: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -105.765239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.765239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.765239 (E_RNA) where: Base-Base interactions energy: -65.191 where: short stacking energy: -31.698 Base-Backbone interact. energy: -0.000 local terms energy: -40.573781 where: bonds (distance) C4'-P energy: -6.625 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -9.143 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -6.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -97.530157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.530157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.530157 (E_RNA) where: Base-Base interactions energy: -57.909 where: short stacking energy: -29.431 Base-Backbone interact. energy: -0.000 local terms energy: -39.621005 where: bonds (distance) C4'-P energy: -9.237 bonds (distance) P-C4' energy: -8.933 flat angles C4'-P-C4' energy: -8.391 flat angles P-C4'-P energy: -5.196 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: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -96.340778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.340778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.340778 (E_RNA) where: Base-Base interactions energy: -57.302 where: short stacking energy: -26.473 Base-Backbone interact. energy: -0.003 local terms energy: -39.035803 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -6.777 flat angles C4'-P-C4' energy: -9.929 flat angles P-C4'-P energy: -5.729 tors. eta vs tors. theta energy: -6.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -71.042009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.042009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.042009 (E_RNA) where: Base-Base interactions energy: -31.524 where: short stacking energy: -30.117 Base-Backbone interact. energy: -0.128 local terms energy: -39.390038 where: bonds (distance) C4'-P energy: -8.144 bonds (distance) P-C4' energy: -9.985 flat angles C4'-P-C4' energy: -6.619 flat angles P-C4'-P energy: -6.235 tors. eta vs tors. theta energy: -8.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -60.208354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.208354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.208354 (E_RNA) where: Base-Base interactions energy: -24.148 where: short stacking energy: -20.238 Base-Backbone interact. energy: -0.002 local terms energy: -36.058635 where: bonds (distance) C4'-P energy: -7.304 bonds (distance) P-C4' energy: -7.297 flat angles C4'-P-C4' energy: -10.394 flat angles P-C4'-P energy: -5.899 tors. eta vs tors. theta energy: -5.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -63.664121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.664121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.664121 (E_RNA) where: Base-Base interactions energy: -30.213 where: short stacking energy: -22.220 Base-Backbone interact. energy: -0.009 local terms energy: -33.442084 where: bonds (distance) C4'-P energy: -4.431 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.538 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -4.547 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: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -53.639448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.639448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.639448 (E_RNA) where: Base-Base interactions energy: -25.747 where: short stacking energy: -16.136 Base-Backbone interact. energy: -0.002 local terms energy: -27.889727 where: bonds (distance) C4'-P energy: -8.011 bonds (distance) P-C4' energy: -8.495 flat angles C4'-P-C4' energy: -3.097 flat angles P-C4'-P energy: -3.469 tors. eta vs tors. theta energy: -4.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -53.154688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.154688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.154688 (E_RNA) where: Base-Base interactions energy: -22.319 where: short stacking energy: -21.335 Base-Backbone interact. energy: -0.154 local terms energy: -30.681526 where: bonds (distance) C4'-P energy: -3.586 bonds (distance) P-C4' energy: -9.373 flat angles C4'-P-C4' energy: -7.820 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -3.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -49.241324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.241324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.241324 (E_RNA) where: Base-Base interactions energy: -21.495 where: short stacking energy: -13.892 Base-Backbone interact. energy: 0.501 local terms energy: -28.246757 where: bonds (distance) C4'-P energy: -5.955 bonds (distance) P-C4' energy: -8.295 flat angles C4'-P-C4' energy: -7.043 flat angles P-C4'-P energy: -5.062 tors. eta vs tors. theta energy: -1.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -48.215500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.215500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.215500 (E_RNA) where: Base-Base interactions energy: -14.462 where: short stacking energy: -14.462 Base-Backbone interact. energy: -0.001 local terms energy: -33.752392 where: bonds (distance) C4'-P energy: -8.000 bonds (distance) P-C4' energy: -10.038 flat angles C4'-P-C4' energy: -8.855 flat angles P-C4'-P energy: -6.309 tors. eta vs tors. theta energy: -0.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -103.054401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.054401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.054401 (E_RNA) where: Base-Base interactions energy: -58.417 where: short stacking energy: -28.132 Base-Backbone interact. energy: -0.004 local terms energy: -44.632558 where: bonds (distance) C4'-P energy: -8.910 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -8.073 flat angles P-C4'-P energy: -6.483 tors. eta vs tors. theta energy: -10.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -107.643124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.643124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.643124 (E_RNA) where: Base-Base interactions energy: -66.583 where: short stacking energy: -38.134 Base-Backbone interact. energy: -0.711 local terms energy: -40.348789 where: bonds (distance) C4'-P energy: -8.234 bonds (distance) P-C4' energy: -9.432 flat angles C4'-P-C4' energy: -5.952 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -9.493 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: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -91.600475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.600475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.600475 (E_RNA) where: Base-Base interactions energy: -51.968 where: short stacking energy: -24.596 Base-Backbone interact. energy: -0.419 local terms energy: -39.213172 where: bonds (distance) C4'-P energy: -8.926 bonds (distance) P-C4' energy: -9.806 flat angles C4'-P-C4' energy: -10.174 flat angles P-C4'-P energy: -4.457 tors. eta vs tors. theta energy: -5.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -67.508696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.508696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.508696 (E_RNA) where: Base-Base interactions energy: -31.647 where: short stacking energy: -21.332 Base-Backbone interact. energy: 0.006 local terms energy: -35.867867 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -7.237 flat angles P-C4'-P energy: -5.215 tors. eta vs tors. theta energy: -5.813 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: 423 Temperature: 1.100000 Total energy: -64.848105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.848105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.848105 (E_RNA) where: Base-Base interactions energy: -25.731 where: short stacking energy: -19.961 Base-Backbone interact. energy: -2.116 local terms energy: -37.001249 where: bonds (distance) C4'-P energy: -7.887 bonds (distance) P-C4' energy: -7.963 flat angles C4'-P-C4' energy: -7.261 flat angles P-C4'-P energy: -6.202 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: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -66.100984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.100984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.100984 (E_RNA) where: Base-Base interactions energy: -32.543 where: short stacking energy: -22.434 Base-Backbone interact. energy: -0.003 local terms energy: -33.554329 where: bonds (distance) C4'-P energy: -8.906 bonds (distance) P-C4' energy: -6.241 flat angles C4'-P-C4' energy: -8.796 flat angles P-C4'-P energy: -4.613 tors. eta vs tors. theta energy: -4.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -59.748407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.748407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.748407 (E_RNA) where: Base-Base interactions energy: -24.257 where: short stacking energy: -24.257 Base-Backbone interact. energy: -0.006 local terms energy: -35.484702 where: bonds (distance) C4'-P energy: -9.466 bonds (distance) P-C4' energy: -10.147 flat angles C4'-P-C4' energy: -6.186 flat angles P-C4'-P energy: -5.777 tors. eta vs tors. theta energy: -3.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -55.471489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.471489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.471489 (E_RNA) where: Base-Base interactions energy: -17.382 where: short stacking energy: -15.716 Base-Backbone interact. energy: -0.099 local terms energy: -37.990614 where: bonds (distance) C4'-P energy: -9.262 bonds (distance) P-C4' energy: -9.457 flat angles C4'-P-C4' energy: -6.662 flat angles P-C4'-P energy: -3.984 tors. eta vs tors. theta energy: -8.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -49.835664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.835664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.835664 (E_RNA) where: Base-Base interactions energy: -15.417 where: short stacking energy: -15.417 Base-Backbone interact. energy: -0.001 local terms energy: -34.417338 where: bonds (distance) C4'-P energy: -7.143 bonds (distance) P-C4' energy: -10.401 flat angles C4'-P-C4' energy: -7.954 flat angles P-C4'-P energy: -5.482 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: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -47.507191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.507191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.507191 (E_RNA) where: Base-Base interactions energy: -14.622 where: short stacking energy: -11.269 Base-Backbone interact. energy: -0.093 local terms energy: -32.792444 where: bonds (distance) C4'-P energy: -8.988 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -4.827 flat angles P-C4'-P energy: -3.425 tors. eta vs tors. theta energy: -4.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -112.917770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.917770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.917770 (E_RNA) where: Base-Base interactions energy: -67.402 where: short stacking energy: -33.968 Base-Backbone interact. energy: -0.001 local terms energy: -45.513972 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -10.352 flat angles C4'-P-C4' energy: -8.255 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -10.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -104.205456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.205456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.205456 (E_RNA) where: Base-Base interactions energy: -60.038 where: short stacking energy: -32.965 Base-Backbone interact. energy: -0.054 local terms energy: -44.113659 where: bonds (distance) C4'-P energy: -9.954 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -8.772 flat angles P-C4'-P energy: -5.060 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: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -99.074263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.074263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.074263 (E_RNA) where: Base-Base interactions energy: -59.940 where: short stacking energy: -32.180 Base-Backbone interact. energy: -0.026 local terms energy: -39.108224 where: bonds (distance) C4'-P energy: -7.399 bonds (distance) P-C4' energy: -8.285 flat angles C4'-P-C4' energy: -7.388 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -8.394 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: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -74.129099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.129099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.129099 (E_RNA) where: Base-Base interactions energy: -29.418 where: short stacking energy: -29.418 Base-Backbone interact. energy: -0.030 local terms energy: -44.680486 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -9.074 flat angles C4'-P-C4' energy: -10.539 flat angles P-C4'-P energy: -5.203 tors. eta vs tors. theta energy: -9.944 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: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -66.996411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.996411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.996411 (E_RNA) where: Base-Base interactions energy: -29.828 where: short stacking energy: -29.828 Base-Backbone interact. energy: -0.000 local terms energy: -37.168684 where: bonds (distance) C4'-P energy: -3.716 bonds (distance) P-C4' energy: -9.408 flat angles C4'-P-C4' energy: -9.297 flat angles P-C4'-P energy: -5.147 tors. eta vs tors. theta energy: -9.601 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: 424 Temperature: 1.150000 Total energy: -61.099899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.099899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.099899 (E_RNA) where: Base-Base interactions energy: -28.854 where: short stacking energy: -15.751 Base-Backbone interact. energy: -0.045 local terms energy: -32.200494 where: bonds (distance) C4'-P energy: -8.030 bonds (distance) P-C4' energy: -8.371 flat angles C4'-P-C4' energy: -7.337 flat angles P-C4'-P energy: -2.351 tors. eta vs tors. theta energy: -6.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -54.724903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.724903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.724903 (E_RNA) where: Base-Base interactions energy: -22.901 where: short stacking energy: -22.901 Base-Backbone interact. energy: -0.008 local terms energy: -31.816070 where: bonds (distance) C4'-P energy: -7.602 bonds (distance) P-C4' energy: -7.401 flat angles C4'-P-C4' energy: -7.049 flat angles P-C4'-P energy: -6.209 tors. eta vs tors. theta energy: -3.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -54.253232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.253232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.253232 (E_RNA) where: Base-Base interactions energy: -26.254 where: short stacking energy: -9.080 Base-Backbone interact. energy: -0.176 local terms energy: -27.823109 where: bonds (distance) C4'-P energy: -3.760 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -8.644 flat angles P-C4'-P energy: -4.596 tors. eta vs tors. theta energy: 0.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -53.906771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.906771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.906771 (E_RNA) where: Base-Base interactions energy: -24.510 where: short stacking energy: -13.474 Base-Backbone interact. energy: -0.276 local terms energy: -29.120883 where: bonds (distance) C4'-P energy: -7.436 bonds (distance) P-C4' energy: -8.911 flat angles C4'-P-C4' energy: -9.371 flat angles P-C4'-P energy: -0.266 tors. eta vs tors. theta energy: -3.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -49.494066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.494066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.494066 (E_RNA) where: Base-Base interactions energy: -22.533 where: short stacking energy: -22.404 Base-Backbone interact. energy: -0.018 local terms energy: -26.943066 where: bonds (distance) C4'-P energy: -4.415 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -2.868 flat angles P-C4'-P energy: -2.562 tors. eta vs tors. theta energy: -6.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -101.716087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.716087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.716087 (E_RNA) where: Base-Base interactions energy: -58.476 where: short stacking energy: -26.472 Base-Backbone interact. energy: -0.001 local terms energy: -43.239474 where: bonds (distance) C4'-P energy: -9.266 bonds (distance) P-C4' energy: -10.324 flat angles C4'-P-C4' energy: -9.759 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: -7.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -100.430700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.430700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.430700 (E_RNA) where: Base-Base interactions energy: -60.798 where: short stacking energy: -31.546 Base-Backbone interact. energy: -0.216 local terms energy: -39.417136 where: bonds (distance) C4'-P energy: -7.391 bonds (distance) P-C4' energy: -8.159 flat angles C4'-P-C4' energy: -9.842 flat angles P-C4'-P energy: -5.462 tors. eta vs tors. theta energy: -8.563 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: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -104.764013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.764013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.764013 (E_RNA) where: Base-Base interactions energy: -59.725 where: short stacking energy: -31.941 Base-Backbone interact. energy: -0.615 local terms energy: -44.423458 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -10.150 flat angles P-C4'-P energy: -3.520 tors. eta vs tors. theta energy: -9.768 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: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -69.804600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.804600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.804600 (E_RNA) where: Base-Base interactions energy: -33.407 where: short stacking energy: -21.823 Base-Backbone interact. energy: -0.007 local terms energy: -36.389864 where: bonds (distance) C4'-P energy: -7.089 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -6.538 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: -5.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -63.530673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.530673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.530673 (E_RNA) where: Base-Base interactions energy: -24.144 where: short stacking energy: -23.535 Base-Backbone interact. energy: -0.024 local terms energy: -39.362828 where: bonds (distance) C4'-P energy: -8.996 bonds (distance) P-C4' energy: -9.732 flat angles C4'-P-C4' energy: -9.935 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -4.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -69.118796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.118796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.118796 (E_RNA) where: Base-Base interactions energy: -36.356 where: short stacking energy: -29.216 Base-Backbone interact. energy: -0.004 local terms energy: -32.757925 where: bonds (distance) C4'-P energy: -4.720 bonds (distance) P-C4' energy: -9.517 flat angles C4'-P-C4' energy: -7.563 flat angles P-C4'-P energy: -3.361 tors. eta vs tors. theta energy: -7.597 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: 425 Temperature: 1.200000 Total energy: -49.436970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.436970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.436970 (E_RNA) where: Base-Base interactions energy: -26.132 where: short stacking energy: -18.193 Base-Backbone interact. energy: -0.260 local terms energy: -23.045169 where: bonds (distance) C4'-P energy: -7.047 bonds (distance) P-C4' energy: -4.627 flat angles C4'-P-C4' energy: -5.859 flat angles P-C4'-P energy: -6.869 tors. eta vs tors. theta energy: 1.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -51.879215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.879215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.879215 (E_RNA) where: Base-Base interactions energy: -24.936 where: short stacking energy: -16.192 Base-Backbone interact. energy: -0.285 local terms energy: -26.658473 where: bonds (distance) C4'-P energy: -6.129 bonds (distance) P-C4' energy: -6.410 flat angles C4'-P-C4' energy: -7.683 flat angles P-C4'-P energy: -5.427 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: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -54.740852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.740852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.740852 (E_RNA) where: Base-Base interactions energy: -25.025 where: short stacking energy: -19.158 Base-Backbone interact. energy: -0.030 local terms energy: -29.685569 where: bonds (distance) C4'-P energy: -7.114 bonds (distance) P-C4' energy: -8.969 flat angles C4'-P-C4' energy: -8.330 flat angles P-C4'-P energy: -3.939 tors. eta vs tors. theta energy: -1.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -48.542721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.542721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.542721 (E_RNA) where: Base-Base interactions energy: -18.610 where: short stacking energy: -17.642 Base-Backbone interact. energy: -0.650 local terms energy: -29.281767 where: bonds (distance) C4'-P energy: -7.744 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -5.692 flat angles P-C4'-P energy: -0.119 tors. eta vs tors. theta energy: -5.773 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: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -105.158225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.158225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.158225 (E_RNA) where: Base-Base interactions energy: -65.569 where: short stacking energy: -36.413 Base-Backbone interact. energy: -0.002 local terms energy: -39.586985 where: bonds (distance) C4'-P energy: -7.717 bonds (distance) P-C4' energy: -8.502 flat angles C4'-P-C4' energy: -9.126 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -8.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -97.603119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.603119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.603119 (E_RNA) where: Base-Base interactions energy: -55.594 where: short stacking energy: -26.356 Base-Backbone interact. energy: 0.408 local terms energy: -42.416742 where: bonds (distance) C4'-P energy: -8.652 bonds (distance) P-C4' energy: -8.699 flat angles C4'-P-C4' energy: -8.890 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -8.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -102.072804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.072804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.072804 (E_RNA) where: Base-Base interactions energy: -62.589 where: short stacking energy: -28.800 Base-Backbone interact. energy: 0.277 local terms energy: -39.760521 where: bonds (distance) C4'-P energy: -5.230 bonds (distance) P-C4' energy: -10.060 flat angles C4'-P-C4' energy: -8.655 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -7.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -67.726810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.726810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.726810 (E_RNA) where: Base-Base interactions energy: -26.718 where: short stacking energy: -26.718 Base-Backbone interact. energy: -0.013 local terms energy: -40.995772 where: bonds (distance) C4'-P energy: -8.919 bonds (distance) P-C4' energy: -7.447 flat angles C4'-P-C4' energy: -9.081 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -8.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -97.163644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.163644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.163644 (E_RNA) where: Base-Base interactions energy: -57.174 where: short stacking energy: -32.415 Base-Backbone interact. energy: -0.006 local terms energy: -39.983853 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -8.454 flat angles C4'-P-C4' energy: -9.385 flat angles P-C4'-P energy: -4.596 tors. eta vs tors. theta energy: -7.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -58.544921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.544921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.544921 (E_RNA) where: Base-Base interactions energy: -33.124 where: short stacking energy: -22.869 Base-Backbone interact. energy: -0.005 local terms energy: -25.416447 where: bonds (distance) C4'-P energy: -8.704 bonds (distance) P-C4' energy: -7.473 flat angles C4'-P-C4' energy: -4.773 flat angles P-C4'-P energy: -5.525 tors. eta vs tors. theta energy: 1.057 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: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -56.885364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.885364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.885364 (E_RNA) where: Base-Base interactions energy: -19.023 where: short stacking energy: -17.764 Base-Backbone interact. energy: -0.052 local terms energy: -37.810514 where: bonds (distance) C4'-P energy: -11.088 bonds (distance) P-C4' energy: -9.391 flat angles C4'-P-C4' energy: -6.897 flat angles P-C4'-P energy: -7.774 tors. eta vs tors. theta energy: -2.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -58.351866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.351866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.351866 (E_RNA) where: Base-Base interactions energy: -20.439 where: short stacking energy: -20.439 Base-Backbone interact. energy: -0.112 local terms energy: -37.801104 where: bonds (distance) C4'-P energy: -8.464 bonds (distance) P-C4' energy: -10.053 flat angles C4'-P-C4' energy: -9.694 flat angles P-C4'-P energy: -6.302 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: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -50.699416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.699416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.699416 (E_RNA) where: Base-Base interactions energy: -16.383 where: short stacking energy: -16.383 Base-Backbone interact. energy: -0.001 local terms energy: -34.315562 where: bonds (distance) C4'-P energy: -7.292 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -6.365 flat angles P-C4'-P energy: -4.897 tors. eta vs tors. theta energy: -5.088 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: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -56.908822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.908822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.908822 (E_RNA) where: Base-Base interactions energy: -24.349 where: short stacking energy: -18.499 Base-Backbone interact. energy: -0.003 local terms energy: -32.556516 where: bonds (distance) C4'-P energy: -4.078 bonds (distance) P-C4' energy: -11.357 flat angles C4'-P-C4' energy: -6.194 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -2.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -111.376884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.376884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.376884 (E_RNA) where: Base-Base interactions energy: -67.618 where: short stacking energy: -39.520 Base-Backbone interact. energy: -0.000 local terms energy: -43.758542 where: bonds (distance) C4'-P energy: -8.872 bonds (distance) P-C4' energy: -9.877 flat angles C4'-P-C4' energy: -7.920 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: -9.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -106.770455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.770455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.770455 (E_RNA) where: Base-Base interactions energy: -66.302 where: short stacking energy: -35.823 Base-Backbone interact. energy: -0.008 local terms energy: -40.461347 where: bonds (distance) C4'-P energy: -7.363 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -9.644 flat angles P-C4'-P energy: -5.265 tors. eta vs tors. theta energy: -8.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -99.069783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.069783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.069783 (E_RNA) where: Base-Base interactions energy: -62.381 where: short stacking energy: -30.774 Base-Backbone interact. energy: -0.216 local terms energy: -36.472890 where: bonds (distance) C4'-P energy: -8.882 bonds (distance) P-C4' energy: -8.562 flat angles C4'-P-C4' energy: -4.751 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: -6.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -93.133172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.133172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.133172 (E_RNA) where: Base-Base interactions energy: -58.659 where: short stacking energy: -26.052 Base-Backbone interact. energy: -0.007 local terms energy: -34.466380 where: bonds (distance) C4'-P energy: -6.483 bonds (distance) P-C4' energy: -7.669 flat angles C4'-P-C4' energy: -10.297 flat angles P-C4'-P energy: -3.676 tors. eta vs tors. theta energy: -6.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -67.170917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.170917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.170917 (E_RNA) where: Base-Base interactions energy: -27.522 where: short stacking energy: -18.911 Base-Backbone interact. energy: -0.876 local terms energy: -38.772452 where: bonds (distance) C4'-P energy: -5.429 bonds (distance) P-C4' energy: -10.376 flat angles C4'-P-C4' energy: -11.093 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -3.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -59.872876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.872876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.872876 (E_RNA) where: Base-Base interactions energy: -28.213 where: short stacking energy: -23.177 Base-Backbone interact. energy: -0.007 local terms energy: -31.652897 where: bonds (distance) C4'-P energy: -9.510 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -5.113 flat angles P-C4'-P energy: -2.702 tors. eta vs tors. theta energy: -4.141 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: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -57.741202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.741202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.741202 (E_RNA) where: Base-Base interactions energy: -24.296 where: short stacking energy: -24.296 Base-Backbone interact. energy: -0.013 local terms energy: -33.432045 where: bonds (distance) C4'-P energy: -6.807 bonds (distance) P-C4' energy: -10.230 flat angles C4'-P-C4' energy: -5.455 flat angles P-C4'-P energy: -5.969 tors. eta vs tors. theta energy: -4.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -50.897736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.897736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.897736 (E_RNA) where: Base-Base interactions energy: -16.490 where: short stacking energy: -16.490 Base-Backbone interact. energy: -0.004 local terms energy: -34.403136 where: bonds (distance) C4'-P energy: -7.825 bonds (distance) P-C4' energy: -9.245 flat angles C4'-P-C4' energy: -8.279 flat angles P-C4'-P energy: -5.644 tors. eta vs tors. theta energy: -3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -52.666126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.666126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.666126 (E_RNA) where: Base-Base interactions energy: -19.587 where: short stacking energy: -19.587 Base-Backbone interact. energy: -0.065 local terms energy: -33.013874 where: bonds (distance) C4'-P energy: -8.368 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -6.359 flat angles P-C4'-P energy: -6.709 tors. eta vs tors. theta energy: -2.952 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: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -45.417261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.417261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.417261 (E_RNA) where: Base-Base interactions energy: -15.848 where: short stacking energy: -15.848 Base-Backbone interact. energy: -0.002 local terms energy: -29.567491 where: bonds (distance) C4'-P energy: -3.839 bonds (distance) P-C4' energy: -9.650 flat angles C4'-P-C4' energy: -8.755 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: -0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -107.096153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.096153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.096153 (E_RNA) where: Base-Base interactions energy: -61.239 where: short stacking energy: -37.339 Base-Backbone interact. energy: -0.020 local terms energy: -45.837179 where: bonds (distance) C4'-P energy: -8.335 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -10.407 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -8.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -109.581451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.581451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.581451 (E_RNA) where: Base-Base interactions energy: -65.146 where: short stacking energy: -33.207 Base-Backbone interact. energy: -0.723 local terms energy: -43.712509 where: bonds (distance) C4'-P energy: -9.838 bonds (distance) P-C4' energy: -9.904 flat angles C4'-P-C4' energy: -9.773 flat angles P-C4'-P energy: -5.874 tors. eta vs tors. theta energy: -8.323 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: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -91.760660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.760660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.760660 (E_RNA) where: Base-Base interactions energy: -50.609 where: short stacking energy: -32.989 Base-Backbone interact. energy: -0.021 local terms energy: -41.131402 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -8.757 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -6.694 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: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -93.679301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.679301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.679301 (E_RNA) where: Base-Base interactions energy: -53.826 where: short stacking energy: -25.731 Base-Backbone interact. energy: -1.303 local terms energy: -38.550226 where: bonds (distance) C4'-P energy: -8.338 bonds (distance) P-C4' energy: -8.266 flat angles C4'-P-C4' energy: -10.479 flat angles P-C4'-P energy: -4.919 tors. eta vs tors. theta energy: -6.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -68.408186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.408186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.408186 (E_RNA) where: Base-Base interactions energy: -26.988 where: short stacking energy: -21.422 Base-Backbone interact. energy: -0.047 local terms energy: -41.373055 where: bonds (distance) C4'-P energy: -7.855 bonds (distance) P-C4' energy: -7.010 flat angles C4'-P-C4' energy: -9.680 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -9.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -59.329532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.329532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.329532 (E_RNA) where: Base-Base interactions energy: -25.576 where: short stacking energy: -24.790 Base-Backbone interact. energy: -0.000 local terms energy: -33.752905 where: bonds (distance) C4'-P energy: -8.766 bonds (distance) P-C4' energy: -6.700 flat angles C4'-P-C4' energy: -8.433 flat angles P-C4'-P energy: -5.101 tors. eta vs tors. theta energy: -4.754 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: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -51.322462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.322462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.322462 (E_RNA) where: Base-Base interactions energy: -17.705 where: short stacking energy: -17.705 Base-Backbone interact. energy: -1.649 local terms energy: -31.968644 where: bonds (distance) C4'-P energy: -6.305 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -9.529 flat angles P-C4'-P energy: -3.677 tors. eta vs tors. theta energy: -2.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -60.090807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.090807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.090807 (E_RNA) where: Base-Base interactions energy: -27.411 where: short stacking energy: -27.411 Base-Backbone interact. energy: 0.560 local terms energy: -33.240128 where: bonds (distance) C4'-P energy: -6.584 bonds (distance) P-C4' energy: -8.749 flat angles C4'-P-C4' energy: -7.692 flat angles P-C4'-P energy: -4.575 tors. eta vs tors. theta energy: -5.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -54.324918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.324918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.324918 (E_RNA) where: Base-Base interactions energy: -17.843 where: short stacking energy: -17.843 Base-Backbone interact. energy: -0.001 local terms energy: -36.481162 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -9.650 flat angles C4'-P-C4' energy: -6.809 flat angles P-C4'-P energy: -5.682 tors. eta vs tors. theta energy: -4.659 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: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -50.931585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.931585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.931585 (E_RNA) where: Base-Base interactions energy: -21.286 where: short stacking energy: -21.286 Base-Backbone interact. energy: -0.001 local terms energy: -29.644524 where: bonds (distance) C4'-P energy: -7.342 bonds (distance) P-C4' energy: -6.666 flat angles C4'-P-C4' energy: -8.043 flat angles P-C4'-P energy: -2.721 tors. eta vs tors. theta energy: -4.872 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: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -105.045767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.045767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.045767 (E_RNA) where: Base-Base interactions energy: -64.562 where: short stacking energy: -30.034 Base-Backbone interact. energy: 0.227 local terms energy: -40.709890 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -9.500 flat angles C4'-P-C4' energy: -7.718 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -5.210 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: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -96.193968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.193968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.193968 (E_RNA) where: Base-Base interactions energy: -53.010 where: short stacking energy: -28.436 Base-Backbone interact. energy: -0.480 local terms energy: -42.704190 where: bonds (distance) C4'-P energy: -9.134 bonds (distance) P-C4' energy: -11.374 flat angles C4'-P-C4' energy: -10.063 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -3.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -98.213445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.213445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.213445 (E_RNA) where: Base-Base interactions energy: -55.207 where: short stacking energy: -26.308 Base-Backbone interact. energy: -0.867 local terms energy: -42.139265 where: bonds (distance) C4'-P energy: -8.351 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -9.094 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -6.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -100.820210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.820210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.820210 (E_RNA) where: Base-Base interactions energy: -61.344 where: short stacking energy: -29.890 Base-Backbone interact. energy: -0.022 local terms energy: -39.454019 where: bonds (distance) C4'-P energy: -6.696 bonds (distance) P-C4' energy: -9.328 flat angles C4'-P-C4' energy: -7.965 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -7.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -101.175231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.175231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.175231 (E_RNA) where: Base-Base interactions energy: -62.532 where: short stacking energy: -33.711 Base-Backbone interact. energy: -0.032 local terms energy: -38.610555 where: bonds (distance) C4'-P energy: -9.068 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -5.490 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -6.831 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: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -53.298445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.298445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.298445 (E_RNA) where: Base-Base interactions energy: -21.639 where: short stacking energy: -15.478 Base-Backbone interact. energy: -0.428 local terms energy: -31.231658 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -8.816 flat angles C4'-P-C4' energy: -6.532 flat angles P-C4'-P energy: -6.858 tors. eta vs tors. theta energy: 0.273 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: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -68.394434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.394434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.394434 (E_RNA) where: Base-Base interactions energy: -33.566 where: short stacking energy: -17.816 Base-Backbone interact. energy: -0.214 local terms energy: -34.614436 where: bonds (distance) C4'-P energy: -7.850 bonds (distance) P-C4' energy: -9.708 flat angles C4'-P-C4' energy: -8.123 flat angles P-C4'-P energy: -5.087 tors. eta vs tors. theta energy: -3.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -54.176324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.176324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.176324 (E_RNA) where: Base-Base interactions energy: -21.863 where: short stacking energy: -17.302 Base-Backbone interact. energy: -0.005 local terms energy: -32.308058 where: bonds (distance) C4'-P energy: -8.401 bonds (distance) P-C4' energy: -8.156 flat angles C4'-P-C4' energy: -8.067 flat angles P-C4'-P energy: -5.643 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: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -51.131726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.131726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.131726 (E_RNA) where: Base-Base interactions energy: -23.603 where: short stacking energy: -23.603 Base-Backbone interact. energy: -0.047 local terms energy: -27.481079 where: bonds (distance) C4'-P energy: -8.661 bonds (distance) P-C4' energy: -5.303 flat angles C4'-P-C4' energy: -4.535 flat angles P-C4'-P energy: -3.297 tors. eta vs tors. theta energy: -5.685 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: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -44.386854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.386854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.386854 (E_RNA) where: Base-Base interactions energy: -17.282 where: short stacking energy: -15.658 Base-Backbone interact. energy: -0.170 local terms energy: -26.935185 where: bonds (distance) C4'-P energy: -8.612 bonds (distance) P-C4' energy: -6.190 flat angles C4'-P-C4' energy: -8.415 flat angles P-C4'-P energy: -4.232 tors. eta vs tors. theta energy: 0.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -111.479665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.479665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.479665 (E_RNA) where: Base-Base interactions energy: -70.155 where: short stacking energy: -38.317 Base-Backbone interact. energy: -0.006 local terms energy: -41.319011 where: bonds (distance) C4'-P energy: -8.526 bonds (distance) P-C4' energy: -9.595 flat angles C4'-P-C4' energy: -9.520 flat angles P-C4'-P energy: -3.955 tors. eta vs tors. theta energy: -9.724 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: 430 Temperature: 0.950000 Total energy: -98.361209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.361209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.361209 (E_RNA) where: Base-Base interactions energy: -60.774 where: short stacking energy: -27.933 Base-Backbone interact. energy: -0.009 local terms energy: -37.577662 where: bonds (distance) C4'-P energy: -8.653 bonds (distance) P-C4' energy: -9.414 flat angles C4'-P-C4' energy: -10.475 flat angles P-C4'-P energy: -3.056 tors. eta vs tors. theta energy: -5.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -105.049821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.049821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.049821 (E_RNA) where: Base-Base interactions energy: -64.522 where: short stacking energy: -35.828 Base-Backbone interact. energy: -0.011 local terms energy: -40.517106 where: bonds (distance) C4'-P energy: -8.030 bonds (distance) P-C4' energy: -9.192 flat angles C4'-P-C4' energy: -8.386 flat angles P-C4'-P energy: -5.983 tors. eta vs tors. theta energy: -8.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -93.603913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.603913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.603913 (E_RNA) where: Base-Base interactions energy: -55.994 where: short stacking energy: -29.374 Base-Backbone interact. energy: -0.329 local terms energy: -37.280730 where: bonds (distance) C4'-P energy: -6.431 bonds (distance) P-C4' energy: -8.369 flat angles C4'-P-C4' energy: -9.077 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -5.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -80.911542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.911542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.911542 (E_RNA) where: Base-Base interactions energy: -51.874 where: short stacking energy: -25.065 Base-Backbone interact. energy: -0.012 local terms energy: -29.026097 where: bonds (distance) C4'-P energy: -7.329 bonds (distance) P-C4' energy: -10.064 flat angles C4'-P-C4' energy: -5.042 flat angles P-C4'-P energy: -4.484 tors. eta vs tors. theta energy: -2.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -66.226964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.226964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.226964 (E_RNA) where: Base-Base interactions energy: -31.724 where: short stacking energy: -25.833 Base-Backbone interact. energy: -0.087 local terms energy: -34.415969 where: bonds (distance) C4'-P energy: -6.555 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -7.184 flat angles P-C4'-P energy: -6.700 tors. eta vs tors. theta energy: -3.794 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: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -64.048958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.048958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.048958 (E_RNA) where: Base-Base interactions energy: -34.586 where: short stacking energy: -11.362 Base-Backbone interact. energy: -0.513 local terms energy: -28.950308 where: bonds (distance) C4'-P energy: -5.586 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -6.752 flat angles P-C4'-P energy: -5.823 tors. eta vs tors. theta energy: -0.603 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: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -49.202209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.202209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.202209 (E_RNA) where: Base-Base interactions energy: -14.095 where: short stacking energy: -14.095 Base-Backbone interact. energy: -1.012 local terms energy: -34.095135 where: bonds (distance) C4'-P energy: -8.472 bonds (distance) P-C4' energy: -8.132 flat angles C4'-P-C4' energy: -6.815 flat angles P-C4'-P energy: -6.423 tors. eta vs tors. theta energy: -4.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -59.730180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.730180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.730180 (E_RNA) where: Base-Base interactions energy: -29.930 where: short stacking energy: -16.371 Base-Backbone interact. energy: -0.059 local terms energy: -29.741147 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -6.082 flat angles P-C4'-P energy: -5.085 tors. eta vs tors. theta energy: -0.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -42.045518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.045518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.045518 (E_RNA) where: Base-Base interactions energy: -9.122 where: short stacking energy: -9.122 Base-Backbone interact. energy: -0.153 local terms energy: -32.770425 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -9.831 flat angles C4'-P-C4' energy: -7.431 flat angles P-C4'-P energy: -6.052 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: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -105.355697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.355697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.355697 (E_RNA) where: Base-Base interactions energy: -67.683 where: short stacking energy: -32.121 Base-Backbone interact. energy: -0.013 local terms energy: -37.659536 where: bonds (distance) C4'-P energy: -7.259 bonds (distance) P-C4' energy: -10.053 flat angles C4'-P-C4' energy: -8.824 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: -5.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -104.254067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.254067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.254067 (E_RNA) where: Base-Base interactions energy: -63.671 where: short stacking energy: -33.038 Base-Backbone interact. energy: 1.565 local terms energy: -42.147427 where: bonds (distance) C4'-P energy: -9.415 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -9.369 flat angles P-C4'-P energy: -6.302 tors. eta vs tors. theta energy: -7.237 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: 431 Temperature: 1.000000 Total energy: -95.673872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.673872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.673872 (E_RNA) where: Base-Base interactions energy: -54.107 where: short stacking energy: -31.311 Base-Backbone interact. energy: 0.169 local terms energy: -41.735689 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -9.771 flat angles C4'-P-C4' energy: -9.176 flat angles P-C4'-P energy: -4.828 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: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -85.438655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.438655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.438655 (E_RNA) where: Base-Base interactions energy: -50.405 where: short stacking energy: -22.956 Base-Backbone interact. energy: -0.041 local terms energy: -34.992019 where: bonds (distance) C4'-P energy: -9.022 bonds (distance) P-C4' energy: -9.557 flat angles C4'-P-C4' energy: -6.903 flat angles P-C4'-P energy: -5.358 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: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -65.697036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.697036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.697036 (E_RNA) where: Base-Base interactions energy: -28.698 where: short stacking energy: -23.189 Base-Backbone interact. energy: -0.000 local terms energy: -36.998637 where: bonds (distance) C4'-P energy: -7.648 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -8.704 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -6.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -67.445279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.445279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.445279 (E_RNA) where: Base-Base interactions energy: -28.959 where: short stacking energy: -26.264 Base-Backbone interact. energy: -0.000 local terms energy: -38.486327 where: bonds (distance) C4'-P energy: -6.890 bonds (distance) P-C4' energy: -7.162 flat angles C4'-P-C4' energy: -7.639 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -8.670 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: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -56.313256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.313256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.313256 (E_RNA) where: Base-Base interactions energy: -19.933 where: short stacking energy: -14.810 Base-Backbone interact. energy: -0.009 local terms energy: -36.371239 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -5.693 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -1.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -53.751524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.751524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.751524 (E_RNA) where: Base-Base interactions energy: -26.051 where: short stacking energy: -21.894 Base-Backbone interact. energy: -0.172 local terms energy: -27.529178 where: bonds (distance) C4'-P energy: -6.919 bonds (distance) P-C4' energy: -5.339 flat angles C4'-P-C4' energy: -8.746 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: 0.320 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: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -53.247760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.247760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.247760 (E_RNA) where: Base-Base interactions energy: -22.432 where: short stacking energy: -19.664 Base-Backbone interact. energy: -0.187 local terms energy: -30.628009 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -8.545 flat angles C4'-P-C4' energy: -6.844 flat angles P-C4'-P energy: -5.567 tors. eta vs tors. theta energy: -0.311 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: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -53.311199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.311199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.311199 (E_RNA) where: Base-Base interactions energy: -21.410 where: short stacking energy: -20.412 Base-Backbone interact. energy: -0.000 local terms energy: -31.900842 where: bonds (distance) C4'-P energy: -9.932 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -6.390 flat angles P-C4'-P energy: -4.922 tors. eta vs tors. theta energy: -2.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -104.437229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.437229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.437229 (E_RNA) where: Base-Base interactions energy: -61.231 where: short stacking energy: -34.563 Base-Backbone interact. energy: -0.002 local terms energy: -43.204269 where: bonds (distance) C4'-P energy: -7.262 bonds (distance) P-C4' energy: -9.792 flat angles C4'-P-C4' energy: -10.390 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -8.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -97.197033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.197033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.197033 (E_RNA) where: Base-Base interactions energy: -56.935 where: short stacking energy: -29.552 Base-Backbone interact. energy: -0.054 local terms energy: -40.208570 where: bonds (distance) C4'-P energy: -8.437 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -9.545 flat angles P-C4'-P energy: -5.271 tors. eta vs tors. theta energy: -8.785 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: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -93.480749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.480749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.480749 (E_RNA) where: Base-Base interactions energy: -57.362 where: short stacking energy: -25.639 Base-Backbone interact. energy: -0.444 local terms energy: -35.673922 where: bonds (distance) C4'-P energy: -9.767 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -7.913 flat angles P-C4'-P energy: -2.480 tors. eta vs tors. theta energy: -5.560 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: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -100.187567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.187567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.187567 (E_RNA) where: Base-Base interactions energy: -57.811 where: short stacking energy: -29.744 Base-Backbone interact. energy: -0.722 local terms energy: -41.655168 where: bonds (distance) C4'-P energy: -8.285 bonds (distance) P-C4' energy: -9.675 flat angles C4'-P-C4' energy: -9.727 flat angles P-C4'-P energy: -6.441 tors. eta vs tors. theta energy: -7.529 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: 432 Temperature: 1.100000 Total energy: -79.094378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.094378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.094378 (E_RNA) where: Base-Base interactions energy: -34.356 where: short stacking energy: -31.078 Base-Backbone interact. energy: -0.009 local terms energy: -44.728481 where: bonds (distance) C4'-P energy: -9.039 bonds (distance) P-C4' energy: -10.391 flat angles C4'-P-C4' energy: -8.981 flat angles P-C4'-P energy: -5.924 tors. eta vs tors. theta energy: -10.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -64.240940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.240940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.240940 (E_RNA) where: Base-Base interactions energy: -28.780 where: short stacking energy: -18.516 Base-Backbone interact. energy: -0.884 local terms energy: -34.576545 where: bonds (distance) C4'-P energy: -6.671 bonds (distance) P-C4' energy: -8.880 flat angles C4'-P-C4' energy: -8.287 flat angles P-C4'-P energy: -6.779 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: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -64.267061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.267061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.267061 (E_RNA) where: Base-Base interactions energy: -28.194 where: short stacking energy: -26.989 Base-Backbone interact. energy: -0.419 local terms energy: -35.654586 where: bonds (distance) C4'-P energy: -3.366 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -8.287 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -5.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -61.987732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.987732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.987732 (E_RNA) where: Base-Base interactions energy: -24.203 where: short stacking energy: -24.203 Base-Backbone interact. energy: -0.163 local terms energy: -37.621836 where: bonds (distance) C4'-P energy: -8.219 bonds (distance) P-C4' energy: -9.947 flat angles C4'-P-C4' energy: -7.568 flat angles P-C4'-P energy: -5.970 tors. eta vs tors. theta energy: -5.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -53.911357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.911357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.911357 (E_RNA) where: Base-Base interactions energy: -22.437 where: short stacking energy: -22.308 Base-Backbone interact. energy: -0.005 local terms energy: -31.469797 where: bonds (distance) C4'-P energy: -7.217 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -7.504 flat angles P-C4'-P energy: -4.865 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: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -51.519030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.519030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.519030 (E_RNA) where: Base-Base interactions energy: -17.209 where: short stacking energy: -12.509 Base-Backbone interact. energy: -0.045 local terms energy: -34.264464 where: bonds (distance) C4'-P energy: -8.944 bonds (distance) P-C4' energy: -8.852 flat angles C4'-P-C4' energy: -7.396 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: -2.519 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: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -105.226431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.226431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.226431 (E_RNA) where: Base-Base interactions energy: -61.928 where: short stacking energy: -30.492 Base-Backbone interact. energy: -0.366 local terms energy: -42.932087 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -9.613 flat angles C4'-P-C4' energy: -10.104 flat angles P-C4'-P energy: -5.359 tors. eta vs tors. theta energy: -8.727 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: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -96.351107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.351107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.351107 (E_RNA) where: Base-Base interactions energy: -54.589 where: short stacking energy: -29.270 Base-Backbone interact. energy: 0.151 local terms energy: -41.913118 where: bonds (distance) C4'-P energy: -8.666 bonds (distance) P-C4' energy: -9.833 flat angles C4'-P-C4' energy: -7.595 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -7.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -91.700658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.700658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.700658 (E_RNA) where: Base-Base interactions energy: -52.752 where: short stacking energy: -17.609 Base-Backbone interact. energy: -0.646 local terms energy: -38.302748 where: bonds (distance) C4'-P energy: -9.275 bonds (distance) P-C4' energy: -9.263 flat angles C4'-P-C4' energy: -10.236 flat angles P-C4'-P energy: -6.499 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: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -69.439998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.439998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.439998 (E_RNA) where: Base-Base interactions energy: -30.633 where: short stacking energy: -28.874 Base-Backbone interact. energy: -0.041 local terms energy: -38.766328 where: bonds (distance) C4'-P energy: -6.455 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -7.570 flat angles P-C4'-P energy: -5.094 tors. eta vs tors. theta energy: -9.007 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: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -81.782229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.782229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.782229 (E_RNA) where: Base-Base interactions energy: -49.912 where: short stacking energy: -20.405 Base-Backbone interact. energy: -0.010 local terms energy: -31.860025 where: bonds (distance) C4'-P energy: -7.511 bonds (distance) P-C4' energy: -10.155 flat angles C4'-P-C4' energy: -6.165 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -60.824723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.824723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.824723 (E_RNA) where: Base-Base interactions energy: -30.527 where: short stacking energy: -15.113 Base-Backbone interact. energy: -0.083 local terms energy: -30.214285 where: bonds (distance) C4'-P energy: -3.657 bonds (distance) P-C4' energy: -9.337 flat angles C4'-P-C4' energy: -8.095 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: -2.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -54.230480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.230480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.230480 (E_RNA) where: Base-Base interactions energy: -22.625 where: short stacking energy: -12.235 Base-Backbone interact. energy: -0.121 local terms energy: -31.484501 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -8.834 flat angles P-C4'-P energy: -2.216 tors. eta vs tors. theta energy: -0.805 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: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -70.801451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.801451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.801451 (E_RNA) where: Base-Base interactions energy: -40.780 where: short stacking energy: -18.716 Base-Backbone interact. energy: -0.138 local terms energy: -29.883329 where: bonds (distance) C4'-P energy: -7.817 bonds (distance) P-C4' energy: -10.138 flat angles C4'-P-C4' energy: -4.929 flat angles P-C4'-P energy: -3.272 tors. eta vs tors. theta energy: -3.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -46.961288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.961288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.961288 (E_RNA) where: Base-Base interactions energy: -19.288 where: short stacking energy: -19.288 Base-Backbone interact. energy: -0.043 local terms energy: -27.630171 where: bonds (distance) C4'-P energy: -6.233 bonds (distance) P-C4' energy: -8.000 flat angles C4'-P-C4' energy: -7.016 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: 0.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -51.244744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.244744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.244744 (E_RNA) where: Base-Base interactions energy: -11.447 where: short stacking energy: -11.447 Base-Backbone interact. energy: -0.000 local terms energy: -39.797924 where: bonds (distance) C4'-P energy: -7.867 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -8.834 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -4.915 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: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -102.052345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.052345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.052345 (E_RNA) where: Base-Base interactions energy: -63.438 where: short stacking energy: -35.208 Base-Backbone interact. energy: -0.896 local terms energy: -37.718777 where: bonds (distance) C4'-P energy: -8.231 bonds (distance) P-C4' energy: -10.045 flat angles C4'-P-C4' energy: -7.516 flat angles P-C4'-P energy: -6.604 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: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -107.483596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.483596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.483596 (E_RNA) where: Base-Base interactions energy: -69.914 where: short stacking energy: -36.682 Base-Backbone interact. energy: -0.000 local terms energy: -37.569706 where: bonds (distance) C4'-P energy: -8.393 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -7.933 flat angles P-C4'-P energy: -6.563 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: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -87.284970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.284970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.284970 (E_RNA) where: Base-Base interactions energy: -51.828 where: short stacking energy: -20.375 Base-Backbone interact. energy: 1.874 local terms energy: -37.330967 where: bonds (distance) C4'-P energy: -6.650 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -10.280 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -2.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -64.383327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.383327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.383327 (E_RNA) where: Base-Base interactions energy: -25.668 where: short stacking energy: -25.084 Base-Backbone interact. energy: -0.188 local terms energy: -38.527763 where: bonds (distance) C4'-P energy: -7.826 bonds (distance) P-C4' energy: -9.373 flat angles C4'-P-C4' energy: -9.308 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: -5.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -57.480378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.480378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.480378 (E_RNA) where: Base-Base interactions energy: -27.555 where: short stacking energy: -17.799 Base-Backbone interact. energy: -0.110 local terms energy: -29.815143 where: bonds (distance) C4'-P energy: -8.886 bonds (distance) P-C4' energy: -6.991 flat angles C4'-P-C4' energy: -6.658 flat angles P-C4'-P energy: -3.755 tors. eta vs tors. theta energy: -3.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -80.781257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.781257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.781257 (E_RNA) where: Base-Base interactions energy: -42.285 where: short stacking energy: -27.115 Base-Backbone interact. energy: -0.254 local terms energy: -38.242160 where: bonds (distance) C4'-P energy: -9.208 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -10.519 flat angles P-C4'-P energy: -5.957 tors. eta vs tors. theta energy: -5.436 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: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -60.134382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.134382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.134382 (E_RNA) where: Base-Base interactions energy: -30.644 where: short stacking energy: -17.826 Base-Backbone interact. energy: 0.165 local terms energy: -29.656022 where: bonds (distance) C4'-P energy: -5.176 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -9.427 flat angles P-C4'-P energy: -3.946 tors. eta vs tors. theta energy: -2.675 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: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -49.399849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.399849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.399849 (E_RNA) where: Base-Base interactions energy: -15.943 where: short stacking energy: -12.634 Base-Backbone interact. energy: -0.093 local terms energy: -33.363435 where: bonds (distance) C4'-P energy: -7.131 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -8.343 flat angles P-C4'-P energy: -2.464 tors. eta vs tors. theta energy: -4.978 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: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -53.449971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.449971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.449971 (E_RNA) where: Base-Base interactions energy: -22.877 where: short stacking energy: -19.358 Base-Backbone interact. energy: -0.374 local terms energy: -30.199186 where: bonds (distance) C4'-P energy: -8.761 bonds (distance) P-C4' energy: -9.517 flat angles C4'-P-C4' energy: -7.237 flat angles P-C4'-P energy: -2.636 tors. eta vs tors. theta energy: -2.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -48.603841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.603841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.603841 (E_RNA) where: Base-Base interactions energy: -23.325 where: short stacking energy: -21.920 Base-Backbone interact. energy: 0.056 local terms energy: -25.335736 where: bonds (distance) C4'-P energy: -6.265 bonds (distance) P-C4' energy: -4.619 flat angles C4'-P-C4' energy: -9.090 flat angles P-C4'-P energy: -4.975 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: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -106.039953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.039953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.039953 (E_RNA) where: Base-Base interactions energy: -58.385 where: short stacking energy: -26.375 Base-Backbone interact. energy: -0.055 local terms energy: -47.600093 where: bonds (distance) C4'-P energy: -8.670 bonds (distance) P-C4' energy: -10.390 flat angles C4'-P-C4' energy: -9.619 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -10.633 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: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -101.038046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.038046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.038046 (E_RNA) where: Base-Base interactions energy: -62.673 where: short stacking energy: -34.462 Base-Backbone interact. energy: -0.006 local terms energy: -38.359638 where: bonds (distance) C4'-P energy: -9.059 bonds (distance) P-C4' energy: -9.601 flat angles C4'-P-C4' energy: -8.645 flat angles P-C4'-P energy: -3.023 tors. eta vs tors. theta energy: -8.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -85.492933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.492933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.492933 (E_RNA) where: Base-Base interactions energy: -48.909 where: short stacking energy: -26.587 Base-Backbone interact. energy: -0.890 local terms energy: -35.693891 where: bonds (distance) C4'-P energy: -9.911 bonds (distance) P-C4' energy: -9.337 flat angles C4'-P-C4' energy: -8.583 flat angles P-C4'-P energy: -6.204 tors. eta vs tors. theta energy: -1.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -62.667564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.667564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.667564 (E_RNA) where: Base-Base interactions energy: -27.743 where: short stacking energy: -25.368 Base-Backbone interact. energy: -0.007 local terms energy: -34.917564 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -9.851 flat angles C4'-P-C4' energy: -7.040 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: -2.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -83.364139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.364139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.364139 (E_RNA) where: Base-Base interactions energy: -41.430 where: short stacking energy: -32.528 Base-Backbone interact. energy: -0.001 local terms energy: -41.932920 where: bonds (distance) C4'-P energy: -8.555 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -8.495 flat angles P-C4'-P energy: -5.411 tors. eta vs tors. theta energy: -8.359 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: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -59.908223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.908223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.908223 (E_RNA) where: Base-Base interactions energy: -29.479 where: short stacking energy: -13.822 Base-Backbone interact. energy: -0.154 local terms energy: -30.274945 where: bonds (distance) C4'-P energy: -8.624 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -3.389 flat angles P-C4'-P energy: -6.883 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: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -55.695252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.695252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.695252 (E_RNA) where: Base-Base interactions energy: -25.731 where: short stacking energy: -25.731 Base-Backbone interact. energy: -0.006 local terms energy: -29.958796 where: bonds (distance) C4'-P energy: -5.996 bonds (distance) P-C4' energy: -9.042 flat angles C4'-P-C4' energy: -10.817 flat angles P-C4'-P energy: -1.281 tors. eta vs tors. theta energy: -2.823 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: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -55.334176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.334176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.334176 (E_RNA) where: Base-Base interactions energy: -17.884 where: short stacking energy: -17.884 Base-Backbone interact. energy: -0.142 local terms energy: -37.307923 where: bonds (distance) C4'-P energy: -10.118 bonds (distance) P-C4' energy: -9.757 flat angles C4'-P-C4' energy: -9.920 flat angles P-C4'-P energy: -5.788 tors. eta vs tors. theta energy: -1.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -61.666374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.666374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.666374 (E_RNA) where: Base-Base interactions energy: -23.537 where: short stacking energy: -23.537 Base-Backbone interact. energy: -0.011 local terms energy: -38.118322 where: bonds (distance) C4'-P energy: -5.842 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -10.694 flat angles P-C4'-P energy: -5.063 tors. eta vs tors. theta energy: -5.839 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: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -49.807879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.807879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.807879 (E_RNA) where: Base-Base interactions energy: -20.787 where: short stacking energy: -20.787 Base-Backbone interact. energy: -0.285 local terms energy: -28.735885 where: bonds (distance) C4'-P energy: -7.644 bonds (distance) P-C4' energy: -8.718 flat angles C4'-P-C4' energy: -5.996 flat angles P-C4'-P energy: -5.069 tors. eta vs tors. theta energy: -1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -106.541998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.541998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.541998 (E_RNA) where: Base-Base interactions energy: -60.800 where: short stacking energy: -31.110 Base-Backbone interact. energy: -0.002 local terms energy: -45.740612 where: bonds (distance) C4'-P energy: -8.560 bonds (distance) P-C4' energy: -7.448 flat angles C4'-P-C4' energy: -9.787 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -10.974 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: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -109.456797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.456797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.456797 (E_RNA) where: Base-Base interactions energy: -63.681 where: short stacking energy: -32.542 Base-Backbone interact. energy: -0.012 local terms energy: -45.763672 where: bonds (distance) C4'-P energy: -10.740 bonds (distance) P-C4' energy: -9.594 flat angles C4'-P-C4' energy: -9.712 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -8.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -95.550177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.550177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.550177 (E_RNA) where: Base-Base interactions energy: -54.469 where: short stacking energy: -28.983 Base-Backbone interact. energy: -0.001 local terms energy: -41.080198 where: bonds (distance) C4'-P energy: -9.325 bonds (distance) P-C4' energy: -9.721 flat angles C4'-P-C4' energy: -8.722 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -5.542 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: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -67.190200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.190200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.190200 (E_RNA) where: Base-Base interactions energy: -31.699 where: short stacking energy: -27.561 Base-Backbone interact. energy: -0.122 local terms energy: -35.368781 where: bonds (distance) C4'-P energy: -6.588 bonds (distance) P-C4' energy: -9.443 flat angles C4'-P-C4' energy: -7.606 flat angles P-C4'-P energy: -4.476 tors. eta vs tors. theta energy: -7.255 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: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -81.777912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.777912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.777912 (E_RNA) where: Base-Base interactions energy: -46.635 where: short stacking energy: -29.467 Base-Backbone interact. energy: -0.057 local terms energy: -35.085087 where: bonds (distance) C4'-P energy: -5.776 bonds (distance) P-C4' energy: -8.840 flat angles C4'-P-C4' energy: -8.371 flat angles P-C4'-P energy: -3.526 tors. eta vs tors. theta energy: -8.573 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: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -56.947364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.947364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.947364 (E_RNA) where: Base-Base interactions energy: -21.918 where: short stacking energy: -20.861 Base-Backbone interact. energy: -0.004 local terms energy: -35.026105 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -9.500 flat angles C4'-P-C4' energy: -4.293 flat angles P-C4'-P energy: -5.659 tors. eta vs tors. theta energy: -5.973 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: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -67.665927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.665927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.665927 (E_RNA) where: Base-Base interactions energy: -35.462 where: short stacking energy: -12.188 Base-Backbone interact. energy: -0.002 local terms energy: -32.202137 where: bonds (distance) C4'-P energy: -8.562 bonds (distance) P-C4' energy: -9.041 flat angles C4'-P-C4' energy: -8.937 flat angles P-C4'-P energy: -2.111 tors. eta vs tors. theta energy: -3.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -68.779130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.779130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.779130 (E_RNA) where: Base-Base interactions energy: -45.117 where: short stacking energy: -14.556 Base-Backbone interact. energy: -0.200 local terms energy: -23.462339 where: bonds (distance) C4'-P energy: -7.888 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -3.400 flat angles P-C4'-P energy: -2.086 tors. eta vs tors. theta energy: -0.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -53.920455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.920455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.920455 (E_RNA) where: Base-Base interactions energy: -18.955 where: short stacking energy: -15.281 Base-Backbone interact. energy: -0.069 local terms energy: -34.896486 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -9.803 flat angles C4'-P-C4' energy: -6.058 flat angles P-C4'-P energy: -6.318 tors. eta vs tors. theta energy: -3.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -48.322896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.322896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.322896 (E_RNA) where: Base-Base interactions energy: -22.928 where: short stacking energy: -21.969 Base-Backbone interact. energy: -0.566 local terms energy: -24.829055 where: bonds (distance) C4'-P energy: -4.568 bonds (distance) P-C4' energy: -6.745 flat angles C4'-P-C4' energy: -9.069 flat angles P-C4'-P energy: -3.790 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: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -103.878411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.878411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.878411 (E_RNA) where: Base-Base interactions energy: -62.999 where: short stacking energy: -27.938 Base-Backbone interact. energy: -0.252 local terms energy: -40.627723 where: bonds (distance) C4'-P energy: -7.288 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -9.722 flat angles P-C4'-P energy: -4.899 tors. eta vs tors. theta energy: -8.292 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: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -100.116388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.116388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.116388 (E_RNA) where: Base-Base interactions energy: -55.892 where: short stacking energy: -35.124 Base-Backbone interact. energy: -0.000 local terms energy: -44.224583 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -8.711 flat angles C4'-P-C4' energy: -9.810 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -9.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -98.955678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.955678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.955678 (E_RNA) where: Base-Base interactions energy: -63.178 where: short stacking energy: -28.642 Base-Backbone interact. energy: -0.004 local terms energy: -35.774321 where: bonds (distance) C4'-P energy: -7.620 bonds (distance) P-C4' energy: -9.965 flat angles C4'-P-C4' energy: -6.185 flat angles P-C4'-P energy: -3.736 tors. eta vs tors. theta energy: -8.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -81.815127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.815127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.815127 (E_RNA) where: Base-Base interactions energy: -50.965 where: short stacking energy: -18.833 Base-Backbone interact. energy: -0.561 local terms energy: -30.289018 where: bonds (distance) C4'-P energy: -5.694 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -6.039 flat angles P-C4'-P energy: -6.464 tors. eta vs tors. theta energy: -2.135 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: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -59.944242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.944242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.944242 (E_RNA) where: Base-Base interactions energy: -27.559 where: short stacking energy: -27.559 Base-Backbone interact. energy: -0.001 local terms energy: -32.384365 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -6.425 flat angles C4'-P-C4' energy: -6.059 flat angles P-C4'-P energy: -4.578 tors. eta vs tors. theta energy: -5.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -76.893173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.893173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.893173 (E_RNA) where: Base-Base interactions energy: -51.040 where: short stacking energy: -21.398 Base-Backbone interact. energy: -0.126 local terms energy: -25.727643 where: bonds (distance) C4'-P energy: -8.568 bonds (distance) P-C4' energy: -6.611 flat angles C4'-P-C4' energy: -8.543 flat angles P-C4'-P energy: 0.606 tors. eta vs tors. theta energy: -2.612 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: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -50.448346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.448346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.448346 (E_RNA) where: Base-Base interactions energy: -17.724 where: short stacking energy: -13.369 Base-Backbone interact. energy: -0.087 local terms energy: -32.638161 where: bonds (distance) C4'-P energy: -8.054 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -7.854 flat angles P-C4'-P energy: -5.537 tors. eta vs tors. theta energy: -3.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -51.436779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.436779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.436779 (E_RNA) where: Base-Base interactions energy: -22.699 where: short stacking energy: -14.988 Base-Backbone interact. energy: -0.542 local terms energy: -28.195487 where: bonds (distance) C4'-P energy: -6.456 bonds (distance) P-C4' energy: -7.601 flat angles C4'-P-C4' energy: -10.499 flat angles P-C4'-P energy: -1.989 tors. eta vs tors. theta energy: -1.651 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: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -49.141857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.141857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.141857 (E_RNA) where: Base-Base interactions energy: -15.313 where: short stacking energy: -13.937 Base-Backbone interact. energy: -0.063 local terms energy: -33.765606 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -6.359 flat angles C4'-P-C4' energy: -9.124 flat angles P-C4'-P energy: -5.903 tors. eta vs tors. theta energy: -1.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -50.180253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.180253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.180253 (E_RNA) where: Base-Base interactions energy: -14.852 where: short stacking energy: -14.852 Base-Backbone interact. energy: -0.002 local terms energy: -35.326541 where: bonds (distance) C4'-P energy: -8.392 bonds (distance) P-C4' energy: -9.803 flat angles C4'-P-C4' energy: -5.165 flat angles P-C4'-P energy: -5.633 tors. eta vs tors. theta energy: -6.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -109.230357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.230357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.230357 (E_RNA) where: Base-Base interactions energy: -64.234 where: short stacking energy: -34.438 Base-Backbone interact. energy: -0.010 local terms energy: -44.986731 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -10.948 flat angles P-C4'-P energy: -4.152 tors. eta vs tors. theta energy: -8.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -95.545685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.545685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.545685 (E_RNA) where: Base-Base interactions energy: -56.929 where: short stacking energy: -29.929 Base-Backbone interact. energy: -0.002 local terms energy: -38.614968 where: bonds (distance) C4'-P energy: -9.221 bonds (distance) P-C4' energy: -9.886 flat angles C4'-P-C4' energy: -8.675 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: -3.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -91.043850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.043850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.043850 (E_RNA) where: Base-Base interactions energy: -52.859 where: short stacking energy: -23.010 Base-Backbone interact. energy: -1.105 local terms energy: -37.079628 where: bonds (distance) C4'-P energy: -8.712 bonds (distance) P-C4' energy: -8.187 flat angles C4'-P-C4' energy: -7.506 flat angles P-C4'-P energy: -6.670 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: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -96.542888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.542888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.542888 (E_RNA) where: Base-Base interactions energy: -55.804 where: short stacking energy: -31.676 Base-Backbone interact. energy: -1.893 local terms energy: -38.845719 where: bonds (distance) C4'-P energy: -7.461 bonds (distance) P-C4' energy: -9.662 flat angles C4'-P-C4' energy: -8.219 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -6.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -86.846847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.846847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.846847 (E_RNA) where: Base-Base interactions energy: -49.254 where: short stacking energy: -25.138 Base-Backbone interact. energy: -0.070 local terms energy: -37.522805 where: bonds (distance) C4'-P energy: -7.010 bonds (distance) P-C4' energy: -11.116 flat angles C4'-P-C4' energy: -6.539 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: -5.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -73.607843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.607843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.607843 (E_RNA) where: Base-Base interactions energy: -48.826 where: short stacking energy: -23.736 Base-Backbone interact. energy: -0.005 local terms energy: -24.776602 where: bonds (distance) C4'-P energy: -6.927 bonds (distance) P-C4' energy: -6.027 flat angles C4'-P-C4' energy: -3.757 flat angles P-C4'-P energy: -6.516 tors. eta vs tors. theta energy: -1.549 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: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -65.011134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.011134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.011134 (E_RNA) where: Base-Base interactions energy: -28.546 where: short stacking energy: -21.790 Base-Backbone interact. energy: -1.427 local terms energy: -35.038811 where: bonds (distance) C4'-P energy: -8.136 bonds (distance) P-C4' energy: -9.453 flat angles C4'-P-C4' energy: -9.635 flat angles P-C4'-P energy: -3.143 tors. eta vs tors. theta energy: -4.671 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: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -53.378135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.378135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.378135 (E_RNA) where: Base-Base interactions energy: -21.525 where: short stacking energy: -15.058 Base-Backbone interact. energy: -0.002 local terms energy: -31.851665 where: bonds (distance) C4'-P energy: -5.212 bonds (distance) P-C4' energy: -8.760 flat angles C4'-P-C4' energy: -8.453 flat angles P-C4'-P energy: -4.543 tors. eta vs tors. theta energy: -4.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -48.639633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.639633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.639633 (E_RNA) where: Base-Base interactions energy: -13.023 where: short stacking energy: -13.023 Base-Backbone interact. energy: 0.441 local terms energy: -36.057617 where: bonds (distance) C4'-P energy: -9.895 bonds (distance) P-C4' energy: -10.906 flat angles C4'-P-C4' energy: -7.645 flat angles P-C4'-P energy: -2.408 tors. eta vs tors. theta energy: -5.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -56.241927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.241927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.241927 (E_RNA) where: Base-Base interactions energy: -23.016 where: short stacking energy: -19.559 Base-Backbone interact. energy: -0.025 local terms energy: -33.200004 where: bonds (distance) C4'-P energy: -8.119 bonds (distance) P-C4' energy: -10.645 flat angles C4'-P-C4' energy: -8.894 flat angles P-C4'-P energy: -2.213 tors. eta vs tors. theta energy: -3.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -106.509272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.509272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.509272 (E_RNA) where: Base-Base interactions energy: -63.205 where: short stacking energy: -30.513 Base-Backbone interact. energy: -0.063 local terms energy: -43.240589 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -11.088 flat angles C4'-P-C4' energy: -9.395 flat angles P-C4'-P energy: -5.000 tors. eta vs tors. theta energy: -7.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -99.640879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.640879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.640879 (E_RNA) where: Base-Base interactions energy: -60.572 where: short stacking energy: -29.750 Base-Backbone interact. energy: -0.091 local terms energy: -38.977472 where: bonds (distance) C4'-P energy: -7.266 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -8.894 flat angles P-C4'-P energy: -4.853 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -98.477400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.477400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.477400 (E_RNA) where: Base-Base interactions energy: -60.052 where: short stacking energy: -28.912 Base-Backbone interact. energy: -0.004 local terms energy: -38.421069 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -10.042 flat angles C4'-P-C4' energy: -9.559 flat angles P-C4'-P energy: -5.138 tors. eta vs tors. theta energy: -3.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -94.408736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.408736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.408736 (E_RNA) where: Base-Base interactions energy: -56.561 where: short stacking energy: -25.759 Base-Backbone interact. energy: 0.581 local terms energy: -38.428619 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -8.724 flat angles C4'-P-C4' energy: -8.166 flat angles P-C4'-P energy: -7.023 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: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -91.864565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.864565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.864565 (E_RNA) where: Base-Base interactions energy: -56.434 where: short stacking energy: -29.336 Base-Backbone interact. energy: -0.002 local terms energy: -35.428740 where: bonds (distance) C4'-P energy: -7.247 bonds (distance) P-C4' energy: -6.635 flat angles C4'-P-C4' energy: -7.135 flat angles P-C4'-P energy: -4.625 tors. eta vs tors. theta energy: -9.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -56.152621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.152621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.152621 (E_RNA) where: Base-Base interactions energy: -22.682 where: short stacking energy: -19.559 Base-Backbone interact. energy: -0.096 local terms energy: -33.374156 where: bonds (distance) C4'-P energy: -8.289 bonds (distance) P-C4' energy: -8.598 flat angles C4'-P-C4' energy: -8.281 flat angles P-C4'-P energy: -4.995 tors. eta vs tors. theta energy: -3.211 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: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -55.026899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.026899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.026899 (E_RNA) where: Base-Base interactions energy: -23.992 where: short stacking energy: -23.992 Base-Backbone interact. energy: -0.074 local terms energy: -30.961327 where: bonds (distance) C4'-P energy: -8.704 bonds (distance) P-C4' energy: -6.582 flat angles C4'-P-C4' energy: -7.214 flat angles P-C4'-P energy: -3.795 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: 439 Temperature: 1.250000 Total energy: -58.677491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.677491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.677491 (E_RNA) where: Base-Base interactions energy: -23.276 where: short stacking energy: -22.488 Base-Backbone interact. energy: -0.023 local terms energy: -35.377868 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -9.757 flat angles C4'-P-C4' energy: -9.585 flat angles P-C4'-P energy: -3.181 tors. eta vs tors. theta energy: -2.499 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: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -50.129940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.129940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.129940 (E_RNA) where: Base-Base interactions energy: -16.286 where: short stacking energy: -16.286 Base-Backbone interact. energy: -0.010 local terms energy: -33.833617 where: bonds (distance) C4'-P energy: -5.942 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -7.747 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -2.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -50.897766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.897766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.897766 (E_RNA) where: Base-Base interactions energy: -21.752 where: short stacking energy: -11.293 Base-Backbone interact. energy: -0.179 local terms energy: -28.967232 where: bonds (distance) C4'-P energy: -8.976 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -8.548 flat angles P-C4'-P energy: -2.646 tors. eta vs tors. theta energy: 0.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -104.804059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.804059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.804059 (E_RNA) where: Base-Base interactions energy: -63.123 where: short stacking energy: -32.117 Base-Backbone interact. energy: -0.156 local terms energy: -41.525040 where: bonds (distance) C4'-P energy: -7.482 bonds (distance) P-C4' energy: -9.307 flat angles C4'-P-C4' energy: -9.302 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -8.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -101.067176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.067176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.067176 (E_RNA) where: Base-Base interactions energy: -62.917 where: short stacking energy: -32.320 Base-Backbone interact. energy: -0.220 local terms energy: -37.931044 where: bonds (distance) C4'-P energy: -6.368 bonds (distance) P-C4' energy: -8.392 flat angles C4'-P-C4' energy: -9.834 flat angles P-C4'-P energy: -5.403 tors. eta vs tors. theta energy: -7.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -96.298531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.298531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.298531 (E_RNA) where: Base-Base interactions energy: -55.200 where: short stacking energy: -26.140 Base-Backbone interact. energy: -0.584 local terms energy: -40.514945 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -8.065 flat angles C4'-P-C4' energy: -9.210 flat angles P-C4'-P energy: -4.476 tors. eta vs tors. theta energy: -9.270 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: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -93.748782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.748782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.748782 (E_RNA) where: Base-Base interactions energy: -53.468 where: short stacking energy: -30.465 Base-Backbone interact. energy: -0.012 local terms energy: -40.269294 where: bonds (distance) C4'-P energy: -10.417 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -10.213 flat angles P-C4'-P energy: -3.372 tors. eta vs tors. theta energy: -8.385 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: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -57.229757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.229757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.229757 (E_RNA) where: Base-Base interactions energy: -24.988 where: short stacking energy: -22.934 Base-Backbone interact. energy: -0.070 local terms energy: -32.171929 where: bonds (distance) C4'-P energy: -4.865 bonds (distance) P-C4' energy: -8.565 flat angles C4'-P-C4' energy: -7.547 flat angles P-C4'-P energy: -5.945 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -92.014457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.014457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.014457 (E_RNA) where: Base-Base interactions energy: -58.004 where: short stacking energy: -30.495 Base-Backbone interact. energy: -0.002 local terms energy: -34.008318 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -9.414 flat angles C4'-P-C4' energy: -5.345 flat angles P-C4'-P energy: -3.790 tors. eta vs tors. theta energy: -5.831 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: 440 Temperature: 1.200000 Total energy: -59.644079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.644079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.644079 (E_RNA) where: Base-Base interactions energy: -22.758 where: short stacking energy: -22.758 Base-Backbone interact. energy: -0.106 local terms energy: -36.780188 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -8.686 flat angles C4'-P-C4' energy: -9.168 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -2.500 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: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -55.820300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.820300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.820300 (E_RNA) where: Base-Base interactions energy: -28.545 where: short stacking energy: -19.372 Base-Backbone interact. energy: -0.121 local terms energy: -27.154160 where: bonds (distance) C4'-P energy: -6.878 bonds (distance) P-C4' energy: -9.514 flat angles C4'-P-C4' energy: -7.497 flat angles P-C4'-P energy: -3.612 tors. eta vs tors. theta energy: 0.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -49.942805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.942805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.942805 (E_RNA) where: Base-Base interactions energy: -22.728 where: short stacking energy: -13.996 Base-Backbone interact. energy: -0.331 local terms energy: -26.883116 where: bonds (distance) C4'-P energy: -7.126 bonds (distance) P-C4' energy: -8.150 flat angles C4'-P-C4' energy: -1.524 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: -2.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -46.119792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.119792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.119792 (E_RNA) where: Base-Base interactions energy: -15.237 where: short stacking energy: -14.159 Base-Backbone interact. energy: -0.007 local terms energy: -30.875021 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -6.701 flat angles C4'-P-C4' energy: -7.821 flat angles P-C4'-P energy: -4.542 tors. eta vs tors. theta energy: -2.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -109.065686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.065686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.065686 (E_RNA) where: Base-Base interactions energy: -64.424 where: short stacking energy: -32.769 Base-Backbone interact. energy: -0.025 local terms energy: -44.616788 where: bonds (distance) C4'-P energy: -8.058 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -10.451 flat angles P-C4'-P energy: -5.474 tors. eta vs tors. theta energy: -9.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -102.155163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.155163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.155163 (E_RNA) where: Base-Base interactions energy: -62.638 where: short stacking energy: -33.097 Base-Backbone interact. energy: -0.198 local terms energy: -39.318599 where: bonds (distance) C4'-P energy: -6.960 bonds (distance) P-C4' energy: -8.364 flat angles C4'-P-C4' energy: -9.856 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -94.788045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.788045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.788045 (E_RNA) where: Base-Base interactions energy: -54.215 where: short stacking energy: -23.173 Base-Backbone interact. energy: -0.070 local terms energy: -40.503102 where: bonds (distance) C4'-P energy: -6.883 bonds (distance) P-C4' energy: -10.863 flat angles C4'-P-C4' energy: -9.620 flat angles P-C4'-P energy: -4.905 tors. eta vs tors. theta energy: -8.232 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: 441 Temperature: 1.050000 Total energy: -65.346192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.346192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.346192 (E_RNA) where: Base-Base interactions energy: -27.815 where: short stacking energy: -22.020 Base-Backbone interact. energy: -0.014 local terms energy: -37.516720 where: bonds (distance) C4'-P energy: -10.131 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -6.011 flat angles P-C4'-P energy: -3.396 tors. eta vs tors. theta energy: -7.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -68.679428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.679428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.679428 (E_RNA) where: Base-Base interactions energy: -32.683 where: short stacking energy: -28.792 Base-Backbone interact. energy: -0.000 local terms energy: -35.995938 where: bonds (distance) C4'-P energy: -5.957 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -8.621 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -5.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -57.845644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.845644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.845644 (E_RNA) where: Base-Base interactions energy: -28.621 where: short stacking energy: -16.701 Base-Backbone interact. energy: -1.294 local terms energy: -27.930444 where: bonds (distance) C4'-P energy: -8.285 bonds (distance) P-C4' energy: -9.506 flat angles C4'-P-C4' energy: -8.060 flat angles P-C4'-P energy: -5.519 tors. eta vs tors. theta energy: 3.440 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: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -61.105642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.105642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.105642 (E_RNA) where: Base-Base interactions energy: -24.420 where: short stacking energy: -24.404 Base-Backbone interact. energy: -0.017 local terms energy: -36.668917 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -7.725 flat angles C4'-P-C4' energy: -7.659 flat angles P-C4'-P energy: -6.797 tors. eta vs tors. theta energy: -6.084 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: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -62.661357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.661357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.661357 (E_RNA) where: Base-Base interactions energy: -31.197 where: short stacking energy: -24.203 Base-Backbone interact. energy: -0.324 local terms energy: -31.140047 where: bonds (distance) C4'-P energy: -5.266 bonds (distance) P-C4' energy: -6.845 flat angles C4'-P-C4' energy: -7.163 flat angles P-C4'-P energy: -5.039 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: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -53.553189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.553189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.553189 (E_RNA) where: Base-Base interactions energy: -20.334 where: short stacking energy: -11.454 Base-Backbone interact. energy: -0.205 local terms energy: -33.014279 where: bonds (distance) C4'-P energy: -7.490 bonds (distance) P-C4' energy: -10.080 flat angles C4'-P-C4' energy: -7.865 flat angles P-C4'-P energy: -7.663 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: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -48.622895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.622895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.622895 (E_RNA) where: Base-Base interactions energy: -24.291 where: short stacking energy: -19.219 Base-Backbone interact. energy: -0.369 local terms energy: -23.963425 where: bonds (distance) C4'-P energy: -5.048 bonds (distance) P-C4' energy: -6.414 flat angles C4'-P-C4' energy: -8.932 flat angles P-C4'-P energy: -3.085 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: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -106.810557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.810557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.810557 (E_RNA) where: Base-Base interactions energy: -64.174 where: short stacking energy: -32.316 Base-Backbone interact. energy: -0.001 local terms energy: -42.635541 where: bonds (distance) C4'-P energy: -7.334 bonds (distance) P-C4' energy: -10.230 flat angles C4'-P-C4' energy: -9.149 flat angles P-C4'-P energy: -6.065 tors. eta vs tors. theta energy: -9.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -94.371059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.371059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.371059 (E_RNA) where: Base-Base interactions energy: -59.387 where: short stacking energy: -27.886 Base-Backbone interact. energy: -0.409 local terms energy: -34.575340 where: bonds (distance) C4'-P energy: -8.235 bonds (distance) P-C4' energy: -8.886 flat angles C4'-P-C4' energy: -8.005 flat angles P-C4'-P energy: -5.197 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: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -81.753328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.753328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.753328 (E_RNA) where: Base-Base interactions energy: -43.526 where: short stacking energy: -31.698 Base-Backbone interact. energy: -0.003 local terms energy: -38.224098 where: bonds (distance) C4'-P energy: -7.142 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -8.169 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -7.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -74.599522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.599522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.599522 (E_RNA) where: Base-Base interactions energy: -38.726 where: short stacking energy: -16.887 Base-Backbone interact. energy: -0.935 local terms energy: -34.938425 where: bonds (distance) C4'-P energy: -7.427 bonds (distance) P-C4' energy: -10.652 flat angles C4'-P-C4' energy: -7.457 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -2.659 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: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -69.553259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.553259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.553259 (E_RNA) where: Base-Base interactions energy: -28.705 where: short stacking energy: -22.054 Base-Backbone interact. energy: -0.030 local terms energy: -40.817647 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -10.852 flat angles C4'-P-C4' energy: -8.130 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -4.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -60.465264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.465264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.465264 (E_RNA) where: Base-Base interactions energy: -24.330 where: short stacking energy: -19.885 Base-Backbone interact. energy: -0.071 local terms energy: -36.064657 where: bonds (distance) C4'-P energy: -7.809 bonds (distance) P-C4' energy: -10.218 flat angles C4'-P-C4' energy: -8.392 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -2.953 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: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -55.797707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.797707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.797707 (E_RNA) where: Base-Base interactions energy: -29.647 where: short stacking energy: -14.438 Base-Backbone interact. energy: -0.133 local terms energy: -26.017465 where: bonds (distance) C4'-P energy: -8.211 bonds (distance) P-C4' energy: -7.873 flat angles C4'-P-C4' energy: -8.017 flat angles P-C4'-P energy: -3.530 tors. eta vs tors. theta energy: 1.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -60.721856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.721856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.721856 (E_RNA) where: Base-Base interactions energy: -26.946 where: short stacking energy: -22.744 Base-Backbone interact. energy: -0.533 local terms energy: -33.243462 where: bonds (distance) C4'-P energy: -5.843 bonds (distance) P-C4' energy: -9.901 flat angles C4'-P-C4' energy: -7.216 flat angles P-C4'-P energy: -6.067 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: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -50.167644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.167644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.167644 (E_RNA) where: Base-Base interactions energy: -16.237 where: short stacking energy: -9.803 Base-Backbone interact. energy: -0.689 local terms energy: -33.241988 where: bonds (distance) C4'-P energy: -9.440 bonds (distance) P-C4' energy: -9.914 flat angles C4'-P-C4' energy: -4.755 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -2.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -52.549168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.549168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.549168 (E_RNA) where: Base-Base interactions energy: -24.159 where: short stacking energy: -19.343 Base-Backbone interact. energy: -0.188 local terms energy: -28.201584 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -5.873 flat angles C4'-P-C4' energy: -6.830 flat angles P-C4'-P energy: -2.908 tors. eta vs tors. theta energy: -2.501 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: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -107.855940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.855940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.855940 (E_RNA) where: Base-Base interactions energy: -61.899 where: short stacking energy: -32.817 Base-Backbone interact. energy: -0.041 local terms energy: -45.915023 where: bonds (distance) C4'-P energy: -8.534 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -9.668 flat angles P-C4'-P energy: -6.587 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: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -96.534526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.534526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.534526 (E_RNA) where: Base-Base interactions energy: -55.187 where: short stacking energy: -26.949 Base-Backbone interact. energy: -0.105 local terms energy: -41.241976 where: bonds (distance) C4'-P energy: -7.006 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -9.408 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -6.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -80.132597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.132597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.132597 (E_RNA) where: Base-Base interactions energy: -41.724 where: short stacking energy: -28.903 Base-Backbone interact. energy: -0.003 local terms energy: -38.405478 where: bonds (distance) C4'-P energy: -8.873 bonds (distance) P-C4' energy: -7.821 flat angles C4'-P-C4' energy: -7.175 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -5.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -69.620502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.620502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.620502 (E_RNA) where: Base-Base interactions energy: -33.058 where: short stacking energy: -28.719 Base-Backbone interact. energy: -0.006 local terms energy: -36.555885 where: bonds (distance) C4'-P energy: -5.768 bonds (distance) P-C4' energy: -8.263 flat angles C4'-P-C4' energy: -8.837 flat angles P-C4'-P energy: -5.730 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: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -64.763023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.763023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.763023 (E_RNA) where: Base-Base interactions energy: -28.505 where: short stacking energy: -23.805 Base-Backbone interact. energy: -0.083 local terms energy: -36.175123 where: bonds (distance) C4'-P energy: -8.348 bonds (distance) P-C4' energy: -7.340 flat angles C4'-P-C4' energy: -9.901 flat angles P-C4'-P energy: -5.708 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: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -57.751842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.751842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.751842 (E_RNA) where: Base-Base interactions energy: -24.074 where: short stacking energy: -24.074 Base-Backbone interact. energy: -0.016 local terms energy: -33.661220 where: bonds (distance) C4'-P energy: -2.324 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -8.893 flat angles P-C4'-P energy: -5.608 tors. eta vs tors. theta energy: -6.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -60.019266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.019266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.019266 (E_RNA) where: Base-Base interactions energy: -29.467 where: short stacking energy: -16.121 Base-Backbone interact. energy: -0.021 local terms energy: -30.530749 where: bonds (distance) C4'-P energy: -9.059 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -7.124 flat angles P-C4'-P energy: -3.451 tors. eta vs tors. theta energy: -0.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -60.910561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.910561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.910561 (E_RNA) where: Base-Base interactions energy: -17.635 where: short stacking energy: -17.635 Base-Backbone interact. energy: 1.877 local terms energy: -45.152827 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -10.476 flat angles P-C4'-P energy: -7.662 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: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -55.794609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.794609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.794609 (E_RNA) where: Base-Base interactions energy: -24.788 where: short stacking energy: -13.053 Base-Backbone interact. energy: -0.002 local terms energy: -31.004150 where: bonds (distance) C4'-P energy: -8.206 bonds (distance) P-C4' energy: -8.996 flat angles C4'-P-C4' energy: -6.727 flat angles P-C4'-P energy: -3.855 tors. eta vs tors. theta energy: -3.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -56.585244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.585244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.585244 (E_RNA) where: Base-Base interactions energy: -27.841 where: short stacking energy: -22.596 Base-Backbone interact. energy: -0.011 local terms energy: -28.733174 where: bonds (distance) C4'-P energy: -7.797 bonds (distance) P-C4' energy: -9.267 flat angles C4'-P-C4' energy: -3.763 flat angles P-C4'-P energy: -4.971 tors. eta vs tors. theta energy: -2.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -98.086975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.086975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.086975 (E_RNA) where: Base-Base interactions energy: -57.511 where: short stacking energy: -27.388 Base-Backbone interact. energy: -0.033 local terms energy: -40.543063 where: bonds (distance) C4'-P energy: -8.526 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -9.618 flat angles P-C4'-P energy: -6.038 tors. eta vs tors. theta energy: -5.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -100.384891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.384891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.384891 (E_RNA) where: Base-Base interactions energy: -62.926 where: short stacking energy: -33.396 Base-Backbone interact. energy: -0.001 local terms energy: -37.458202 where: bonds (distance) C4'-P energy: -4.695 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -6.645 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -10.817 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: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -64.594447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.594447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.594447 (E_RNA) where: Base-Base interactions energy: -24.273 where: short stacking energy: -24.273 Base-Backbone interact. energy: -0.000 local terms energy: -40.321410 where: bonds (distance) C4'-P energy: -8.508 bonds (distance) P-C4' energy: -8.598 flat angles C4'-P-C4' energy: -8.419 flat angles P-C4'-P energy: -6.445 tors. eta vs tors. theta energy: -8.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -64.823865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.823865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.823865 (E_RNA) where: Base-Base interactions energy: -26.102 where: short stacking energy: -22.426 Base-Backbone interact. energy: -0.000 local terms energy: -38.721926 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -7.749 flat angles P-C4'-P energy: -4.783 tors. eta vs tors. theta energy: -6.526 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: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -65.325324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.325324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.325324 (E_RNA) where: Base-Base interactions energy: -29.947 where: short stacking energy: -29.401 Base-Backbone interact. energy: -0.172 local terms energy: -35.206926 where: bonds (distance) C4'-P energy: -9.630 bonds (distance) P-C4' energy: -8.131 flat angles C4'-P-C4' energy: -9.880 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: -2.224 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: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -55.726360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.726360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.726360 (E_RNA) where: Base-Base interactions energy: -26.547 where: short stacking energy: -13.233 Base-Backbone interact. energy: 1.262 local terms energy: -30.441972 where: bonds (distance) C4'-P energy: -9.226 bonds (distance) P-C4' energy: -9.752 flat angles C4'-P-C4' energy: -3.145 flat angles P-C4'-P energy: -5.671 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: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -53.266553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.266553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.266553 (E_RNA) where: Base-Base interactions energy: -21.470 where: short stacking energy: -15.497 Base-Backbone interact. energy: -0.025 local terms energy: -31.770942 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -9.386 flat angles C4'-P-C4' energy: -5.984 flat angles P-C4'-P energy: -5.978 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: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -67.902988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.902988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.902988 (E_RNA) where: Base-Base interactions energy: -32.467 where: short stacking energy: -24.911 Base-Backbone interact. energy: -0.001 local terms energy: -35.435348 where: bonds (distance) C4'-P energy: -7.093 bonds (distance) P-C4' energy: -9.975 flat angles C4'-P-C4' energy: -8.270 flat angles P-C4'-P energy: -4.840 tors. eta vs tors. theta energy: -5.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -55.445782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.445782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.445782 (E_RNA) where: Base-Base interactions energy: -18.770 where: short stacking energy: -16.621 Base-Backbone interact. energy: -0.053 local terms energy: -36.622441 where: bonds (distance) C4'-P energy: -8.563 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -10.334 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -2.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -57.719155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.719155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.719155 (E_RNA) where: Base-Base interactions energy: -24.819 where: short stacking energy: -24.819 Base-Backbone interact. energy: -0.000 local terms energy: -32.899864 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -10.920 flat angles C4'-P-C4' energy: -10.582 flat angles P-C4'-P energy: -0.621 tors. eta vs tors. theta energy: -0.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -106.481739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.481739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.481739 (E_RNA) where: Base-Base interactions energy: -66.242 where: short stacking energy: -33.721 Base-Backbone interact. energy: -0.041 local terms energy: -40.199057 where: bonds (distance) C4'-P energy: -9.166 bonds (distance) P-C4' energy: -7.537 flat angles C4'-P-C4' energy: -8.854 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -7.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -66.297197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.297197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.297197 (E_RNA) where: Base-Base interactions energy: -24.657 where: short stacking energy: -24.657 Base-Backbone interact. energy: -0.072 local terms energy: -41.568461 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -9.622 flat angles C4'-P-C4' energy: -9.088 flat angles P-C4'-P energy: -6.279 tors. eta vs tors. theta energy: -6.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -92.898076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.898076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.898076 (E_RNA) where: Base-Base interactions energy: -55.434 where: short stacking energy: -24.514 Base-Backbone interact. energy: -0.620 local terms energy: -36.843756 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -10.168 flat angles C4'-P-C4' energy: -6.738 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: -3.331 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: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -76.365522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.365522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.365522 (E_RNA) where: Base-Base interactions energy: -36.595 where: short stacking energy: -35.003 Base-Backbone interact. energy: -0.000 local terms energy: -39.770870 where: bonds (distance) C4'-P energy: -7.138 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -9.880 flat angles P-C4'-P energy: -3.663 tors. eta vs tors. theta energy: -8.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -76.040555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.040555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.040555 (E_RNA) where: Base-Base interactions energy: -40.444 where: short stacking energy: -21.551 Base-Backbone interact. energy: -0.091 local terms energy: -35.505880 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -9.652 flat angles P-C4'-P energy: -3.482 tors. eta vs tors. theta energy: -2.708 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: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -54.181877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.181877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.181877 (E_RNA) where: Base-Base interactions energy: -19.183 where: short stacking energy: -18.096 Base-Backbone interact. energy: -0.013 local terms energy: -34.985265 where: bonds (distance) C4'-P energy: -8.145 bonds (distance) P-C4' energy: -9.603 flat angles C4'-P-C4' energy: -7.482 flat angles P-C4'-P energy: -5.173 tors. eta vs tors. theta energy: -4.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -56.431723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.431723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.431723 (E_RNA) where: Base-Base interactions energy: -28.030 where: short stacking energy: -14.346 Base-Backbone interact. energy: -0.179 local terms energy: -28.222168 where: bonds (distance) C4'-P energy: -10.003 bonds (distance) P-C4' energy: -7.945 flat angles C4'-P-C4' energy: -5.922 flat angles P-C4'-P energy: -4.961 tors. eta vs tors. theta energy: 0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -62.292712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.292712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.292712 (E_RNA) where: Base-Base interactions energy: -23.439 where: short stacking energy: -23.439 Base-Backbone interact. energy: 2.023 local terms energy: -40.876843 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -7.808 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -5.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -50.638593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.638593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.638593 (E_RNA) where: Base-Base interactions energy: -21.538 where: short stacking energy: -21.538 Base-Backbone interact. energy: -0.045 local terms energy: -29.055976 where: bonds (distance) C4'-P energy: -7.772 bonds (distance) P-C4' energy: -9.975 flat angles C4'-P-C4' energy: -6.861 flat angles P-C4'-P energy: -3.783 tors. eta vs tors. theta energy: -0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -47.065299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.065299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.065299 (E_RNA) where: Base-Base interactions energy: -15.736 where: short stacking energy: -15.496 Base-Backbone interact. energy: -0.151 local terms energy: -31.178898 where: bonds (distance) C4'-P energy: -8.533 bonds (distance) P-C4' energy: -8.080 flat angles C4'-P-C4' energy: -7.468 flat angles P-C4'-P energy: -3.812 tors. eta vs tors. theta energy: -3.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -109.710056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.710056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.710056 (E_RNA) where: Base-Base interactions energy: -66.603 where: short stacking energy: -34.107 Base-Backbone interact. energy: -0.003 local terms energy: -43.103785 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -9.380 flat angles C4'-P-C4' energy: -8.265 flat angles P-C4'-P energy: -5.511 tors. eta vs tors. theta energy: -9.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -82.241489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.241489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.241489 (E_RNA) where: Base-Base interactions energy: -44.647 where: short stacking energy: -27.514 Base-Backbone interact. energy: -0.086 local terms energy: -37.508467 where: bonds (distance) C4'-P energy: -7.415 bonds (distance) P-C4' energy: -7.193 flat angles C4'-P-C4' energy: -9.361 flat angles P-C4'-P energy: -5.852 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -89.797934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.797934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.797934 (E_RNA) where: Base-Base interactions energy: -54.755 where: short stacking energy: -22.927 Base-Backbone interact. energy: -0.593 local terms energy: -34.449659 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -5.957 flat angles C4'-P-C4' energy: -7.319 flat angles P-C4'-P energy: -5.458 tors. eta vs tors. theta energy: -6.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -82.379205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.379205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.379205 (E_RNA) where: Base-Base interactions energy: -44.278 where: short stacking energy: -30.964 Base-Backbone interact. energy: -0.003 local terms energy: -38.098341 where: bonds (distance) C4'-P energy: -4.985 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -8.447 flat angles P-C4'-P energy: -6.887 tors. eta vs tors. theta energy: -6.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -80.046736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.046736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.046736 (E_RNA) where: Base-Base interactions energy: -46.371 where: short stacking energy: -19.649 Base-Backbone interact. energy: -0.366 local terms energy: -33.309829 where: bonds (distance) C4'-P energy: -9.842 bonds (distance) P-C4' energy: -7.220 flat angles C4'-P-C4' energy: -8.564 flat angles P-C4'-P energy: -4.970 tors. eta vs tors. theta energy: -2.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -63.159889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.159889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.159889 (E_RNA) where: Base-Base interactions energy: -37.259 where: short stacking energy: -17.343 Base-Backbone interact. energy: -1.447 local terms energy: -24.454192 where: bonds (distance) C4'-P energy: -4.465 bonds (distance) P-C4' energy: -8.358 flat angles C4'-P-C4' energy: -8.232 flat angles P-C4'-P energy: -1.875 tors. eta vs tors. theta energy: -1.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -58.978222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.978222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.978222 (E_RNA) where: Base-Base interactions energy: -24.629 where: short stacking energy: -24.075 Base-Backbone interact. energy: -0.155 local terms energy: -34.193596 where: bonds (distance) C4'-P energy: -4.921 bonds (distance) P-C4' energy: -9.535 flat angles C4'-P-C4' energy: -8.735 flat angles P-C4'-P energy: -6.004 tors. eta vs tors. theta energy: -5.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -55.137630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.137630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.137630 (E_RNA) where: Base-Base interactions energy: -18.841 where: short stacking energy: -18.841 Base-Backbone interact. energy: -0.037 local terms energy: -36.259132 where: bonds (distance) C4'-P energy: -8.264 bonds (distance) P-C4' energy: -7.581 flat angles C4'-P-C4' energy: -9.494 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -2.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -77.138567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.138567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.138567 (E_RNA) where: Base-Base interactions energy: -46.179 where: short stacking energy: -21.116 Base-Backbone interact. energy: -0.107 local terms energy: -30.852901 where: bonds (distance) C4'-P energy: -7.085 bonds (distance) P-C4' energy: -6.638 flat angles C4'-P-C4' energy: -8.139 flat angles P-C4'-P energy: -8.029 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: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -49.157740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.157740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.157740 (E_RNA) where: Base-Base interactions energy: -17.386 where: short stacking energy: -17.386 Base-Backbone interact. energy: -0.120 local terms energy: -31.651070 where: bonds (distance) C4'-P energy: -8.323 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -6.656 flat angles P-C4'-P energy: -5.969 tors. eta vs tors. theta energy: -0.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -110.204609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.204609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.204609 (E_RNA) where: Base-Base interactions energy: -64.805 where: short stacking energy: -35.709 Base-Backbone interact. energy: 0.194 local terms energy: -45.593669 where: bonds (distance) C4'-P energy: -9.246 bonds (distance) P-C4' energy: -11.590 flat angles C4'-P-C4' energy: -10.119 flat angles P-C4'-P energy: -7.575 tors. eta vs tors. theta energy: -7.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -101.488034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.488034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.488034 (E_RNA) where: Base-Base interactions energy: -62.383 where: short stacking energy: -30.354 Base-Backbone interact. energy: -0.001 local terms energy: -39.104128 where: bonds (distance) C4'-P energy: -8.304 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -6.980 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -6.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -61.386579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.386579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.386579 (E_RNA) where: Base-Base interactions energy: -29.889 where: short stacking energy: -25.514 Base-Backbone interact. energy: -0.375 local terms energy: -31.122219 where: bonds (distance) C4'-P energy: -8.199 bonds (distance) P-C4' energy: -9.482 flat angles C4'-P-C4' energy: -5.931 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: -1.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -70.223700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.223700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.223700 (E_RNA) where: Base-Base interactions energy: -43.639 where: short stacking energy: -18.883 Base-Backbone interact. energy: -0.268 local terms energy: -26.317250 where: bonds (distance) C4'-P energy: -6.625 bonds (distance) P-C4' energy: -9.531 flat angles C4'-P-C4' energy: -5.330 flat angles P-C4'-P energy: -4.147 tors. eta vs tors. theta energy: -0.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -65.218811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.218811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.218811 (E_RNA) where: Base-Base interactions energy: -29.756 where: short stacking energy: -26.875 Base-Backbone interact. energy: -0.059 local terms energy: -35.403839 where: bonds (distance) C4'-P energy: -6.964 bonds (distance) P-C4' energy: -7.322 flat angles C4'-P-C4' energy: -9.171 flat angles P-C4'-P energy: -4.048 tors. eta vs tors. theta energy: -7.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -64.062496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.062496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.062496 (E_RNA) where: Base-Base interactions energy: -29.334 where: short stacking energy: -19.092 Base-Backbone interact. energy: -0.002 local terms energy: -34.725763 where: bonds (distance) C4'-P energy: -6.431 bonds (distance) P-C4' energy: -9.717 flat angles C4'-P-C4' energy: -5.227 flat angles P-C4'-P energy: -6.256 tors. eta vs tors. theta energy: -7.095 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: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -60.210960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.210960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.210960 (E_RNA) where: Base-Base interactions energy: -29.584 where: short stacking energy: -17.504 Base-Backbone interact. energy: 0.160 local terms energy: -30.786723 where: bonds (distance) C4'-P energy: -6.323 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -9.726 flat angles P-C4'-P energy: -3.607 tors. eta vs tors. theta energy: -2.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -46.874190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.874190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.874190 (E_RNA) where: Base-Base interactions energy: -13.540 where: short stacking energy: -10.511 Base-Backbone interact. energy: -0.007 local terms energy: -33.326902 where: bonds (distance) C4'-P energy: -8.390 bonds (distance) P-C4' energy: -10.416 flat angles C4'-P-C4' energy: -9.677 flat angles P-C4'-P energy: -2.897 tors. eta vs tors. theta energy: -1.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -46.733690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.733690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.733690 (E_RNA) where: Base-Base interactions energy: -22.423 where: short stacking energy: -7.309 Base-Backbone interact. energy: -0.012 local terms energy: -24.297924 where: bonds (distance) C4'-P energy: -10.392 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -7.047 flat angles P-C4'-P energy: -1.905 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: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -44.686596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.686596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.686596 (E_RNA) where: Base-Base interactions energy: -18.704 where: short stacking energy: -11.844 Base-Backbone interact. energy: -0.339 local terms energy: -25.643250 where: bonds (distance) C4'-P energy: -6.745 bonds (distance) P-C4' energy: -8.696 flat angles C4'-P-C4' energy: -2.598 flat angles P-C4'-P energy: -5.300 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: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -106.516350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.516350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.516350 (E_RNA) where: Base-Base interactions energy: -64.376 where: short stacking energy: -38.053 Base-Backbone interact. energy: -0.038 local terms energy: -42.102101 where: bonds (distance) C4'-P energy: -8.882 bonds (distance) P-C4' energy: -9.978 flat angles C4'-P-C4' energy: -9.808 flat angles P-C4'-P energy: -4.973 tors. eta vs tors. theta energy: -8.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -100.336469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.336469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.336469 (E_RNA) where: Base-Base interactions energy: -59.113 where: short stacking energy: -29.242 Base-Backbone interact. energy: -0.006 local terms energy: -41.217143 where: bonds (distance) C4'-P energy: -6.419 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -8.647 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -8.316 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: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -87.791759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.791759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.791759 (E_RNA) where: Base-Base interactions energy: -57.914 where: short stacking energy: -18.544 Base-Backbone interact. energy: 0.433 local terms energy: -30.310274 where: bonds (distance) C4'-P energy: -7.504 bonds (distance) P-C4' energy: -6.600 flat angles C4'-P-C4' energy: -8.472 flat angles P-C4'-P energy: -5.456 tors. eta vs tors. theta energy: -2.278 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: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -69.065707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.065707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.065707 (E_RNA) where: Base-Base interactions energy: -29.109 where: short stacking energy: -27.078 Base-Backbone interact. energy: -0.068 local terms energy: -39.888914 where: bonds (distance) C4'-P energy: -6.827 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -8.769 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -8.473 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: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -61.679513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.679513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.679513 (E_RNA) where: Base-Base interactions energy: -24.763 where: short stacking energy: -17.161 Base-Backbone interact. energy: -0.003 local terms energy: -36.913600 where: bonds (distance) C4'-P energy: -7.606 bonds (distance) P-C4' energy: -10.029 flat angles C4'-P-C4' energy: -10.044 flat angles P-C4'-P energy: -4.097 tors. eta vs tors. theta energy: -5.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -62.856818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.856818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.856818 (E_RNA) where: Base-Base interactions energy: -27.412 where: short stacking energy: -20.597 Base-Backbone interact. energy: -0.001 local terms energy: -35.443919 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.627 flat angles P-C4'-P energy: -2.898 tors. eta vs tors. theta energy: -5.478 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: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -61.776295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.776295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.776295 (E_RNA) where: Base-Base interactions energy: -26.226 where: short stacking energy: -22.527 Base-Backbone interact. energy: -0.217 local terms energy: -35.333183 where: bonds (distance) C4'-P energy: -9.945 bonds (distance) P-C4' energy: -9.876 flat angles C4'-P-C4' energy: -9.505 flat angles P-C4'-P energy: -3.413 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: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -56.556853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.556853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.556853 (E_RNA) where: Base-Base interactions energy: -19.233 where: short stacking energy: -17.434 Base-Backbone interact. energy: -0.001 local terms energy: -37.322428 where: bonds (distance) C4'-P energy: -8.857 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -9.100 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: -3.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -48.409854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.409854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.409854 (E_RNA) where: Base-Base interactions energy: -19.397 where: short stacking energy: -19.397 Base-Backbone interact. energy: -0.043 local terms energy: -28.969791 where: bonds (distance) C4'-P energy: -8.588 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -3.819 flat angles P-C4'-P energy: -4.062 tors. eta vs tors. theta energy: -3.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -46.299550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.299550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.299550 (E_RNA) where: Base-Base interactions energy: -18.633 where: short stacking energy: -16.215 Base-Backbone interact. energy: -0.001 local terms energy: -27.665864 where: bonds (distance) C4'-P energy: -6.299 bonds (distance) P-C4' energy: -7.018 flat angles C4'-P-C4' energy: -5.958 flat angles P-C4'-P energy: -4.474 tors. eta vs tors. theta energy: -3.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -104.998588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.998588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.998588 (E_RNA) where: Base-Base interactions energy: -63.636 where: short stacking energy: -30.422 Base-Backbone interact. energy: 0.159 local terms energy: -41.521985 where: bonds (distance) C4'-P energy: -8.840 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -10.397 flat angles P-C4'-P energy: -4.442 tors. eta vs tors. theta energy: -6.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -104.429455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.429455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.429455 (E_RNA) where: Base-Base interactions energy: -62.845 where: short stacking energy: -25.485 Base-Backbone interact. energy: -0.167 local terms energy: -41.417441 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -10.122 flat angles P-C4'-P energy: -6.484 tors. eta vs tors. theta energy: -5.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -88.166603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.166603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.166603 (E_RNA) where: Base-Base interactions energy: -58.876 where: short stacking energy: -16.079 Base-Backbone interact. energy: -0.525 local terms energy: -28.765949 where: bonds (distance) C4'-P energy: -8.994 bonds (distance) P-C4' energy: -3.239 flat angles C4'-P-C4' energy: -8.907 flat angles P-C4'-P energy: -6.123 tors. eta vs tors. theta energy: -1.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -90.486849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.486849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.486849 (E_RNA) where: Base-Base interactions energy: -55.175 where: short stacking energy: -28.190 Base-Backbone interact. energy: -0.128 local terms energy: -35.183421 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -7.674 flat angles C4'-P-C4' energy: -10.417 flat angles P-C4'-P energy: -3.442 tors. eta vs tors. theta energy: -4.164 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: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -60.227655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.227655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.227655 (E_RNA) where: Base-Base interactions energy: -30.486 where: short stacking energy: -18.939 Base-Backbone interact. energy: -0.145 local terms energy: -29.596241 where: bonds (distance) C4'-P energy: -7.664 bonds (distance) P-C4' energy: -8.678 flat angles C4'-P-C4' energy: -7.676 flat angles P-C4'-P energy: -5.413 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: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -78.624365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.624365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.624365 (E_RNA) where: Base-Base interactions energy: -43.739 where: short stacking energy: -24.611 Base-Backbone interact. energy: -0.129 local terms energy: -34.756595 where: bonds (distance) C4'-P energy: -8.173 bonds (distance) P-C4' energy: -5.990 flat angles C4'-P-C4' energy: -7.781 flat angles P-C4'-P energy: -6.095 tors. eta vs tors. theta energy: -6.718 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: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -55.003276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.003276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.003276 (E_RNA) where: Base-Base interactions energy: -20.419 where: short stacking energy: -20.419 Base-Backbone interact. energy: -0.004 local terms energy: -34.580513 where: bonds (distance) C4'-P energy: -6.157 bonds (distance) P-C4' energy: -7.271 flat angles C4'-P-C4' energy: -8.844 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -3.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -62.057772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.057772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.057772 (E_RNA) where: Base-Base interactions energy: -24.652 where: short stacking energy: -24.652 Base-Backbone interact. energy: -0.109 local terms energy: -37.296655 where: bonds (distance) C4'-P energy: -8.584 bonds (distance) P-C4' energy: -8.675 flat angles C4'-P-C4' energy: -5.580 flat angles P-C4'-P energy: -5.423 tors. eta vs tors. theta energy: -9.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -57.678547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.678547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.678547 (E_RNA) where: Base-Base interactions energy: -25.509 where: short stacking energy: -25.509 Base-Backbone interact. energy: -0.010 local terms energy: -32.159737 where: bonds (distance) C4'-P energy: -8.319 bonds (distance) P-C4' energy: -6.502 flat angles C4'-P-C4' energy: -6.758 flat angles P-C4'-P energy: -5.482 tors. eta vs tors. theta energy: -5.099 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: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -59.239694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.239694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.239694 (E_RNA) where: Base-Base interactions energy: -28.925 where: short stacking energy: -21.217 Base-Backbone interact. energy: -0.003 local terms energy: -30.312198 where: bonds (distance) C4'-P energy: -8.719 bonds (distance) P-C4' energy: -4.409 flat angles C4'-P-C4' energy: -6.673 flat angles P-C4'-P energy: -5.592 tors. eta vs tors. theta energy: -4.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -102.674270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.674270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.674270 (E_RNA) where: Base-Base interactions energy: -63.079 where: short stacking energy: -31.754 Base-Backbone interact. energy: -0.001 local terms energy: -39.593636 where: bonds (distance) C4'-P energy: -7.896 bonds (distance) P-C4' energy: -6.866 flat angles C4'-P-C4' energy: -10.067 flat angles P-C4'-P energy: -3.461 tors. eta vs tors. theta energy: -11.303 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: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -96.438242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.438242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.438242 (E_RNA) where: Base-Base interactions energy: -56.723 where: short stacking energy: -30.657 Base-Backbone interact. energy: -0.003 local terms energy: -39.712464 where: bonds (distance) C4'-P energy: -7.897 bonds (distance) P-C4' energy: -9.960 flat angles C4'-P-C4' energy: -9.646 flat angles P-C4'-P energy: -4.539 tors. eta vs tors. theta energy: -7.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -92.341633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.341633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.341633 (E_RNA) where: Base-Base interactions energy: -59.696 where: short stacking energy: -24.157 Base-Backbone interact. energy: 1.747 local terms energy: -34.392694 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -9.901 flat angles C4'-P-C4' energy: -3.404 flat angles P-C4'-P energy: -5.321 tors. eta vs tors. theta energy: -5.838 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: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -89.774440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.774440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.774440 (E_RNA) where: Base-Base interactions energy: -52.066 where: short stacking energy: -25.910 Base-Backbone interact. energy: -0.279 local terms energy: -37.429394 where: bonds (distance) C4'-P energy: -9.903 bonds (distance) P-C4' energy: -8.816 flat angles C4'-P-C4' energy: -6.855 flat angles P-C4'-P energy: -4.803 tors. eta vs tors. theta energy: -7.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -76.697847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.697847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.697847 (E_RNA) where: Base-Base interactions energy: -37.888 where: short stacking energy: -21.073 Base-Backbone interact. energy: -0.669 local terms energy: -38.140907 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -7.918 flat angles C4'-P-C4' energy: -8.601 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -4.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -56.786236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.786236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.786236 (E_RNA) where: Base-Base interactions energy: -24.076 where: short stacking energy: -24.076 Base-Backbone interact. energy: -0.028 local terms energy: -32.681941 where: bonds (distance) C4'-P energy: -4.782 bonds (distance) P-C4' energy: -9.531 flat angles C4'-P-C4' energy: -6.889 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: -5.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -63.331785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.331785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.331785 (E_RNA) where: Base-Base interactions energy: -24.673 where: short stacking energy: -17.063 Base-Backbone interact. energy: -0.007 local terms energy: -38.651521 where: bonds (distance) C4'-P energy: -7.168 bonds (distance) P-C4' energy: -10.923 flat angles C4'-P-C4' energy: -9.362 flat angles P-C4'-P energy: -6.144 tors. eta vs tors. theta energy: -5.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -49.898512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.898512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.898512 (E_RNA) where: Base-Base interactions energy: -16.928 where: short stacking energy: -16.928 Base-Backbone interact. energy: -0.699 local terms energy: -32.271616 where: bonds (distance) C4'-P energy: -6.272 bonds (distance) P-C4' energy: -8.926 flat angles C4'-P-C4' energy: -9.388 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -50.549754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.549754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.549754 (E_RNA) where: Base-Base interactions energy: -25.214 where: short stacking energy: -16.963 Base-Backbone interact. energy: -0.033 local terms energy: -25.303063 where: bonds (distance) C4'-P energy: -7.060 bonds (distance) P-C4' energy: -6.230 flat angles C4'-P-C4' energy: -10.859 flat angles P-C4'-P energy: -0.852 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: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -46.927175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.927175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.927175 (E_RNA) where: Base-Base interactions energy: -19.984 where: short stacking energy: -19.984 Base-Backbone interact. energy: -0.090 local terms energy: -26.852313 where: bonds (distance) C4'-P energy: -6.741 bonds (distance) P-C4' energy: -6.521 flat angles C4'-P-C4' energy: -6.527 flat angles P-C4'-P energy: -4.382 tors. eta vs tors. theta energy: -2.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -102.342938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.342938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.342938 (E_RNA) where: Base-Base interactions energy: -58.310 where: short stacking energy: -33.193 Base-Backbone interact. energy: -0.015 local terms energy: -44.017276 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -9.960 flat angles C4'-P-C4' energy: -8.505 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -7.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -101.091600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.091600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.091600 (E_RNA) where: Base-Base interactions energy: -63.466 where: short stacking energy: -35.870 Base-Backbone interact. energy: -0.016 local terms energy: -37.609484 where: bonds (distance) C4'-P energy: -5.036 bonds (distance) P-C4' energy: -9.270 flat angles C4'-P-C4' energy: -8.775 flat angles P-C4'-P energy: -5.144 tors. eta vs tors. theta energy: -9.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -85.120587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.120587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.120587 (E_RNA) where: Base-Base interactions energy: -45.265 where: short stacking energy: -22.991 Base-Backbone interact. energy: 0.745 local terms energy: -40.600559 where: bonds (distance) C4'-P energy: -9.147 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -8.654 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -3.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -97.652908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.652908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.652908 (E_RNA) where: Base-Base interactions energy: -59.320 where: short stacking energy: -33.345 Base-Backbone interact. energy: 0.352 local terms energy: -38.685219 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -7.088 flat angles C4'-P-C4' energy: -6.507 flat angles P-C4'-P energy: -6.521 tors. eta vs tors. theta energy: -9.004 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: 451 Temperature: 1.100000 Total energy: -63.664603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.664603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.664603 (E_RNA) where: Base-Base interactions energy: -27.299 where: short stacking energy: -24.638 Base-Backbone interact. energy: -0.001 local terms energy: -36.364579 where: bonds (distance) C4'-P energy: -9.308 bonds (distance) P-C4' energy: -6.953 flat angles C4'-P-C4' energy: -9.206 flat angles P-C4'-P energy: -5.082 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: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -81.865314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.865314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.865314 (E_RNA) where: Base-Base interactions energy: -45.892 where: short stacking energy: -18.778 Base-Backbone interact. energy: -0.350 local terms energy: -35.622674 where: bonds (distance) C4'-P energy: -7.159 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -9.152 flat angles P-C4'-P energy: -5.042 tors. eta vs tors. theta energy: -3.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -55.802622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.802622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.802622 (E_RNA) where: Base-Base interactions energy: -25.828 where: short stacking energy: -24.752 Base-Backbone interact. energy: -0.057 local terms energy: -29.917893 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -8.009 flat angles C4'-P-C4' energy: -7.171 flat angles P-C4'-P energy: -0.399 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: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -55.781167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.781167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.781167 (E_RNA) where: Base-Base interactions energy: -19.023 where: short stacking energy: -11.467 Base-Backbone interact. energy: -0.294 local terms energy: -36.464726 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -9.175 flat angles C4'-P-C4' energy: -9.144 flat angles P-C4'-P energy: -6.767 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: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -49.988438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.988438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.988438 (E_RNA) where: Base-Base interactions energy: -17.048 where: short stacking energy: -17.048 Base-Backbone interact. energy: -0.107 local terms energy: -32.832770 where: bonds (distance) C4'-P energy: -9.022 bonds (distance) P-C4' energy: -9.288 flat angles C4'-P-C4' energy: -6.883 flat angles P-C4'-P energy: -5.114 tors. eta vs tors. theta energy: -2.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -47.995104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.995104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.995104 (E_RNA) where: Base-Base interactions energy: -19.347 where: short stacking energy: -11.318 Base-Backbone interact. energy: -0.025 local terms energy: -28.623540 where: bonds (distance) C4'-P energy: -7.250 bonds (distance) P-C4' energy: -5.610 flat angles C4'-P-C4' energy: -9.469 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: 1.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -102.639189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.639189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.639189 (E_RNA) where: Base-Base interactions energy: -60.674 where: short stacking energy: -33.127 Base-Backbone interact. energy: -0.004 local terms energy: -41.961118 where: bonds (distance) C4'-P energy: -8.658 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -10.679 flat angles P-C4'-P energy: -4.842 tors. eta vs tors. theta energy: -7.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -108.351538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.351538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.351538 (E_RNA) where: Base-Base interactions energy: -62.291 where: short stacking energy: -34.025 Base-Backbone interact. energy: -0.024 local terms energy: -46.037248 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -9.784 flat angles C4'-P-C4' energy: -9.704 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -9.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -71.696288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.696288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.696288 (E_RNA) where: Base-Base interactions energy: -33.689 where: short stacking energy: -26.814 Base-Backbone interact. energy: -0.324 local terms energy: -37.683136 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -5.400 flat angles P-C4'-P energy: -3.257 tors. eta vs tors. theta energy: -9.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -63.954079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.954079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.954079 (E_RNA) where: Base-Base interactions energy: -23.896 where: short stacking energy: -23.896 Base-Backbone interact. energy: -0.116 local terms energy: -39.942307 where: bonds (distance) C4'-P energy: -8.765 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -6.631 flat angles P-C4'-P energy: -8.103 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: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -98.689755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.689755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.689755 (E_RNA) where: Base-Base interactions energy: -56.518 where: short stacking energy: -32.942 Base-Backbone interact. energy: -0.002 local terms energy: -42.169228 where: bonds (distance) C4'-P energy: -6.091 bonds (distance) P-C4' energy: -11.339 flat angles C4'-P-C4' energy: -9.418 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: -7.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -68.174900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.174900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.174900 (E_RNA) where: Base-Base interactions energy: -28.370 where: short stacking energy: -22.641 Base-Backbone interact. energy: -0.247 local terms energy: -39.557527 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -8.150 flat angles C4'-P-C4' energy: -10.029 flat angles P-C4'-P energy: -5.050 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -60.488502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.488502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.488502 (E_RNA) where: Base-Base interactions energy: -26.940 where: short stacking energy: -19.360 Base-Backbone interact. energy: -0.060 local terms energy: -33.489088 where: bonds (distance) C4'-P energy: -5.358 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -9.845 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: -4.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -53.467385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.467385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.467385 (E_RNA) where: Base-Base interactions energy: -27.617 where: short stacking energy: -27.427 Base-Backbone interact. energy: -0.009 local terms energy: -25.840783 where: bonds (distance) C4'-P energy: -8.737 bonds (distance) P-C4' energy: -4.581 flat angles C4'-P-C4' energy: -5.455 flat angles P-C4'-P energy: -5.943 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: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -56.509486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.509486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.509486 (E_RNA) where: Base-Base interactions energy: -23.158 where: short stacking energy: -18.075 Base-Backbone interact. energy: -1.021 local terms energy: -32.331077 where: bonds (distance) C4'-P energy: -8.666 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -7.936 flat angles P-C4'-P energy: -3.047 tors. eta vs tors. theta energy: -3.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -59.143821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.143821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.143821 (E_RNA) where: Base-Base interactions energy: -26.385 where: short stacking energy: -14.025 Base-Backbone interact. energy: -0.029 local terms energy: -32.730502 where: bonds (distance) C4'-P energy: -10.131 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -6.780 flat angles P-C4'-P energy: -5.051 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: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -107.214757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.214757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.214757 (E_RNA) where: Base-Base interactions energy: -65.989 where: short stacking energy: -33.309 Base-Backbone interact. energy: -0.015 local terms energy: -41.211138 where: bonds (distance) C4'-P energy: -7.577 bonds (distance) P-C4' energy: -10.376 flat angles C4'-P-C4' energy: -9.905 flat angles P-C4'-P energy: -3.766 tors. eta vs tors. theta energy: -9.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -108.125375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.125375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.125375 (E_RNA) where: Base-Base interactions energy: -70.137 where: short stacking energy: -39.307 Base-Backbone interact. energy: -0.010 local terms energy: -37.978795 where: bonds (distance) C4'-P energy: -9.023 bonds (distance) P-C4' energy: -9.573 flat angles C4'-P-C4' energy: -9.598 flat angles P-C4'-P energy: -3.005 tors. eta vs tors. theta energy: -6.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -69.611389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.611389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.611389 (E_RNA) where: Base-Base interactions energy: -33.555 where: short stacking energy: -23.853 Base-Backbone interact. energy: -0.021 local terms energy: -36.035437 where: bonds (distance) C4'-P energy: -8.165 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -10.124 flat angles P-C4'-P energy: -3.769 tors. eta vs tors. theta energy: -4.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -91.860383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.860383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.860383 (E_RNA) where: Base-Base interactions energy: -53.073 where: short stacking energy: -28.554 Base-Backbone interact. energy: -0.003 local terms energy: -38.784251 where: bonds (distance) C4'-P energy: -7.950 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -10.638 flat angles P-C4'-P energy: -6.479 tors. eta vs tors. theta energy: -5.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -62.590880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.590880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.590880 (E_RNA) where: Base-Base interactions energy: -25.519 where: short stacking energy: -20.958 Base-Backbone interact. energy: 0.395 local terms energy: -37.466986 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -9.278 flat angles C4'-P-C4' energy: -9.307 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -1.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -62.056238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.056238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.056238 (E_RNA) where: Base-Base interactions energy: -29.080 where: short stacking energy: -24.544 Base-Backbone interact. energy: -0.010 local terms energy: -32.965576 where: bonds (distance) C4'-P energy: -6.206 bonds (distance) P-C4' energy: -8.470 flat angles C4'-P-C4' energy: -8.354 flat angles P-C4'-P energy: -5.491 tors. eta vs tors. theta energy: -4.445 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: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -54.948299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.948299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.948299 (E_RNA) where: Base-Base interactions energy: -17.822 where: short stacking energy: -17.822 Base-Backbone interact. energy: -0.029 local terms energy: -37.097532 where: bonds (distance) C4'-P energy: -8.658 bonds (distance) P-C4' energy: -8.911 flat angles C4'-P-C4' energy: -9.528 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -3.644 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: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -49.789675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.789675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.789675 (E_RNA) where: Base-Base interactions energy: -17.607 where: short stacking energy: -17.607 Base-Backbone interact. energy: -0.451 local terms energy: -31.731491 where: bonds (distance) C4'-P energy: -7.939 bonds (distance) P-C4' energy: -9.901 flat angles C4'-P-C4' energy: -8.699 flat angles P-C4'-P energy: -4.783 tors. eta vs tors. theta energy: -0.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -54.497354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.497354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.497354 (E_RNA) where: Base-Base interactions energy: -21.615 where: short stacking energy: -19.622 Base-Backbone interact. energy: -0.017 local terms energy: -32.864440 where: bonds (distance) C4'-P energy: -9.138 bonds (distance) P-C4' energy: -8.198 flat angles C4'-P-C4' energy: -5.169 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -4.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -56.917166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.917166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.917166 (E_RNA) where: Base-Base interactions energy: -27.818 where: short stacking energy: -16.707 Base-Backbone interact. energy: -0.026 local terms energy: -29.072505 where: bonds (distance) C4'-P energy: -8.178 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -5.524 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: -0.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -100.625356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.625356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.625356 (E_RNA) where: Base-Base interactions energy: -60.670 where: short stacking energy: -30.694 Base-Backbone interact. energy: -0.005 local terms energy: -39.950279 where: bonds (distance) C4'-P energy: -7.880 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -8.409 flat angles P-C4'-P energy: -5.243 tors. eta vs tors. theta energy: -7.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -113.956641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.956641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.956641 (E_RNA) where: Base-Base interactions energy: -68.569 where: short stacking energy: -37.581 Base-Backbone interact. energy: -0.003 local terms energy: -45.384854 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -9.280 flat angles P-C4'-P energy: -5.720 tors. eta vs tors. theta energy: -10.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -91.688760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.688760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.688760 (E_RNA) where: Base-Base interactions energy: -54.701 where: short stacking energy: -25.757 Base-Backbone interact. energy: -0.091 local terms energy: -36.896513 where: bonds (distance) C4'-P energy: -8.687 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -7.395 flat angles P-C4'-P energy: -4.054 tors. eta vs tors. theta energy: -5.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -64.898888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.898888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.898888 (E_RNA) where: Base-Base interactions energy: -30.341 where: short stacking energy: -22.833 Base-Backbone interact. energy: -0.454 local terms energy: -34.103144 where: bonds (distance) C4'-P energy: -6.936 bonds (distance) P-C4' energy: -5.797 flat angles C4'-P-C4' energy: -9.164 flat angles P-C4'-P energy: -6.272 tors. eta vs tors. theta energy: -5.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -73.249603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.249603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.249603 (E_RNA) where: Base-Base interactions energy: -36.755 where: short stacking energy: -34.727 Base-Backbone interact. energy: -0.000 local terms energy: -36.494216 where: bonds (distance) C4'-P energy: -8.687 bonds (distance) P-C4' energy: -7.561 flat angles C4'-P-C4' energy: -7.367 flat angles P-C4'-P energy: -5.294 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: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -58.773081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.773081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.773081 (E_RNA) where: Base-Base interactions energy: -24.920 where: short stacking energy: -16.455 Base-Backbone interact. energy: -0.723 local terms energy: -33.129761 where: bonds (distance) C4'-P energy: -8.571 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -8.262 flat angles P-C4'-P energy: -5.699 tors. eta vs tors. theta energy: -2.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -59.489515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.489515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.489515 (E_RNA) where: Base-Base interactions energy: -30.923 where: short stacking energy: -16.367 Base-Backbone interact. energy: -0.044 local terms energy: -28.522982 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -6.732 flat angles P-C4'-P energy: -3.851 tors. eta vs tors. theta energy: 0.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -55.048572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.048572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.048572 (E_RNA) where: Base-Base interactions energy: -21.035 where: short stacking energy: -16.652 Base-Backbone interact. energy: -0.226 local terms energy: -33.787322 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -5.005 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -1.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -50.326907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.326907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.326907 (E_RNA) where: Base-Base interactions energy: -14.777 where: short stacking energy: -10.167 Base-Backbone interact. energy: -0.132 local terms energy: -35.417606 where: bonds (distance) C4'-P energy: -7.026 bonds (distance) P-C4' energy: -11.138 flat angles C4'-P-C4' energy: -7.837 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -2.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -46.548925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.548925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.548925 (E_RNA) where: Base-Base interactions energy: -14.985 where: short stacking energy: -13.881 Base-Backbone interact. energy: -0.091 local terms energy: -31.472103 where: bonds (distance) C4'-P energy: -7.470 bonds (distance) P-C4' energy: -7.604 flat angles C4'-P-C4' energy: -5.516 flat angles P-C4'-P energy: -4.986 tors. eta vs tors. theta energy: -5.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -103.969522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.969522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.969522 (E_RNA) where: Base-Base interactions energy: -66.936 where: short stacking energy: -29.803 Base-Backbone interact. energy: -0.341 local terms energy: -36.692647 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -9.009 flat angles C4'-P-C4' energy: -3.225 flat angles P-C4'-P energy: -6.866 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: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -105.965971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.965971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.965971 (E_RNA) where: Base-Base interactions energy: -64.008 where: short stacking energy: -32.804 Base-Backbone interact. energy: 0.482 local terms energy: -42.439911 where: bonds (distance) C4'-P energy: -8.302 bonds (distance) P-C4' energy: -9.603 flat angles C4'-P-C4' energy: -10.548 flat angles P-C4'-P energy: -5.245 tors. eta vs tors. theta energy: -8.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -95.699058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.699058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.699058 (E_RNA) where: Base-Base interactions energy: -55.205 where: short stacking energy: -25.662 Base-Backbone interact. energy: -0.162 local terms energy: -40.332417 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -6.633 flat angles C4'-P-C4' energy: -9.156 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -7.846 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: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -60.814981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.814981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.814981 (E_RNA) where: Base-Base interactions energy: -25.049 where: short stacking energy: -22.351 Base-Backbone interact. energy: -0.009 local terms energy: -35.757319 where: bonds (distance) C4'-P energy: -8.331 bonds (distance) P-C4' energy: -6.575 flat angles C4'-P-C4' energy: -10.814 flat angles P-C4'-P energy: -5.606 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: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -61.217207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.217207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.217207 (E_RNA) where: Base-Base interactions energy: -35.208 where: short stacking energy: -18.000 Base-Backbone interact. energy: 0.107 local terms energy: -26.116818 where: bonds (distance) C4'-P energy: -3.934 bonds (distance) P-C4' energy: -8.990 flat angles C4'-P-C4' energy: -6.802 flat angles P-C4'-P energy: -5.714 tors. eta vs tors. theta energy: -0.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -60.904097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.904097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.904097 (E_RNA) where: Base-Base interactions energy: -24.051 where: short stacking energy: -23.517 Base-Backbone interact. energy: -0.119 local terms energy: -36.733888 where: bonds (distance) C4'-P energy: -6.994 bonds (distance) P-C4' energy: -8.838 flat angles C4'-P-C4' energy: -10.668 flat angles P-C4'-P energy: -6.004 tors. eta vs tors. theta energy: -4.231 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: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -52.984076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.984076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.984076 (E_RNA) where: Base-Base interactions energy: -17.875 where: short stacking energy: -17.875 Base-Backbone interact. energy: -0.110 local terms energy: -34.999799 where: bonds (distance) C4'-P energy: -7.424 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -8.055 flat angles P-C4'-P energy: -6.138 tors. eta vs tors. theta energy: -3.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -50.411514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.411514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.411514 (E_RNA) where: Base-Base interactions energy: -21.008 where: short stacking energy: -21.008 Base-Backbone interact. energy: -0.102 local terms energy: -29.301876 where: bonds (distance) C4'-P energy: -8.819 bonds (distance) P-C4' energy: -5.671 flat angles C4'-P-C4' energy: -7.957 flat angles P-C4'-P energy: -3.238 tors. eta vs tors. theta energy: -3.616 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: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -50.405528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.405528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.405528 (E_RNA) where: Base-Base interactions energy: -16.656 where: short stacking energy: -16.598 Base-Backbone interact. energy: -0.002 local terms energy: -33.747352 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -7.607 flat angles C4'-P-C4' energy: -9.024 flat angles P-C4'-P energy: -5.560 tors. eta vs tors. theta energy: -3.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -53.370561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.370561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.370561 (E_RNA) where: Base-Base interactions energy: -18.053 where: short stacking energy: -18.053 Base-Backbone interact. energy: -0.022 local terms energy: -35.295483 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -8.464 flat angles C4'-P-C4' energy: -8.641 flat angles P-C4'-P energy: -5.475 tors. eta vs tors. theta energy: -2.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -108.109816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.109816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.109816 (E_RNA) where: Base-Base interactions energy: -65.070 where: short stacking energy: -34.750 Base-Backbone interact. energy: -0.005 local terms energy: -43.034414 where: bonds (distance) C4'-P energy: -8.712 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -8.240 flat angles P-C4'-P energy: -5.584 tors. eta vs tors. theta energy: -9.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -100.192750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.192750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.192750 (E_RNA) where: Base-Base interactions energy: -62.738 where: short stacking energy: -25.944 Base-Backbone interact. energy: -0.012 local terms energy: -37.441947 where: bonds (distance) C4'-P energy: -7.300 bonds (distance) P-C4' energy: -9.049 flat angles C4'-P-C4' energy: -9.475 flat angles P-C4'-P energy: -4.792 tors. eta vs tors. theta energy: -6.826 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: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -94.589922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.589922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.589922 (E_RNA) where: Base-Base interactions energy: -54.806 where: short stacking energy: -24.835 Base-Backbone interact. energy: -0.003 local terms energy: -39.781320 where: bonds (distance) C4'-P energy: -9.084 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -9.504 flat angles P-C4'-P energy: -5.374 tors. eta vs tors. theta energy: -6.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -85.038614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.038614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.038614 (E_RNA) where: Base-Base interactions energy: -51.765 where: short stacking energy: -33.305 Base-Backbone interact. energy: -0.003 local terms energy: -33.271130 where: bonds (distance) C4'-P energy: -5.118 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -7.929 flat angles P-C4'-P energy: -3.786 tors. eta vs tors. theta energy: -6.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -77.822983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.822983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.822983 (E_RNA) where: Base-Base interactions energy: -44.216 where: short stacking energy: -21.746 Base-Backbone interact. energy: -0.031 local terms energy: -33.575706 where: bonds (distance) C4'-P energy: -8.471 bonds (distance) P-C4' energy: -6.478 flat angles C4'-P-C4' energy: -8.292 flat angles P-C4'-P energy: -4.935 tors. eta vs tors. theta energy: -5.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -62.847016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.847016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.847016 (E_RNA) where: Base-Base interactions energy: -34.323 where: short stacking energy: -22.280 Base-Backbone interact. energy: -0.025 local terms energy: -28.498993 where: bonds (distance) C4'-P energy: -5.445 bonds (distance) P-C4' energy: -9.303 flat angles C4'-P-C4' energy: -5.855 flat angles P-C4'-P energy: -5.870 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: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -51.106541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.106541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.106541 (E_RNA) where: Base-Base interactions energy: -18.057 where: short stacking energy: -15.752 Base-Backbone interact. energy: -0.639 local terms energy: -32.410725 where: bonds (distance) C4'-P energy: -8.169 bonds (distance) P-C4' energy: -7.091 flat angles C4'-P-C4' energy: -10.037 flat angles P-C4'-P energy: -2.794 tors. eta vs tors. theta energy: -4.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -58.252022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.252022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.252022 (E_RNA) where: Base-Base interactions energy: -28.876 where: short stacking energy: -19.334 Base-Backbone interact. energy: -0.013 local terms energy: -29.362203 where: bonds (distance) C4'-P energy: -6.456 bonds (distance) P-C4' energy: -4.483 flat angles C4'-P-C4' energy: -6.711 flat angles P-C4'-P energy: -7.271 tors. eta vs tors. theta energy: -4.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -60.230867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.230867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.230867 (E_RNA) where: Base-Base interactions energy: -22.688 where: short stacking energy: -20.383 Base-Backbone interact. energy: -0.071 local terms energy: -37.471837 where: bonds (distance) C4'-P energy: -8.385 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -8.467 flat angles P-C4'-P energy: -5.196 tors. eta vs tors. theta energy: -6.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -48.102566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.102566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.102566 (E_RNA) where: Base-Base interactions energy: -14.868 where: short stacking energy: -14.868 Base-Backbone interact. energy: -0.004 local terms energy: -33.231358 where: bonds (distance) C4'-P energy: -9.999 bonds (distance) P-C4' energy: -5.973 flat angles C4'-P-C4' energy: -7.750 flat angles P-C4'-P energy: -3.519 tors. eta vs tors. theta energy: -5.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -104.174649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.174649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.174649 (E_RNA) where: Base-Base interactions energy: -72.500 where: short stacking energy: -35.271 Base-Backbone interact. energy: 0.726 local terms energy: -32.400768 where: bonds (distance) C4'-P energy: -5.760 bonds (distance) P-C4' energy: -7.057 flat angles C4'-P-C4' energy: -6.202 flat angles P-C4'-P energy: -3.068 tors. eta vs tors. theta energy: -10.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -103.539385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.539385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.539385 (E_RNA) where: Base-Base interactions energy: -63.660 where: short stacking energy: -31.340 Base-Backbone interact. energy: -0.006 local terms energy: -39.873585 where: bonds (distance) C4'-P energy: -7.540 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -10.168 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: -6.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -96.326446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.326446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.326446 (E_RNA) where: Base-Base interactions energy: -54.424 where: short stacking energy: -23.414 Base-Backbone interact. energy: -0.002 local terms energy: -41.901002 where: bonds (distance) C4'-P energy: -9.903 bonds (distance) P-C4' energy: -9.669 flat angles C4'-P-C4' energy: -8.143 flat angles P-C4'-P energy: -4.696 tors. eta vs tors. theta energy: -9.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -72.739865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.739865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.739865 (E_RNA) where: Base-Base interactions energy: -32.637 where: short stacking energy: -32.637 Base-Backbone interact. energy: -0.000 local terms energy: -40.102946 where: bonds (distance) C4'-P energy: -6.858 bonds (distance) P-C4' energy: -9.037 flat angles C4'-P-C4' energy: -10.267 flat angles P-C4'-P energy: -6.468 tors. eta vs tors. theta energy: -7.473 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: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -66.986705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.986705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.986705 (E_RNA) where: Base-Base interactions energy: -31.368 where: short stacking energy: -31.368 Base-Backbone interact. energy: -0.000 local terms energy: -35.618508 where: bonds (distance) C4'-P energy: -5.855 bonds (distance) P-C4' energy: -8.116 flat angles C4'-P-C4' energy: -9.661 flat angles P-C4'-P energy: -3.916 tors. eta vs tors. theta energy: -8.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -56.161166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.161166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.161166 (E_RNA) where: Base-Base interactions energy: -23.243 where: short stacking energy: -18.606 Base-Backbone interact. energy: -0.060 local terms energy: -32.857744 where: bonds (distance) C4'-P energy: -6.070 bonds (distance) P-C4' energy: -9.997 flat angles C4'-P-C4' energy: -8.823 flat angles P-C4'-P energy: -6.577 tors. eta vs tors. theta energy: -1.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -62.396729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.396729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.396729 (E_RNA) where: Base-Base interactions energy: -18.998 where: short stacking energy: -18.998 Base-Backbone interact. energy: -0.004 local terms energy: -43.394675 where: bonds (distance) C4'-P energy: -8.464 bonds (distance) P-C4' energy: -9.732 flat angles C4'-P-C4' energy: -9.980 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -7.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -50.184788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.184788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.184788 (E_RNA) where: Base-Base interactions energy: -19.064 where: short stacking energy: -13.160 Base-Backbone interact. energy: 0.611 local terms energy: -31.732337 where: bonds (distance) C4'-P energy: -8.343 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -9.944 flat angles P-C4'-P energy: -4.074 tors. eta vs tors. theta energy: -1.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -56.254755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.254755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.254755 (E_RNA) where: Base-Base interactions energy: -25.816 where: short stacking energy: -18.345 Base-Backbone interact. energy: -0.268 local terms energy: -30.170575 where: bonds (distance) C4'-P energy: -6.733 bonds (distance) P-C4' energy: -4.846 flat angles C4'-P-C4' energy: -8.420 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -3.466 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: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -56.298815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.298815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.298815 (E_RNA) where: Base-Base interactions energy: -22.649 where: short stacking energy: -22.649 Base-Backbone interact. energy: -0.007 local terms energy: -33.643091 where: bonds (distance) C4'-P energy: -7.887 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -1.653 flat angles P-C4'-P energy: -6.019 tors. eta vs tors. theta energy: -9.459 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: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -98.267970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.267970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.267970 (E_RNA) where: Base-Base interactions energy: -55.854 where: short stacking energy: -25.021 Base-Backbone interact. energy: -0.000 local terms energy: -42.413332 where: bonds (distance) C4'-P energy: -9.457 bonds (distance) P-C4' energy: -9.432 flat angles C4'-P-C4' energy: -8.030 flat angles P-C4'-P energy: -6.384 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: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -107.542494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.542494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.542494 (E_RNA) where: Base-Base interactions energy: -66.577 where: short stacking energy: -36.838 Base-Backbone interact. energy: 0.621 local terms energy: -41.585694 where: bonds (distance) C4'-P energy: -7.797 bonds (distance) P-C4' energy: -10.057 flat angles C4'-P-C4' energy: -9.294 flat angles P-C4'-P energy: -5.531 tors. eta vs tors. theta energy: -8.907 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: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -88.135181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.135181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.135181 (E_RNA) where: Base-Base interactions energy: -40.773 where: short stacking energy: -29.372 Base-Backbone interact. energy: -0.000 local terms energy: -47.362333 where: bonds (distance) C4'-P energy: -8.235 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -10.286 flat angles P-C4'-P energy: -6.135 tors. eta vs tors. theta energy: -11.864 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: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -100.491352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.491352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.491352 (E_RNA) where: Base-Base interactions energy: -53.327 where: short stacking energy: -25.771 Base-Backbone interact. energy: -0.002 local terms energy: -47.162020 where: bonds (distance) C4'-P energy: -10.131 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -8.403 flat angles P-C4'-P energy: -6.865 tors. eta vs tors. theta energy: -11.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -69.054868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.054868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.054868 (E_RNA) where: Base-Base interactions energy: -31.941 where: short stacking energy: -27.980 Base-Backbone interact. energy: -0.339 local terms energy: -36.774997 where: bonds (distance) C4'-P energy: -8.289 bonds (distance) P-C4' energy: -9.714 flat angles C4'-P-C4' energy: -6.070 flat angles P-C4'-P energy: -6.534 tors. eta vs tors. theta energy: -6.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -61.126048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.126048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.126048 (E_RNA) where: Base-Base interactions energy: -21.476 where: short stacking energy: -19.770 Base-Backbone interact. energy: -0.029 local terms energy: -39.620647 where: bonds (distance) C4'-P energy: -8.712 bonds (distance) P-C4' energy: -9.696 flat angles C4'-P-C4' energy: -9.347 flat angles P-C4'-P energy: -7.180 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: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -73.575481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.575481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.575481 (E_RNA) where: Base-Base interactions energy: -40.867 where: short stacking energy: -18.454 Base-Backbone interact. energy: -0.534 local terms energy: -32.173806 where: bonds (distance) C4'-P energy: -9.911 bonds (distance) P-C4' energy: -6.818 flat angles C4'-P-C4' energy: -9.240 flat angles P-C4'-P energy: -3.844 tors. eta vs tors. theta energy: -2.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -62.415722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.415722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.415722 (E_RNA) where: Base-Base interactions energy: -36.270 where: short stacking energy: -25.224 Base-Backbone interact. energy: -0.010 local terms energy: -26.135685 where: bonds (distance) C4'-P energy: -3.511 bonds (distance) P-C4' energy: -4.554 flat angles C4'-P-C4' energy: -7.276 flat angles P-C4'-P energy: -5.514 tors. eta vs tors. theta energy: -5.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -54.309981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.309981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.309981 (E_RNA) where: Base-Base interactions energy: -22.666 where: short stacking energy: -15.269 Base-Backbone interact. energy: -0.014 local terms energy: -31.630511 where: bonds (distance) C4'-P energy: -4.708 bonds (distance) P-C4' energy: -10.205 flat angles C4'-P-C4' energy: -9.221 flat angles P-C4'-P energy: -4.130 tors. eta vs tors. theta energy: -3.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -54.363719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.363719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.363719 (E_RNA) where: Base-Base interactions energy: -23.172 where: short stacking energy: -21.948 Base-Backbone interact. energy: -0.000 local terms energy: -31.192077 where: bonds (distance) C4'-P energy: -5.946 bonds (distance) P-C4' energy: -7.731 flat angles C4'-P-C4' energy: -8.009 flat angles P-C4'-P energy: -1.529 tors. eta vs tors. theta energy: -7.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -112.938013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.938013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.938013 (E_RNA) where: Base-Base interactions energy: -70.326 where: short stacking energy: -38.799 Base-Backbone interact. energy: -0.001 local terms energy: -42.610737 where: bonds (distance) C4'-P energy: -8.471 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -8.044 flat angles P-C4'-P energy: -5.968 tors. eta vs tors. theta energy: -10.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -97.122864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.122864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.122864 (E_RNA) where: Base-Base interactions energy: -61.447 where: short stacking energy: -31.918 Base-Backbone interact. energy: -0.014 local terms energy: -35.661904 where: bonds (distance) C4'-P energy: -6.885 bonds (distance) P-C4' energy: -8.517 flat angles C4'-P-C4' energy: -6.349 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -7.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -79.293476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.293476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.293476 (E_RNA) where: Base-Base interactions energy: -35.915 where: short stacking energy: -25.955 Base-Backbone interact. energy: -0.014 local terms energy: -43.364185 where: bonds (distance) C4'-P energy: -9.113 bonds (distance) P-C4' energy: -9.570 flat angles C4'-P-C4' energy: -10.689 flat angles P-C4'-P energy: -7.835 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: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -65.304132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.304132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.304132 (E_RNA) where: Base-Base interactions energy: -31.708 where: short stacking energy: -26.910 Base-Backbone interact. energy: -0.018 local terms energy: -33.578338 where: bonds (distance) C4'-P energy: -10.500 bonds (distance) P-C4' energy: -3.902 flat angles C4'-P-C4' energy: -7.316 flat angles P-C4'-P energy: -5.042 tors. eta vs tors. theta energy: -6.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -82.439651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.439651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.439651 (E_RNA) where: Base-Base interactions energy: -43.923 where: short stacking energy: -17.504 Base-Backbone interact. energy: -0.237 local terms energy: -38.279392 where: bonds (distance) C4'-P energy: -9.022 bonds (distance) P-C4' energy: -9.732 flat angles C4'-P-C4' energy: -8.393 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -5.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -59.981802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.981802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.981802 (E_RNA) where: Base-Base interactions energy: -31.401 where: short stacking energy: -17.316 Base-Backbone interact. energy: -0.104 local terms energy: -28.476383 where: bonds (distance) C4'-P energy: -8.678 bonds (distance) P-C4' energy: -2.592 flat angles C4'-P-C4' energy: -7.253 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -1.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -59.087729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.087729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.087729 (E_RNA) where: Base-Base interactions energy: -26.688 where: short stacking energy: -19.660 Base-Backbone interact. energy: -0.098 local terms energy: -32.302454 where: bonds (distance) C4'-P energy: -7.929 bonds (distance) P-C4' energy: -9.601 flat angles C4'-P-C4' energy: -9.551 flat angles P-C4'-P energy: -2.052 tors. eta vs tors. theta energy: -3.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -45.942849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.942849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.942849 (E_RNA) where: Base-Base interactions energy: -18.235 where: short stacking energy: -17.437 Base-Backbone interact. energy: 0.260 local terms energy: -27.967404 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -9.904 flat angles C4'-P-C4' energy: -2.506 flat angles P-C4'-P energy: -3.348 tors. eta vs tors. theta energy: -1.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -59.551997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.551997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.551997 (E_RNA) where: Base-Base interactions energy: -28.357 where: short stacking energy: -26.465 Base-Backbone interact. energy: -0.002 local terms energy: -31.192860 where: bonds (distance) C4'-P energy: -4.431 bonds (distance) P-C4' energy: -7.463 flat angles C4'-P-C4' energy: -9.625 flat angles P-C4'-P energy: -1.949 tors. eta vs tors. theta energy: -7.726 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: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -51.656191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.656191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.656191 (E_RNA) where: Base-Base interactions energy: -27.019 where: short stacking energy: -4.785 Base-Backbone interact. energy: -0.124 local terms energy: -24.513931 where: bonds (distance) C4'-P energy: -8.865 bonds (distance) P-C4' energy: -9.485 flat angles C4'-P-C4' energy: -5.685 flat angles P-C4'-P energy: -3.964 tors. eta vs tors. theta energy: 3.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -108.138064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.138064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.138064 (E_RNA) where: Base-Base interactions energy: -63.030 where: short stacking energy: -34.302 Base-Backbone interact. energy: -0.001 local terms energy: -45.107256 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -8.389 flat angles C4'-P-C4' energy: -9.541 flat angles P-C4'-P energy: -6.428 tors. eta vs tors. theta energy: -10.171 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: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -105.850147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.850147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.850147 (E_RNA) where: Base-Base interactions energy: -65.409 where: short stacking energy: -29.577 Base-Backbone interact. energy: -0.052 local terms energy: -40.388770 where: bonds (distance) C4'-P energy: -9.663 bonds (distance) P-C4' energy: -7.690 flat angles C4'-P-C4' energy: -9.303 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: -7.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -75.295558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.295558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.295558 (E_RNA) where: Base-Base interactions energy: -43.982 where: short stacking energy: -27.235 Base-Backbone interact. energy: -0.038 local terms energy: -31.276229 where: bonds (distance) C4'-P energy: -8.811 bonds (distance) P-C4' energy: -6.001 flat angles C4'-P-C4' energy: -8.669 flat angles P-C4'-P energy: -4.226 tors. eta vs tors. theta energy: -3.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -73.395684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.395684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.395684 (E_RNA) where: Base-Base interactions energy: -30.961 where: short stacking energy: -30.961 Base-Backbone interact. energy: -0.107 local terms energy: -42.327643 where: bonds (distance) C4'-P energy: -6.699 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -7.837 flat angles P-C4'-P energy: -6.527 tors. eta vs tors. theta energy: -10.370 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: 460 Temperature: 1.100000 Total energy: -65.583814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.583814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.583814 (E_RNA) where: Base-Base interactions energy: -29.624 where: short stacking energy: -28.734 Base-Backbone interact. energy: -0.174 local terms energy: -35.785678 where: bonds (distance) C4'-P energy: -9.449 bonds (distance) P-C4' energy: -8.587 flat angles C4'-P-C4' energy: -8.933 flat angles P-C4'-P energy: -4.988 tors. eta vs tors. theta energy: -3.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -70.290516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.290516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.290516 (E_RNA) where: Base-Base interactions energy: -33.335 where: short stacking energy: -27.637 Base-Backbone interact. energy: -0.660 local terms energy: -36.294914 where: bonds (distance) C4'-P energy: -7.469 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -6.102 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: -5.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -56.201825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.201825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.201825 (E_RNA) where: Base-Base interactions energy: -27.646 where: short stacking energy: -26.131 Base-Backbone interact. energy: -0.009 local terms energy: -28.547288 where: bonds (distance) C4'-P energy: -7.941 bonds (distance) P-C4' energy: -8.157 flat angles C4'-P-C4' energy: -4.269 flat angles P-C4'-P energy: -2.391 tors. eta vs tors. theta energy: -5.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -48.513621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.513621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.513621 (E_RNA) where: Base-Base interactions energy: -19.225 where: short stacking energy: -10.247 Base-Backbone interact. energy: -0.391 local terms energy: -28.897684 where: bonds (distance) C4'-P energy: -4.894 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -10.930 flat angles P-C4'-P energy: -4.877 tors. eta vs tors. theta energy: 0.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -49.398496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.398496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.398496 (E_RNA) where: Base-Base interactions energy: -15.254 where: short stacking energy: -15.254 Base-Backbone interact. energy: -0.004 local terms energy: -34.140679 where: bonds (distance) C4'-P energy: -6.882 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -6.764 flat angles P-C4'-P energy: -5.803 tors. eta vs tors. theta energy: -3.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -49.825867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.825867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.825867 (E_RNA) where: Base-Base interactions energy: -20.271 where: short stacking energy: -11.044 Base-Backbone interact. energy: -0.001 local terms energy: -29.554255 where: bonds (distance) C4'-P energy: -8.186 bonds (distance) P-C4' energy: -10.373 flat angles C4'-P-C4' energy: -8.963 flat angles P-C4'-P energy: -2.937 tors. eta vs tors. theta energy: 0.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -101.481992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.481992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.481992 (E_RNA) where: Base-Base interactions energy: -61.178 where: short stacking energy: -25.021 Base-Backbone interact. energy: -0.001 local terms energy: -40.302428 where: bonds (distance) C4'-P energy: -8.658 bonds (distance) P-C4' energy: -9.273 flat angles C4'-P-C4' energy: -10.150 flat angles P-C4'-P energy: -6.200 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: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -106.773182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.773182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.773182 (E_RNA) where: Base-Base interactions energy: -62.095 where: short stacking energy: -32.932 Base-Backbone interact. energy: -0.007 local terms energy: -44.671752 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -11.085 flat angles C4'-P-C4' energy: -9.096 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -6.432 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: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -58.554176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.554176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.554176 (E_RNA) where: Base-Base interactions energy: -22.309 where: short stacking energy: -20.951 Base-Backbone interact. energy: -0.053 local terms energy: -36.192286 where: bonds (distance) C4'-P energy: -8.919 bonds (distance) P-C4' energy: -7.864 flat angles C4'-P-C4' energy: -10.840 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -1.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -66.285516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.285516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.285516 (E_RNA) where: Base-Base interactions energy: -32.721 where: short stacking energy: -24.507 Base-Backbone interact. energy: -0.143 local terms energy: -33.420825 where: bonds (distance) C4'-P energy: -8.446 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: -9.765 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -0.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -60.628409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.628409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.628409 (E_RNA) where: Base-Base interactions energy: -24.005 where: short stacking energy: -21.555 Base-Backbone interact. energy: -0.028 local terms energy: -36.595515 where: bonds (distance) C4'-P energy: -8.053 bonds (distance) P-C4' energy: -10.221 flat angles C4'-P-C4' energy: -7.641 flat angles P-C4'-P energy: -5.896 tors. eta vs tors. theta energy: -4.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -70.211164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.211164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.211164 (E_RNA) where: Base-Base interactions energy: -31.530 where: short stacking energy: -31.530 Base-Backbone interact. energy: -0.000 local terms energy: -38.680463 where: bonds (distance) C4'-P energy: -10.177 bonds (distance) P-C4' energy: -7.812 flat angles C4'-P-C4' energy: -7.104 flat angles P-C4'-P energy: -6.506 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: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -62.045386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.045386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.045386 (E_RNA) where: Base-Base interactions energy: -20.979 where: short stacking energy: -20.979 Base-Backbone interact. energy: -0.108 local terms energy: -40.958425 where: bonds (distance) C4'-P energy: -9.048 bonds (distance) P-C4' energy: -10.855 flat angles C4'-P-C4' energy: -7.036 flat angles P-C4'-P energy: -6.875 tors. eta vs tors. theta energy: -7.144 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: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -60.553647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.553647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.553647 (E_RNA) where: Base-Base interactions energy: -25.764 where: short stacking energy: -22.520 Base-Backbone interact. energy: -0.011 local terms energy: -34.778489 where: bonds (distance) C4'-P energy: -8.286 bonds (distance) P-C4' energy: -6.425 flat angles C4'-P-C4' energy: -9.071 flat angles P-C4'-P energy: -5.699 tors. eta vs tors. theta energy: -5.298 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: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -53.024537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.024537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.024537 (E_RNA) where: Base-Base interactions energy: -18.650 where: short stacking energy: -15.649 Base-Backbone interact. energy: -1.404 local terms energy: -32.970381 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -5.752 flat angles P-C4'-P energy: -4.083 tors. eta vs tors. theta energy: -3.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -50.951458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.951458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.951458 (E_RNA) where: Base-Base interactions energy: -22.601 where: short stacking energy: -18.472 Base-Backbone interact. energy: -0.000 local terms energy: -28.350166 where: bonds (distance) C4'-P energy: -7.358 bonds (distance) P-C4' energy: -9.668 flat angles C4'-P-C4' energy: -3.925 flat angles P-C4'-P energy: -6.274 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: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -102.057666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.057666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.057666 (E_RNA) where: Base-Base interactions energy: -58.540 where: short stacking energy: -32.344 Base-Backbone interact. energy: -0.626 local terms energy: -42.891331 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -7.666 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -8.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -98.322207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.322207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.322207 (E_RNA) where: Base-Base interactions energy: -56.141 where: short stacking energy: -30.662 Base-Backbone interact. energy: 0.294 local terms energy: -42.474466 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -10.566 flat angles P-C4'-P energy: -6.762 tors. eta vs tors. theta energy: -7.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -82.434289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.434289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.434289 (E_RNA) where: Base-Base interactions energy: -37.385 where: short stacking energy: -37.385 Base-Backbone interact. energy: -0.000 local terms energy: -45.049141 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -9.120 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -9.552 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: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -76.061116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.061116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.061116 (E_RNA) where: Base-Base interactions energy: -39.338 where: short stacking energy: -34.347 Base-Backbone interact. energy: -0.008 local terms energy: -36.715254 where: bonds (distance) C4'-P energy: -8.397 bonds (distance) P-C4' energy: -8.140 flat angles C4'-P-C4' energy: -8.911 flat angles P-C4'-P energy: -3.911 tors. eta vs tors. theta energy: -7.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -61.926382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.926382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.926382 (E_RNA) where: Base-Base interactions energy: -26.746 where: short stacking energy: -20.630 Base-Backbone interact. energy: -0.011 local terms energy: -35.169526 where: bonds (distance) C4'-P energy: -9.022 bonds (distance) P-C4' energy: -8.421 flat angles C4'-P-C4' energy: -5.494 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: -6.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -66.369468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.369468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.369468 (E_RNA) where: Base-Base interactions energy: -29.559 where: short stacking energy: -29.559 Base-Backbone interact. energy: -0.006 local terms energy: -36.804950 where: bonds (distance) C4'-P energy: -7.806 bonds (distance) P-C4' energy: -8.199 flat angles C4'-P-C4' energy: -8.047 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -6.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -53.509569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.509569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.509569 (E_RNA) where: Base-Base interactions energy: -24.948 where: short stacking energy: -24.539 Base-Backbone interact. energy: -0.002 local terms energy: -28.559329 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -5.017 flat angles C4'-P-C4' energy: -6.185 flat angles P-C4'-P energy: -4.404 tors. eta vs tors. theta energy: -2.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -52.044263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.044263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.044263 (E_RNA) where: Base-Base interactions energy: -24.556 where: short stacking energy: -17.857 Base-Backbone interact. energy: -0.453 local terms energy: -27.034809 where: bonds (distance) C4'-P energy: -8.740 bonds (distance) P-C4' energy: -10.383 flat angles C4'-P-C4' energy: -6.410 flat angles P-C4'-P energy: -4.090 tors. eta vs tors. theta energy: 2.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -60.931564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.931564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.931564 (E_RNA) where: Base-Base interactions energy: -28.012 where: short stacking energy: -22.177 Base-Backbone interact. energy: -0.028 local terms energy: -32.892327 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -10.057 flat angles C4'-P-C4' energy: -6.802 flat angles P-C4'-P energy: -1.062 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: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -47.476674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.476674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.476674 (E_RNA) where: Base-Base interactions energy: -15.741 where: short stacking energy: -15.741 Base-Backbone interact. energy: -0.003 local terms energy: -31.732791 where: bonds (distance) C4'-P energy: -7.345 bonds (distance) P-C4' energy: -9.255 flat angles C4'-P-C4' energy: -4.351 flat angles P-C4'-P energy: -5.159 tors. eta vs tors. theta energy: -5.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -93.075952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.075952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.075952 (E_RNA) where: Base-Base interactions energy: -56.738 where: short stacking energy: -24.682 Base-Backbone interact. energy: 0.421 local terms energy: -36.759246 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -9.757 flat angles C4'-P-C4' energy: -8.636 flat angles P-C4'-P energy: -6.816 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: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -94.331448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.331448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.331448 (E_RNA) where: Base-Base interactions energy: -54.844 where: short stacking energy: -24.233 Base-Backbone interact. energy: -1.524 local terms energy: -37.963364 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -10.401 flat angles C4'-P-C4' energy: -6.675 flat angles P-C4'-P energy: -6.080 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: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -72.656656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.656656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.656656 (E_RNA) where: Base-Base interactions energy: -29.211 where: short stacking energy: -27.523 Base-Backbone interact. energy: -0.016 local terms energy: -43.430202 where: bonds (distance) C4'-P energy: -8.614 bonds (distance) P-C4' energy: -9.595 flat angles C4'-P-C4' energy: -8.558 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -8.545 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: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -68.790708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.790708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.790708 (E_RNA) where: Base-Base interactions energy: -30.383 where: short stacking energy: -26.208 Base-Backbone interact. energy: -0.007 local terms energy: -38.400630 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -8.753 flat angles P-C4'-P energy: -6.149 tors. eta vs tors. theta energy: -6.635 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: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -63.295704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.295704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.295704 (E_RNA) where: Base-Base interactions energy: -28.829 where: short stacking energy: -18.964 Base-Backbone interact. energy: -0.004 local terms energy: -34.462899 where: bonds (distance) C4'-P energy: -8.410 bonds (distance) P-C4' energy: -11.088 flat angles C4'-P-C4' energy: -8.675 flat angles P-C4'-P energy: -2.149 tors. eta vs tors. theta energy: -4.141 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: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -57.106301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.106301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.106301 (E_RNA) where: Base-Base interactions energy: -20.539 where: short stacking energy: -20.539 Base-Backbone interact. energy: 1.136 local terms energy: -37.702594 where: bonds (distance) C4'-P energy: -9.878 bonds (distance) P-C4' energy: -8.070 flat angles C4'-P-C4' energy: -8.541 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: -4.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -58.173300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.173300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.173300 (E_RNA) where: Base-Base interactions energy: -20.129 where: short stacking energy: -20.129 Base-Backbone interact. energy: -0.002 local terms energy: -38.041724 where: bonds (distance) C4'-P energy: -9.353 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -9.766 flat angles P-C4'-P energy: -2.703 tors. eta vs tors. theta energy: -5.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -54.785241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.785241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.785241 (E_RNA) where: Base-Base interactions energy: -23.015 where: short stacking energy: -23.015 Base-Backbone interact. energy: -0.023 local terms energy: -31.747522 where: bonds (distance) C4'-P energy: -9.051 bonds (distance) P-C4' energy: -8.259 flat angles C4'-P-C4' energy: -7.258 flat angles P-C4'-P energy: -3.843 tors. eta vs tors. theta energy: -3.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -46.722221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.722221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.722221 (E_RNA) where: Base-Base interactions energy: -14.181 where: short stacking energy: -13.568 Base-Backbone interact. energy: -0.112 local terms energy: -32.429123 where: bonds (distance) C4'-P energy: -9.619 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -5.557 flat angles P-C4'-P energy: -5.503 tors. eta vs tors. theta energy: -1.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -40.313952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.313952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.313952 (E_RNA) where: Base-Base interactions energy: -16.824 where: short stacking energy: -14.740 Base-Backbone interact. energy: -0.115 local terms energy: -23.375521 where: bonds (distance) C4'-P energy: -6.518 bonds (distance) P-C4' energy: -6.367 flat angles C4'-P-C4' energy: -7.546 flat angles P-C4'-P energy: -3.552 tors. eta vs tors. theta energy: 0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -89.937351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.937351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.937351 (E_RNA) where: Base-Base interactions energy: -52.144 where: short stacking energy: -29.662 Base-Backbone interact. energy: -0.189 local terms energy: -37.604499 where: bonds (distance) C4'-P energy: -9.547 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -10.258 flat angles P-C4'-P energy: -3.155 tors. eta vs tors. theta energy: -4.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -101.276652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.276652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.276652 (E_RNA) where: Base-Base interactions energy: -61.297 where: short stacking energy: -35.652 Base-Backbone interact. energy: -0.067 local terms energy: -39.913382 where: bonds (distance) C4'-P energy: -7.922 bonds (distance) P-C4' energy: -9.612 flat angles C4'-P-C4' energy: -6.485 flat angles P-C4'-P energy: -5.377 tors. eta vs tors. theta energy: -10.518 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: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -68.169212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.169212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.169212 (E_RNA) where: Base-Base interactions energy: -29.975 where: short stacking energy: -29.975 Base-Backbone interact. energy: -0.041 local terms energy: -38.153192 where: bonds (distance) C4'-P energy: -7.483 bonds (distance) P-C4' energy: -9.267 flat angles C4'-P-C4' energy: -9.330 flat angles P-C4'-P energy: -5.964 tors. eta vs tors. theta energy: -6.109 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: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -65.342328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.342328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.342328 (E_RNA) where: Base-Base interactions energy: -23.347 where: short stacking energy: -23.347 Base-Backbone interact. energy: -0.000 local terms energy: -41.995278 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -11.600 flat angles C4'-P-C4' energy: -10.167 flat angles P-C4'-P energy: -4.259 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: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -72.393311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.393311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.393311 (E_RNA) where: Base-Base interactions energy: -33.895 where: short stacking energy: -32.763 Base-Backbone interact. energy: -0.000 local terms energy: -38.497894 where: bonds (distance) C4'-P energy: -9.797 bonds (distance) P-C4' energy: -5.864 flat angles C4'-P-C4' energy: -10.212 flat angles P-C4'-P energy: -5.191 tors. eta vs tors. theta energy: -7.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -57.253685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.253685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.253685 (E_RNA) where: Base-Base interactions energy: -21.080 where: short stacking energy: -14.564 Base-Backbone interact. energy: -0.651 local terms energy: -35.522734 where: bonds (distance) C4'-P energy: -8.818 bonds (distance) P-C4' energy: -8.259 flat angles C4'-P-C4' energy: -7.178 flat angles P-C4'-P energy: -7.735 tors. eta vs tors. theta energy: -3.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -59.799658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.799658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.799658 (E_RNA) where: Base-Base interactions energy: -25.487 where: short stacking energy: -13.816 Base-Backbone interact. energy: 0.111 local terms energy: -34.423758 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -10.584 flat angles C4'-P-C4' energy: -9.326 flat angles P-C4'-P energy: -4.391 tors. eta vs tors. theta energy: -0.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -57.100723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.100723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.100723 (E_RNA) where: Base-Base interactions energy: -22.880 where: short stacking energy: -21.289 Base-Backbone interact. energy: -0.184 local terms energy: -34.037219 where: bonds (distance) C4'-P energy: -5.337 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -9.688 flat angles P-C4'-P energy: -6.838 tors. eta vs tors. theta energy: -3.767 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: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -48.267722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.267722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.267722 (E_RNA) where: Base-Base interactions energy: -14.998 where: short stacking energy: -14.998 Base-Backbone interact. energy: -0.001 local terms energy: -33.267937 where: bonds (distance) C4'-P energy: -6.236 bonds (distance) P-C4' energy: -10.827 flat angles C4'-P-C4' energy: -5.895 flat angles P-C4'-P energy: -4.548 tors. eta vs tors. theta energy: -5.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -53.418786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.418786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.418786 (E_RNA) where: Base-Base interactions energy: -22.015 where: short stacking energy: -14.307 Base-Backbone interact. energy: -0.043 local terms energy: -31.360911 where: bonds (distance) C4'-P energy: -6.534 bonds (distance) P-C4' energy: -8.273 flat angles C4'-P-C4' energy: -8.234 flat angles P-C4'-P energy: -6.196 tors. eta vs tors. theta energy: -2.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -88.228732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.228732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.228732 (E_RNA) where: Base-Base interactions energy: -54.201 where: short stacking energy: -19.229 Base-Backbone interact. energy: -0.244 local terms energy: -33.783868 where: bonds (distance) C4'-P energy: -9.022 bonds (distance) P-C4' energy: -9.541 flat angles C4'-P-C4' energy: -7.676 flat angles P-C4'-P energy: -4.631 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: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -100.837629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.837629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.837629 (E_RNA) where: Base-Base interactions energy: -60.073 where: short stacking energy: -27.287 Base-Backbone interact. energy: -0.005 local terms energy: -40.759175 where: bonds (distance) C4'-P energy: -6.214 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -9.150 flat angles P-C4'-P energy: -6.182 tors. eta vs tors. theta energy: -8.335 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: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -68.094023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.094023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.094023 (E_RNA) where: Base-Base interactions energy: -23.754 where: short stacking energy: -23.754 Base-Backbone interact. energy: -0.012 local terms energy: -44.327998 where: bonds (distance) C4'-P energy: -7.957 bonds (distance) P-C4' energy: -10.917 flat angles C4'-P-C4' energy: -9.858 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -7.712 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: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -96.528925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.528925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.528925 (E_RNA) where: Base-Base interactions energy: -65.854 where: short stacking energy: -24.015 Base-Backbone interact. energy: -0.137 local terms energy: -30.538115 where: bonds (distance) C4'-P energy: -4.969 bonds (distance) P-C4' energy: -9.404 flat angles C4'-P-C4' energy: -8.804 flat angles P-C4'-P energy: -5.329 tors. eta vs tors. theta energy: -2.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -62.704286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.704286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.704286 (E_RNA) where: Base-Base interactions energy: -26.341 where: short stacking energy: -25.431 Base-Backbone interact. energy: -0.034 local terms energy: -36.328650 where: bonds (distance) C4'-P energy: -7.942 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -7.304 flat angles P-C4'-P energy: -6.383 tors. eta vs tors. theta energy: -4.060 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: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -57.920272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.920272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.920272 (E_RNA) where: Base-Base interactions energy: -18.451 where: short stacking energy: -18.451 Base-Backbone interact. energy: -0.030 local terms energy: -39.439971 where: bonds (distance) C4'-P energy: -8.621 bonds (distance) P-C4' energy: -9.178 flat angles C4'-P-C4' energy: -10.409 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: -3.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -57.044413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.044413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.044413 (E_RNA) where: Base-Base interactions energy: -23.595 where: short stacking energy: -23.324 Base-Backbone interact. energy: -0.066 local terms energy: -33.383273 where: bonds (distance) C4'-P energy: -3.284 bonds (distance) P-C4' energy: -9.500 flat angles C4'-P-C4' energy: -8.054 flat angles P-C4'-P energy: -5.439 tors. eta vs tors. theta energy: -7.107 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: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -57.723231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.723231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.723231 (E_RNA) where: Base-Base interactions energy: -29.514 where: short stacking energy: -12.465 Base-Backbone interact. energy: -0.094 local terms energy: -28.116079 where: bonds (distance) C4'-P energy: -8.240 bonds (distance) P-C4' energy: -6.889 flat angles C4'-P-C4' energy: -7.304 flat angles P-C4'-P energy: -4.468 tors. eta vs tors. theta energy: -1.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -45.747485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.747485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.747485 (E_RNA) where: Base-Base interactions energy: -14.106 where: short stacking energy: -9.920 Base-Backbone interact. energy: -0.816 local terms energy: -30.826211 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -9.671 flat angles C4'-P-C4' energy: -9.228 flat angles P-C4'-P energy: -3.896 tors. eta vs tors. theta energy: 2.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -48.460314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.460314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.460314 (E_RNA) where: Base-Base interactions energy: -17.291 where: short stacking energy: -17.107 Base-Backbone interact. energy: -0.110 local terms energy: -31.059238 where: bonds (distance) C4'-P energy: -7.527 bonds (distance) P-C4' energy: -9.420 flat angles C4'-P-C4' energy: -9.842 flat angles P-C4'-P energy: -3.484 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: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -108.987714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.987714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.987714 (E_RNA) where: Base-Base interactions energy: -67.468 where: short stacking energy: -34.713 Base-Backbone interact. energy: -0.104 local terms energy: -41.416369 where: bonds (distance) C4'-P energy: -8.509 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -6.652 flat angles P-C4'-P energy: -4.856 tors. eta vs tors. theta energy: -12.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -91.874811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.874811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.874811 (E_RNA) where: Base-Base interactions energy: -56.015 where: short stacking energy: -30.757 Base-Backbone interact. energy: -0.089 local terms energy: -35.770614 where: bonds (distance) C4'-P energy: -8.592 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -6.514 flat angles P-C4'-P energy: -4.150 tors. eta vs tors. theta energy: -8.728 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: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -73.922322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.922322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.922322 (E_RNA) where: Base-Base interactions energy: -38.940 where: short stacking energy: -25.896 Base-Backbone interact. energy: -0.052 local terms energy: -34.930248 where: bonds (distance) C4'-P energy: -8.604 bonds (distance) P-C4' energy: -9.935 flat angles C4'-P-C4' energy: -9.937 flat angles P-C4'-P energy: -3.077 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: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -76.283467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.283467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.283467 (E_RNA) where: Base-Base interactions energy: -36.936 where: short stacking energy: -36.936 Base-Backbone interact. energy: -0.003 local terms energy: -39.345358 where: bonds (distance) C4'-P energy: -9.547 bonds (distance) P-C4' energy: -7.235 flat angles C4'-P-C4' energy: -9.507 flat angles P-C4'-P energy: -4.222 tors. eta vs tors. theta energy: -8.835 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: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -57.786775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.786775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.786775 (E_RNA) where: Base-Base interactions energy: -22.373 where: short stacking energy: -8.469 Base-Backbone interact. energy: -0.101 local terms energy: -35.313297 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -9.072 flat angles C4'-P-C4' energy: -9.411 flat angles P-C4'-P energy: -4.688 tors. eta vs tors. theta energy: -1.687 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: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -57.282674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.282674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.282674 (E_RNA) where: Base-Base interactions energy: -20.504 where: short stacking energy: -19.567 Base-Backbone interact. energy: -0.076 local terms energy: -36.702348 where: bonds (distance) C4'-P energy: -7.499 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -9.766 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -3.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -52.490942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.490942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.490942 (E_RNA) where: Base-Base interactions energy: -19.951 where: short stacking energy: -19.951 Base-Backbone interact. energy: -0.100 local terms energy: -32.439373 where: bonds (distance) C4'-P energy: -6.679 bonds (distance) P-C4' energy: -9.214 flat angles C4'-P-C4' energy: -3.763 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -5.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -57.751606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.751606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.751606 (E_RNA) where: Base-Base interactions energy: -28.382 where: short stacking energy: -28.382 Base-Backbone interact. energy: -0.022 local terms energy: -29.347740 where: bonds (distance) C4'-P energy: -3.504 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -5.426 flat angles P-C4'-P energy: -3.347 tors. eta vs tors. theta energy: -6.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -44.235908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.235908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.235908 (E_RNA) where: Base-Base interactions energy: -18.466 where: short stacking energy: -18.257 Base-Backbone interact. energy: 0.142 local terms energy: -25.912832 where: bonds (distance) C4'-P energy: -6.037 bonds (distance) P-C4' energy: -8.273 flat angles C4'-P-C4' energy: -7.094 flat angles P-C4'-P energy: -5.355 tors. eta vs tors. theta energy: 0.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -53.298741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.298741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.298741 (E_RNA) where: Base-Base interactions energy: -15.575 where: short stacking energy: -15.384 Base-Backbone interact. energy: 0.616 local terms energy: -38.339021 where: bonds (distance) C4'-P energy: -8.766 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -8.533 flat angles P-C4'-P energy: -6.674 tors. eta vs tors. theta energy: -3.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -103.602348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.602348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.602348 (E_RNA) where: Base-Base interactions energy: -65.142 where: short stacking energy: -34.707 Base-Backbone interact. energy: -0.102 local terms energy: -38.358314 where: bonds (distance) C4'-P energy: -8.877 bonds (distance) P-C4' energy: -8.551 flat angles C4'-P-C4' energy: -7.887 flat angles P-C4'-P energy: -6.262 tors. eta vs tors. theta energy: -6.782 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: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -93.634530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.634530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.634530 (E_RNA) where: Base-Base interactions energy: -59.453 where: short stacking energy: -30.982 Base-Backbone interact. energy: 0.020 local terms energy: -34.201907 where: bonds (distance) C4'-P energy: -6.499 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -6.870 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -5.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -95.047388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.047388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.047388 (E_RNA) where: Base-Base interactions energy: -55.167 where: short stacking energy: -36.177 Base-Backbone interact. energy: -0.013 local terms energy: -39.867840 where: bonds (distance) C4'-P energy: -6.576 bonds (distance) P-C4' energy: -10.218 flat angles C4'-P-C4' energy: -9.379 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -6.128 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: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -77.883467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.883467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.883467 (E_RNA) where: Base-Base interactions energy: -44.384 where: short stacking energy: -28.161 Base-Backbone interact. energy: -0.290 local terms energy: -33.209413 where: bonds (distance) C4'-P energy: -8.653 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -3.171 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -5.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -68.820064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.820064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.820064 (E_RNA) where: Base-Base interactions energy: -34.105 where: short stacking energy: -28.466 Base-Backbone interact. energy: -0.038 local terms energy: -34.677683 where: bonds (distance) C4'-P energy: -10.608 bonds (distance) P-C4' energy: -8.784 flat angles C4'-P-C4' energy: -8.766 flat angles P-C4'-P energy: -2.387 tors. eta vs tors. theta energy: -4.133 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: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -56.402423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.402423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.402423 (E_RNA) where: Base-Base interactions energy: -31.239 where: short stacking energy: -14.891 Base-Backbone interact. energy: -0.060 local terms energy: -25.103432 where: bonds (distance) C4'-P energy: -5.487 bonds (distance) P-C4' energy: -8.787 flat angles C4'-P-C4' energy: -7.524 flat angles P-C4'-P energy: -4.120 tors. eta vs tors. theta energy: 0.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -55.982953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.982953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.982953 (E_RNA) where: Base-Base interactions energy: -23.399 where: short stacking energy: -23.399 Base-Backbone interact. energy: 1.233 local terms energy: -33.817124 where: bonds (distance) C4'-P energy: -8.107 bonds (distance) P-C4' energy: -9.485 flat angles C4'-P-C4' energy: -5.517 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: -4.467 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: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -49.369919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.369919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.369919 (E_RNA) where: Base-Base interactions energy: -22.185 where: short stacking energy: -16.579 Base-Backbone interact. energy: -0.039 local terms energy: -27.146296 where: bonds (distance) C4'-P energy: -7.826 bonds (distance) P-C4' energy: -6.438 flat angles C4'-P-C4' energy: -6.340 flat angles P-C4'-P energy: -5.104 tors. eta vs tors. theta energy: -1.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -53.274374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.274374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.274374 (E_RNA) where: Base-Base interactions energy: -21.779 where: short stacking energy: -19.241 Base-Backbone interact. energy: -0.083 local terms energy: -31.412078 where: bonds (distance) C4'-P energy: -9.609 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -7.380 flat angles P-C4'-P energy: -2.434 tors. eta vs tors. theta energy: -2.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -48.232762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.232762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.232762 (E_RNA) where: Base-Base interactions energy: -16.168 where: short stacking energy: -16.168 Base-Backbone interact. energy: -0.299 local terms energy: -31.765748 where: bonds (distance) C4'-P energy: -8.849 bonds (distance) P-C4' energy: -9.140 flat angles C4'-P-C4' energy: -7.725 flat angles P-C4'-P energy: -3.966 tors. eta vs tors. theta energy: -2.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -97.272271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.272271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.272271 (E_RNA) where: Base-Base interactions energy: -57.145 where: short stacking energy: -26.897 Base-Backbone interact. energy: -0.098 local terms energy: -40.029968 where: bonds (distance) C4'-P energy: -10.007 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -8.702 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: -4.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -95.799697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.799697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.799697 (E_RNA) where: Base-Base interactions energy: -58.579 where: short stacking energy: -28.916 Base-Backbone interact. energy: -0.254 local terms energy: -36.966494 where: bonds (distance) C4'-P energy: -9.598 bonds (distance) P-C4' energy: -6.510 flat angles C4'-P-C4' energy: -8.137 flat angles P-C4'-P energy: -4.848 tors. eta vs tors. theta energy: -7.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -86.016960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.016960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.016960 (E_RNA) where: Base-Base interactions energy: -51.182 where: short stacking energy: -29.316 Base-Backbone interact. energy: -0.091 local terms energy: -34.743816 where: bonds (distance) C4'-P energy: -9.253 bonds (distance) P-C4' energy: -6.833 flat angles C4'-P-C4' energy: -8.981 flat angles P-C4'-P energy: -3.693 tors. eta vs tors. theta energy: -5.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -89.521000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.521000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.521000 (E_RNA) where: Base-Base interactions energy: -52.674 where: short stacking energy: -31.005 Base-Backbone interact. energy: -0.036 local terms energy: -36.810638 where: bonds (distance) C4'-P energy: -7.639 bonds (distance) P-C4' energy: -7.833 flat angles C4'-P-C4' energy: -9.814 flat angles P-C4'-P energy: -5.085 tors. eta vs tors. theta energy: -6.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -64.740746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.740746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.740746 (E_RNA) where: Base-Base interactions energy: -30.742 where: short stacking energy: -23.381 Base-Backbone interact. energy: -0.008 local terms energy: -33.990971 where: bonds (distance) C4'-P energy: -8.574 bonds (distance) P-C4' energy: -8.563 flat angles C4'-P-C4' energy: -4.419 flat angles P-C4'-P energy: -5.897 tors. eta vs tors. theta energy: -6.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -62.909350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.909350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.909350 (E_RNA) where: Base-Base interactions energy: -27.458 where: short stacking energy: -17.063 Base-Backbone interact. energy: -0.002 local terms energy: -35.448743 where: bonds (distance) C4'-P energy: -7.647 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -7.630 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -59.454015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.454015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.454015 (E_RNA) where: Base-Base interactions energy: -23.961 where: short stacking energy: -16.532 Base-Backbone interact. energy: -0.102 local terms energy: -35.391452 where: bonds (distance) C4'-P energy: -6.832 bonds (distance) P-C4' energy: -8.628 flat angles C4'-P-C4' energy: -9.403 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -3.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -53.861467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.861467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.861467 (E_RNA) where: Base-Base interactions energy: -21.989 where: short stacking energy: -21.012 Base-Backbone interact. energy: -0.068 local terms energy: -31.804684 where: bonds (distance) C4'-P energy: -6.832 bonds (distance) P-C4' energy: -8.142 flat angles C4'-P-C4' energy: -9.303 flat angles P-C4'-P energy: -5.367 tors. eta vs tors. theta energy: -2.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -47.448024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.448024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.448024 (E_RNA) where: Base-Base interactions energy: -24.341 where: short stacking energy: -23.793 Base-Backbone interact. energy: -0.077 local terms energy: -23.030212 where: bonds (distance) C4'-P energy: -4.642 bonds (distance) P-C4' energy: -8.336 flat angles C4'-P-C4' energy: -3.848 flat angles P-C4'-P energy: -2.660 tors. eta vs tors. theta energy: -3.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -51.019941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.019941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.019941 (E_RNA) where: Base-Base interactions energy: -16.281 where: short stacking energy: -15.641 Base-Backbone interact. energy: 1.238 local terms energy: -35.977166 where: bonds (distance) C4'-P energy: -9.795 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -9.872 flat angles P-C4'-P energy: -4.351 tors. eta vs tors. theta energy: -0.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -100.476867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.476867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.476867 (E_RNA) where: Base-Base interactions energy: -56.615 where: short stacking energy: -33.098 Base-Backbone interact. energy: -0.004 local terms energy: -43.857972 where: bonds (distance) C4'-P energy: -7.204 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -10.257 flat angles P-C4'-P energy: -5.279 tors. eta vs tors. theta energy: -10.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -95.015744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.015744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.015744 (E_RNA) where: Base-Base interactions energy: -56.851 where: short stacking energy: -31.025 Base-Backbone interact. energy: -0.350 local terms energy: -37.814784 where: bonds (distance) C4'-P energy: -7.933 bonds (distance) P-C4' energy: -9.510 flat angles C4'-P-C4' energy: -11.359 flat angles P-C4'-P energy: -5.846 tors. eta vs tors. theta energy: -3.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -93.692876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.692876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.692876 (E_RNA) where: Base-Base interactions energy: -58.624 where: short stacking energy: -18.236 Base-Backbone interact. energy: -0.092 local terms energy: -34.976597 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -7.916 flat angles P-C4'-P energy: -5.867 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: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -72.792377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.792377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.792377 (E_RNA) where: Base-Base interactions energy: -39.721 where: short stacking energy: -28.889 Base-Backbone interact. energy: -0.006 local terms energy: -33.064684 where: bonds (distance) C4'-P energy: -6.935 bonds (distance) P-C4' energy: -9.370 flat angles C4'-P-C4' energy: -9.500 flat angles P-C4'-P energy: -1.299 tors. eta vs tors. theta energy: -5.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -88.642954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.642954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.642954 (E_RNA) where: Base-Base interactions energy: -60.735 where: short stacking energy: -23.257 Base-Backbone interact. energy: -0.078 local terms energy: -27.829618 where: bonds (distance) C4'-P energy: -7.495 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -5.006 flat angles P-C4'-P energy: -4.444 tors. eta vs tors. theta energy: -2.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -65.376657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.376657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.376657 (E_RNA) where: Base-Base interactions energy: -30.625 where: short stacking energy: -29.628 Base-Backbone interact. energy: -0.000 local terms energy: -34.751099 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -6.564 flat angles P-C4'-P energy: -2.396 tors. eta vs tors. theta energy: -6.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -62.056576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.056576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.056576 (E_RNA) where: Base-Base interactions energy: -24.375 where: short stacking energy: -24.375 Base-Backbone interact. energy: -0.002 local terms energy: -37.680216 where: bonds (distance) C4'-P energy: -7.065 bonds (distance) P-C4' energy: -8.181 flat angles C4'-P-C4' energy: -9.130 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -6.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -61.961992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.961992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.961992 (E_RNA) where: Base-Base interactions energy: -26.623 where: short stacking energy: -21.970 Base-Backbone interact. energy: -0.090 local terms energy: -35.249256 where: bonds (distance) C4'-P energy: -8.686 bonds (distance) P-C4' energy: -9.518 flat angles C4'-P-C4' energy: -7.299 flat angles P-C4'-P energy: -4.814 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: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -50.157765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.157765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.157765 (E_RNA) where: Base-Base interactions energy: -18.510 where: short stacking energy: -16.468 Base-Backbone interact. energy: -0.433 local terms energy: -31.214983 where: bonds (distance) C4'-P energy: -4.414 bonds (distance) P-C4' energy: -10.405 flat angles C4'-P-C4' energy: -9.951 flat angles P-C4'-P energy: -7.517 tors. eta vs tors. theta energy: 1.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -54.862487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.862487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.862487 (E_RNA) where: Base-Base interactions energy: -18.844 where: short stacking energy: -18.844 Base-Backbone interact. energy: -0.001 local terms energy: -36.017737 where: bonds (distance) C4'-P energy: -8.285 bonds (distance) P-C4' energy: -9.117 flat angles C4'-P-C4' energy: -7.595 flat angles P-C4'-P energy: -6.759 tors. eta vs tors. theta energy: -4.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -111.699095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.699095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.699095 (E_RNA) where: Base-Base interactions energy: -67.969 where: short stacking energy: -33.127 Base-Backbone interact. energy: -0.005 local terms energy: -43.725641 where: bonds (distance) C4'-P energy: -8.501 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -9.813 flat angles P-C4'-P energy: -5.609 tors. eta vs tors. theta energy: -8.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -84.693314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.693314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.693314 (E_RNA) where: Base-Base interactions energy: -48.866 where: short stacking energy: -32.970 Base-Backbone interact. energy: -0.072 local terms energy: -35.754838 where: bonds (distance) C4'-P energy: -9.084 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -8.451 flat angles P-C4'-P energy: -3.826 tors. eta vs tors. theta energy: -4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -93.031696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.031696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.031696 (E_RNA) where: Base-Base interactions energy: -58.943 where: short stacking energy: -26.983 Base-Backbone interact. energy: -0.001 local terms energy: -34.088009 where: bonds (distance) C4'-P energy: -2.676 bonds (distance) P-C4' energy: -8.140 flat angles C4'-P-C4' energy: -9.586 flat angles P-C4'-P energy: -6.815 tors. eta vs tors. theta energy: -6.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -67.979610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.979610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.979610 (E_RNA) where: Base-Base interactions energy: -31.123 where: short stacking energy: -22.062 Base-Backbone interact. energy: -0.082 local terms energy: -36.774321 where: bonds (distance) C4'-P energy: -8.679 bonds (distance) P-C4' energy: -6.926 flat angles C4'-P-C4' energy: -5.918 flat angles P-C4'-P energy: -5.338 tors. eta vs tors. theta energy: -9.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -55.342129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.342129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.342129 (E_RNA) where: Base-Base interactions energy: -21.758 where: short stacking energy: -21.758 Base-Backbone interact. energy: -0.052 local terms energy: -33.531931 where: bonds (distance) C4'-P energy: -6.521 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -10.522 flat angles P-C4'-P energy: -5.804 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: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -60.158779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.158779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.158779 (E_RNA) where: Base-Base interactions energy: -21.591 where: short stacking energy: -21.591 Base-Backbone interact. energy: -0.102 local terms energy: -38.465451 where: bonds (distance) C4'-P energy: -8.493 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -9.872 flat angles P-C4'-P energy: -6.648 tors. eta vs tors. theta energy: -3.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -51.241521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.241521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.241521 (E_RNA) where: Base-Base interactions energy: -24.440 where: short stacking energy: -19.968 Base-Backbone interact. energy: 1.194 local terms energy: -27.995598 where: bonds (distance) C4'-P energy: -6.244 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -8.964 flat angles P-C4'-P energy: -5.513 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: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -57.947587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.947587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.947587 (E_RNA) where: Base-Base interactions energy: -21.901 where: short stacking energy: -21.901 Base-Backbone interact. energy: -0.000 local terms energy: -36.046576 where: bonds (distance) C4'-P energy: -8.756 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -9.194 flat angles P-C4'-P energy: -2.566 tors. eta vs tors. theta energy: -4.850 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: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -52.302090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.302090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.302090 (E_RNA) where: Base-Base interactions energy: -24.063 where: short stacking energy: -24.063 Base-Backbone interact. energy: -0.011 local terms energy: -28.228417 where: bonds (distance) C4'-P energy: -3.830 bonds (distance) P-C4' energy: -6.177 flat angles C4'-P-C4' energy: -6.966 flat angles P-C4'-P energy: -4.414 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: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -47.847971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.847971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.847971 (E_RNA) where: Base-Base interactions energy: -18.323 where: short stacking energy: -18.320 Base-Backbone interact. energy: -0.014 local terms energy: -29.510590 where: bonds (distance) C4'-P energy: -7.876 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -5.204 flat angles P-C4'-P energy: -5.844 tors. eta vs tors. theta energy: -0.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -103.804384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.804384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.804384 (E_RNA) where: Base-Base interactions energy: -64.646 where: short stacking energy: -29.578 Base-Backbone interact. energy: -0.104 local terms energy: -39.055053 where: bonds (distance) C4'-P energy: -8.632 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -7.839 flat angles P-C4'-P energy: -4.306 tors. eta vs tors. theta energy: -8.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -103.149565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.149565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.149565 (E_RNA) where: Base-Base interactions energy: -61.079 where: short stacking energy: -28.742 Base-Backbone interact. energy: -0.005 local terms energy: -42.065251 where: bonds (distance) C4'-P energy: -9.999 bonds (distance) P-C4' energy: -9.267 flat angles C4'-P-C4' energy: -10.651 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -5.615 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: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -94.160822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.160822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.160822 (E_RNA) where: Base-Base interactions energy: -55.327 where: short stacking energy: -22.610 Base-Backbone interact. energy: -0.001 local terms energy: -38.832808 where: bonds (distance) C4'-P energy: -8.810 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -6.639 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: -6.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -67.191998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.191998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.191998 (E_RNA) where: Base-Base interactions energy: -29.990 where: short stacking energy: -26.552 Base-Backbone interact. energy: -0.001 local terms energy: -37.201729 where: bonds (distance) C4'-P energy: -6.431 bonds (distance) P-C4' energy: -7.600 flat angles C4'-P-C4' energy: -10.338 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -4.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -67.585580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.585580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.585580 (E_RNA) where: Base-Base interactions energy: -30.352 where: short stacking energy: -22.631 Base-Backbone interact. energy: -0.002 local terms energy: -37.231414 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -5.491 flat angles C4'-P-C4' energy: -10.156 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: -5.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -62.913958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.913958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.913958 (E_RNA) where: Base-Base interactions energy: -29.166 where: short stacking energy: -29.166 Base-Backbone interact. energy: -0.001 local terms energy: -33.747252 where: bonds (distance) C4'-P energy: -8.431 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -7.263 flat angles P-C4'-P energy: -6.242 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: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -61.778494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.778494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.778494 (E_RNA) where: Base-Base interactions energy: -27.880 where: short stacking energy: -24.169 Base-Backbone interact. energy: -0.013 local terms energy: -33.884881 where: bonds (distance) C4'-P energy: -8.070 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -7.286 flat angles P-C4'-P energy: -1.234 tors. eta vs tors. theta energy: -6.451 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: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -59.341550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.341550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.341550 (E_RNA) where: Base-Base interactions energy: -32.524 where: short stacking energy: -25.796 Base-Backbone interact. energy: -0.039 local terms energy: -26.778552 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -7.223 flat angles C4'-P-C4' energy: -3.929 flat angles P-C4'-P energy: -1.405 tors. eta vs tors. theta energy: -4.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -56.111644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.111644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.111644 (E_RNA) where: Base-Base interactions energy: -22.455 where: short stacking energy: -22.455 Base-Backbone interact. energy: -0.001 local terms energy: -33.656438 where: bonds (distance) C4'-P energy: -8.766 bonds (distance) P-C4' energy: -9.171 flat angles C4'-P-C4' energy: -8.081 flat angles P-C4'-P energy: -4.731 tors. eta vs tors. theta energy: -2.907 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: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -48.364915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.364915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.364915 (E_RNA) where: Base-Base interactions energy: -17.217 where: short stacking energy: -17.217 Base-Backbone interact. energy: -0.778 local terms energy: -30.369940 where: bonds (distance) C4'-P energy: -5.818 bonds (distance) P-C4' energy: -9.278 flat angles C4'-P-C4' energy: -3.385 flat angles P-C4'-P energy: -7.832 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: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -110.461715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.461715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.461715 (E_RNA) where: Base-Base interactions energy: -70.256 where: short stacking energy: -35.588 Base-Backbone interact. energy: -0.033 local terms energy: -40.173288 where: bonds (distance) C4'-P energy: -8.997 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -8.853 flat angles P-C4'-P energy: -3.104 tors. eta vs tors. theta energy: -9.033 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: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -97.152775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.152775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.152775 (E_RNA) where: Base-Base interactions energy: -56.611 where: short stacking energy: -28.510 Base-Backbone interact. energy: -0.160 local terms energy: -40.381610 where: bonds (distance) C4'-P energy: -9.149 bonds (distance) P-C4' energy: -9.252 flat angles C4'-P-C4' energy: -7.790 flat angles P-C4'-P energy: -5.424 tors. eta vs tors. theta energy: -8.767 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: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -91.146337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.146337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.146337 (E_RNA) where: Base-Base interactions energy: -55.501 where: short stacking energy: -29.874 Base-Backbone interact. energy: -0.103 local terms energy: -35.542442 where: bonds (distance) C4'-P energy: -4.924 bonds (distance) P-C4' energy: -10.091 flat angles C4'-P-C4' energy: -7.891 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -5.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -69.139002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.139002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.139002 (E_RNA) where: Base-Base interactions energy: -26.114 where: short stacking energy: -25.659 Base-Backbone interact. energy: -0.093 local terms energy: -42.931340 where: bonds (distance) C4'-P energy: -10.152 bonds (distance) P-C4' energy: -8.978 flat angles C4'-P-C4' energy: -7.969 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -7.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -65.895539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.895539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.895539 (E_RNA) where: Base-Base interactions energy: -27.027 where: short stacking energy: -17.482 Base-Backbone interact. energy: -0.960 local terms energy: -37.908706 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -7.261 flat angles C4'-P-C4' energy: -10.236 flat angles P-C4'-P energy: -5.569 tors. eta vs tors. theta energy: -4.790 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: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -54.759874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.759874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.759874 (E_RNA) where: Base-Base interactions energy: -29.516 where: short stacking energy: -17.744 Base-Backbone interact. energy: -0.029 local terms energy: -25.214576 where: bonds (distance) C4'-P energy: -5.768 bonds (distance) P-C4' energy: -10.158 flat angles C4'-P-C4' energy: -7.193 flat angles P-C4'-P energy: -3.654 tors. eta vs tors. theta energy: 1.558 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: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -57.880356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.880356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.880356 (E_RNA) where: Base-Base interactions energy: -21.901 where: short stacking energy: -21.901 Base-Backbone interact. energy: -0.083 local terms energy: -35.896405 where: bonds (distance) C4'-P energy: -8.678 bonds (distance) P-C4' energy: -7.699 flat angles C4'-P-C4' energy: -10.315 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -2.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -59.294754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.294754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.294754 (E_RNA) where: Base-Base interactions energy: -30.179 where: short stacking energy: -21.693 Base-Backbone interact. energy: -0.100 local terms energy: -29.015338 where: bonds (distance) C4'-P energy: -7.503 bonds (distance) P-C4' energy: -8.492 flat angles C4'-P-C4' energy: -7.466 flat angles P-C4'-P energy: -3.226 tors. eta vs tors. theta energy: -2.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -65.555705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.555705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.555705 (E_RNA) where: Base-Base interactions energy: -27.017 where: short stacking energy: -12.319 Base-Backbone interact. energy: -0.004 local terms energy: -38.534680 where: bonds (distance) C4'-P energy: -10.765 bonds (distance) P-C4' energy: -9.496 flat angles C4'-P-C4' energy: -9.946 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: -2.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -48.946938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.946938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.946938 (E_RNA) where: Base-Base interactions energy: -21.837 where: short stacking energy: -13.336 Base-Backbone interact. energy: -0.606 local terms energy: -26.503734 where: bonds (distance) C4'-P energy: -4.664 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -8.548 flat angles P-C4'-P energy: -5.719 tors. eta vs tors. theta energy: 0.598 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: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -106.821026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.821026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.821026 (E_RNA) where: Base-Base interactions energy: -64.405 where: short stacking energy: -31.907 Base-Backbone interact. energy: -0.005 local terms energy: -42.411092 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -7.877 flat angles C4'-P-C4' energy: -9.743 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -7.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -90.802311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.802311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.802311 (E_RNA) where: Base-Base interactions energy: -58.207 where: short stacking energy: -28.708 Base-Backbone interact. energy: -0.505 local terms energy: -32.090190 where: bonds (distance) C4'-P energy: -7.369 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.142 flat angles P-C4'-P energy: -4.139 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: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -92.788081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.788081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.788081 (E_RNA) where: Base-Base interactions energy: -52.202 where: short stacking energy: -27.350 Base-Backbone interact. energy: -0.103 local terms energy: -40.483816 where: bonds (distance) C4'-P energy: -7.015 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -10.131 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -7.893 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: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -67.125918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.125918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.125918 (E_RNA) where: Base-Base interactions energy: -29.247 where: short stacking energy: -21.923 Base-Backbone interact. energy: -0.002 local terms energy: -37.876835 where: bonds (distance) C4'-P energy: -6.814 bonds (distance) P-C4' energy: -10.569 flat angles C4'-P-C4' energy: -10.861 flat angles P-C4'-P energy: -4.974 tors. eta vs tors. theta energy: -4.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -58.845718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.845718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.845718 (E_RNA) where: Base-Base interactions energy: -28.013 where: short stacking energy: -20.450 Base-Backbone interact. energy: -0.244 local terms energy: -30.588704 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -7.773 flat angles C4'-P-C4' energy: -5.437 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -62.177897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.177897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.177897 (E_RNA) where: Base-Base interactions energy: -32.404 where: short stacking energy: -18.447 Base-Backbone interact. energy: -0.110 local terms energy: -29.663677 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -3.145 flat angles P-C4'-P energy: -5.948 tors. eta vs tors. theta energy: -1.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -58.487910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.487910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.487910 (E_RNA) where: Base-Base interactions energy: -26.569 where: short stacking energy: -22.965 Base-Backbone interact. energy: -0.017 local terms energy: -31.902086 where: bonds (distance) C4'-P energy: -5.760 bonds (distance) P-C4' energy: -7.472 flat angles C4'-P-C4' energy: -9.884 flat angles P-C4'-P energy: -6.483 tors. eta vs tors. theta energy: -2.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -54.110602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.110602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.110602 (E_RNA) where: Base-Base interactions energy: -16.338 where: short stacking energy: -14.346 Base-Backbone interact. energy: -0.089 local terms energy: -37.683131 where: bonds (distance) C4'-P energy: -9.887 bonds (distance) P-C4' energy: -7.410 flat angles C4'-P-C4' energy: -9.795 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -5.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -54.629733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.629733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.629733 (E_RNA) where: Base-Base interactions energy: -24.368 where: short stacking energy: -24.368 Base-Backbone interact. energy: -0.031 local terms energy: -30.230953 where: bonds (distance) C4'-P energy: -7.558 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -8.280 flat angles P-C4'-P energy: -3.597 tors. eta vs tors. theta energy: -1.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -58.349151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.349151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.349151 (E_RNA) where: Base-Base interactions energy: -25.143 where: short stacking energy: -11.630 Base-Backbone interact. energy: -1.246 local terms energy: -31.960764 where: bonds (distance) C4'-P energy: -8.653 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -8.642 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -0.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -108.672717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.672717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.672717 (E_RNA) where: Base-Base interactions energy: -63.658 where: short stacking energy: -30.766 Base-Backbone interact. energy: 0.276 local terms energy: -45.290662 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -10.206 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -7.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -107.747834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.747834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.747834 (E_RNA) where: Base-Base interactions energy: -70.559 where: short stacking energy: -27.467 Base-Backbone interact. energy: -0.020 local terms energy: -37.168740 where: bonds (distance) C4'-P energy: -8.890 bonds (distance) P-C4' energy: -9.453 flat angles C4'-P-C4' energy: -7.714 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -4.518 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: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -90.319258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.319258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.319258 (E_RNA) where: Base-Base interactions energy: -51.604 where: short stacking energy: -22.940 Base-Backbone interact. energy: -0.553 local terms energy: -38.162053 where: bonds (distance) C4'-P energy: -7.416 bonds (distance) P-C4' energy: -10.327 flat angles C4'-P-C4' energy: -6.799 flat angles P-C4'-P energy: -7.110 tors. eta vs tors. theta energy: -6.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -88.445074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.445074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.445074 (E_RNA) where: Base-Base interactions energy: -52.729 where: short stacking energy: -25.150 Base-Backbone interact. energy: -0.004 local terms energy: -35.712477 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -9.056 flat angles C4'-P-C4' energy: -10.085 flat angles P-C4'-P energy: -3.758 tors. eta vs tors. theta energy: -2.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -57.226666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.226666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.226666 (E_RNA) where: Base-Base interactions energy: -21.772 where: short stacking energy: -14.473 Base-Backbone interact. energy: -0.433 local terms energy: -35.022150 where: bonds (distance) C4'-P energy: -9.342 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -6.778 flat angles P-C4'-P energy: -6.342 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: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -74.723648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.723648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.723648 (E_RNA) where: Base-Base interactions energy: -40.105 where: short stacking energy: -18.803 Base-Backbone interact. energy: -0.413 local terms energy: -34.204992 where: bonds (distance) C4'-P energy: -10.417 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -10.042 flat angles P-C4'-P energy: -4.105 tors. eta vs tors. theta energy: -1.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -58.257395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.257395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.257395 (E_RNA) where: Base-Base interactions energy: -28.882 where: short stacking energy: -23.924 Base-Backbone interact. energy: -0.003 local terms energy: -29.372372 where: bonds (distance) C4'-P energy: -4.998 bonds (distance) P-C4' energy: -8.339 flat angles C4'-P-C4' energy: -7.310 flat angles P-C4'-P energy: -5.155 tors. eta vs tors. theta energy: -3.569 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: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -52.160296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.160296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.160296 (E_RNA) where: Base-Base interactions energy: -20.640 where: short stacking energy: -20.740 Base-Backbone interact. energy: -0.029 local terms energy: -31.490962 where: bonds (distance) C4'-P energy: -3.367 bonds (distance) P-C4' energy: -9.877 flat angles C4'-P-C4' energy: -9.835 flat angles P-C4'-P energy: -3.774 tors. eta vs tors. theta energy: -4.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -50.315179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.315179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.315179 (E_RNA) where: Base-Base interactions energy: -16.417 where: short stacking energy: -10.780 Base-Backbone interact. energy: 1.163 local terms energy: -35.062026 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -8.258 flat angles P-C4'-P energy: -5.072 tors. eta vs tors. theta energy: -2.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -56.596322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.596322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.596322 (E_RNA) where: Base-Base interactions energy: -21.594 where: short stacking energy: -18.240 Base-Backbone interact. energy: -0.052 local terms energy: -34.950101 where: bonds (distance) C4'-P energy: -7.585 bonds (distance) P-C4' energy: -8.199 flat angles C4'-P-C4' energy: -7.294 flat angles P-C4'-P energy: -6.231 tors. eta vs tors. theta energy: -5.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -102.399379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.399379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.399379 (E_RNA) where: Base-Base interactions energy: -62.707 where: short stacking energy: -28.338 Base-Backbone interact. energy: 1.719 local terms energy: -41.411453 where: bonds (distance) C4'-P energy: -6.550 bonds (distance) P-C4' energy: -10.852 flat angles C4'-P-C4' energy: -9.224 flat angles P-C4'-P energy: -5.137 tors. eta vs tors. theta energy: -9.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -105.616889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.616889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.616889 (E_RNA) where: Base-Base interactions energy: -65.622 where: short stacking energy: -34.021 Base-Backbone interact. energy: -0.025 local terms energy: -39.970362 where: bonds (distance) C4'-P energy: -8.704 bonds (distance) P-C4' energy: -10.594 flat angles C4'-P-C4' energy: -8.989 flat angles P-C4'-P energy: -2.806 tors. eta vs tors. theta energy: -8.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -72.238384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.238384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.238384 (E_RNA) where: Base-Base interactions energy: -37.709 where: short stacking energy: -22.610 Base-Backbone interact. energy: -0.515 local terms energy: -34.014813 where: bonds (distance) C4'-P energy: -7.895 bonds (distance) P-C4' energy: -7.601 flat angles C4'-P-C4' energy: -10.180 flat angles P-C4'-P energy: -3.904 tors. eta vs tors. theta energy: -4.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -60.622799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.622799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.622799 (E_RNA) where: Base-Base interactions energy: -27.481 where: short stacking energy: -24.930 Base-Backbone interact. energy: -0.003 local terms energy: -33.139162 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -5.455 flat angles C4'-P-C4' energy: -8.921 flat angles P-C4'-P energy: -4.314 tors. eta vs tors. theta energy: -6.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -85.419832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.419832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.419832 (E_RNA) where: Base-Base interactions energy: -54.272 where: short stacking energy: -23.049 Base-Backbone interact. energy: -0.006 local terms energy: -31.141357 where: bonds (distance) C4'-P energy: -8.202 bonds (distance) P-C4' energy: -7.808 flat angles C4'-P-C4' energy: -6.349 flat angles P-C4'-P energy: -0.378 tors. eta vs tors. theta energy: -8.405 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: 475 Temperature: 1.150000 Total energy: -58.800656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.800656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.800656 (E_RNA) where: Base-Base interactions energy: -23.478 where: short stacking energy: -23.478 Base-Backbone interact. energy: -0.000 local terms energy: -35.322552 where: bonds (distance) C4'-P energy: -5.429 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -8.383 flat angles P-C4'-P energy: -7.004 tors. eta vs tors. theta energy: -3.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -57.490899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.490899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.490899 (E_RNA) where: Base-Base interactions energy: -26.938 where: short stacking energy: -17.274 Base-Backbone interact. energy: -0.037 local terms energy: -30.515244 where: bonds (distance) C4'-P energy: -7.415 bonds (distance) P-C4' energy: -9.144 flat angles C4'-P-C4' energy: -7.061 flat angles P-C4'-P energy: -3.512 tors. eta vs tors. theta energy: -3.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -58.049654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.049654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.049654 (E_RNA) where: Base-Base interactions energy: -17.646 where: short stacking energy: -16.996 Base-Backbone interact. energy: -0.002 local terms energy: -40.401700 where: bonds (distance) C4'-P energy: -10.392 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -9.421 flat angles P-C4'-P energy: -5.624 tors. eta vs tors. theta energy: -6.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -57.666716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.666716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.666716 (E_RNA) where: Base-Base interactions energy: -24.659 where: short stacking energy: -15.556 Base-Backbone interact. energy: -0.033 local terms energy: -32.975156 where: bonds (distance) C4'-P energy: -7.755 bonds (distance) P-C4' energy: -10.197 flat angles C4'-P-C4' energy: -3.593 flat angles P-C4'-P energy: -6.959 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: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -45.302101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.302101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.302101 (E_RNA) where: Base-Base interactions energy: -13.074 where: short stacking energy: -10.790 Base-Backbone interact. energy: -0.038 local terms energy: -32.189557 where: bonds (distance) C4'-P energy: -9.655 bonds (distance) P-C4' energy: -9.478 flat angles C4'-P-C4' energy: -9.073 flat angles P-C4'-P energy: -6.228 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: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -107.623966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.623966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.623966 (E_RNA) where: Base-Base interactions energy: -64.086 where: short stacking energy: -34.171 Base-Backbone interact. energy: -0.011 local terms energy: -43.527246 where: bonds (distance) C4'-P energy: -8.363 bonds (distance) P-C4' energy: -9.754 flat angles C4'-P-C4' energy: -10.275 flat angles P-C4'-P energy: -6.529 tors. eta vs tors. theta energy: -8.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -100.179437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.179437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.179437 (E_RNA) where: Base-Base interactions energy: -59.700 where: short stacking energy: -28.724 Base-Backbone interact. energy: -0.414 local terms energy: -40.064934 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -8.349 flat angles P-C4'-P energy: -5.618 tors. eta vs tors. theta energy: -6.576 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: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -69.482024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.482024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.482024 (E_RNA) where: Base-Base interactions energy: -32.421 where: short stacking energy: -30.055 Base-Backbone interact. energy: -0.000 local terms energy: -37.060494 where: bonds (distance) C4'-P energy: -7.206 bonds (distance) P-C4' energy: -10.817 flat angles C4'-P-C4' energy: -9.476 flat angles P-C4'-P energy: -4.328 tors. eta vs tors. theta energy: -5.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -73.658653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.658653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.658653 (E_RNA) where: Base-Base interactions energy: -40.412 where: short stacking energy: -23.153 Base-Backbone interact. energy: -0.135 local terms energy: -33.111799 where: bonds (distance) C4'-P energy: -7.159 bonds (distance) P-C4' energy: -8.457 flat angles C4'-P-C4' energy: -6.465 flat angles P-C4'-P energy: -6.993 tors. eta vs tors. theta energy: -4.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -87.788842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.788842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.788842 (E_RNA) where: Base-Base interactions energy: -45.999 where: short stacking energy: -22.378 Base-Backbone interact. energy: -0.008 local terms energy: -41.781365 where: bonds (distance) C4'-P energy: -8.803 bonds (distance) P-C4' energy: -10.060 flat angles C4'-P-C4' energy: -9.033 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -6.328 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: 476 Temperature: 1.150000 Total energy: -54.155941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.155941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.155941 (E_RNA) where: Base-Base interactions energy: -22.699 where: short stacking energy: -22.699 Base-Backbone interact. energy: -0.056 local terms energy: -31.400371 where: bonds (distance) C4'-P energy: -8.633 bonds (distance) P-C4' energy: -7.444 flat angles C4'-P-C4' energy: -7.820 flat angles P-C4'-P energy: -6.559 tors. eta vs tors. theta energy: -0.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -56.609977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.609977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.609977 (E_RNA) where: Base-Base interactions energy: -25.452 where: short stacking energy: -16.094 Base-Backbone interact. energy: -0.005 local terms energy: -31.153209 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -5.175 flat angles C4'-P-C4' energy: -8.953 flat angles P-C4'-P energy: -3.817 tors. eta vs tors. theta energy: -3.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -51.143148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.143148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.143148 (E_RNA) where: Base-Base interactions energy: -17.924 where: short stacking energy: -17.924 Base-Backbone interact. energy: -0.384 local terms energy: -32.834988 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -9.026 flat angles C4'-P-C4' energy: -4.354 flat angles P-C4'-P energy: -5.442 tors. eta vs tors. theta energy: -4.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -54.174774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.174774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.174774 (E_RNA) where: Base-Base interactions energy: -22.601 where: short stacking energy: -12.073 Base-Backbone interact. energy: -0.443 local terms energy: -31.130031 where: bonds (distance) C4'-P energy: -10.541 bonds (distance) P-C4' energy: -6.567 flat angles C4'-P-C4' energy: -8.137 flat angles P-C4'-P energy: -5.021 tors. eta vs tors. theta energy: -0.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -46.049234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.049234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.049234 (E_RNA) where: Base-Base interactions energy: -15.899 where: short stacking energy: -13.384 Base-Backbone interact. energy: -0.017 local terms energy: -30.132811 where: bonds (distance) C4'-P energy: -8.534 bonds (distance) P-C4' energy: -9.597 flat angles C4'-P-C4' energy: -8.197 flat angles P-C4'-P energy: -2.675 tors. eta vs tors. theta energy: -1.130 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: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -104.542952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.542952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.542952 (E_RNA) where: Base-Base interactions energy: -63.176 where: short stacking energy: -29.664 Base-Backbone interact. energy: -0.160 local terms energy: -41.206703 where: bonds (distance) C4'-P energy: -10.251 bonds (distance) P-C4' energy: -7.544 flat angles C4'-P-C4' energy: -9.011 flat angles P-C4'-P energy: -7.566 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: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -72.954057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.954057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.954057 (E_RNA) where: Base-Base interactions energy: -32.851 where: short stacking energy: -32.851 Base-Backbone interact. energy: -0.003 local terms energy: -40.100639 where: bonds (distance) C4'-P energy: -9.018 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -9.949 flat angles P-C4'-P energy: -3.190 tors. eta vs tors. theta energy: -8.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -98.555276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.555276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.555276 (E_RNA) where: Base-Base interactions energy: -61.843 where: short stacking energy: -33.405 Base-Backbone interact. energy: -0.001 local terms energy: -36.710891 where: bonds (distance) C4'-P energy: -6.662 bonds (distance) P-C4' energy: -7.541 flat angles C4'-P-C4' energy: -8.071 flat angles P-C4'-P energy: -6.318 tors. eta vs tors. theta energy: -8.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -92.860013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.860013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.860013 (E_RNA) where: Base-Base interactions energy: -50.502 where: short stacking energy: -24.000 Base-Backbone interact. energy: -0.003 local terms energy: -42.355520 where: bonds (distance) C4'-P energy: -9.590 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -7.419 flat angles P-C4'-P energy: -6.591 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: 5, replica: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -79.830496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.830496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.830496 (E_RNA) where: Base-Base interactions energy: -47.165 where: short stacking energy: -23.254 Base-Backbone interact. energy: -0.004 local terms energy: -32.661291 where: bonds (distance) C4'-P energy: -9.155 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -7.626 flat angles P-C4'-P energy: -4.395 tors. eta vs tors. theta energy: -4.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -64.372573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.372573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.372573 (E_RNA) where: Base-Base interactions energy: -28.794 where: short stacking energy: -18.423 Base-Backbone interact. energy: -0.112 local terms energy: -35.466392 where: bonds (distance) C4'-P energy: -8.653 bonds (distance) P-C4' energy: -10.672 flat angles C4'-P-C4' energy: -9.241 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: -1.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -52.314000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.314000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.314000 (E_RNA) where: Base-Base interactions energy: -22.820 where: short stacking energy: -20.978 Base-Backbone interact. energy: -0.550 local terms energy: -28.943754 where: bonds (distance) C4'-P energy: -5.324 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -8.681 flat angles P-C4'-P energy: -3.237 tors. eta vs tors. theta energy: -1.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -54.733501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.733501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.733501 (E_RNA) where: Base-Base interactions energy: -21.095 where: short stacking energy: -21.095 Base-Backbone interact. energy: -0.060 local terms energy: -33.578232 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -8.958 flat angles P-C4'-P energy: -0.837 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: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -56.471982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.471982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.471982 (E_RNA) where: Base-Base interactions energy: -23.691 where: short stacking energy: -17.258 Base-Backbone interact. energy: -0.000 local terms energy: -32.780296 where: bonds (distance) C4'-P energy: -6.915 bonds (distance) P-C4' energy: -9.510 flat angles C4'-P-C4' energy: -9.762 flat angles P-C4'-P energy: -4.894 tors. eta vs tors. theta energy: -1.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -51.585439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.585439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.585439 (E_RNA) where: Base-Base interactions energy: -19.850 where: short stacking energy: -19.398 Base-Backbone interact. energy: -0.075 local terms energy: -31.660651 where: bonds (distance) C4'-P energy: -8.310 bonds (distance) P-C4' energy: -5.548 flat angles C4'-P-C4' energy: -7.163 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -4.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -103.047779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.047779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.047779 (E_RNA) where: Base-Base interactions energy: -60.852 where: short stacking energy: -34.629 Base-Backbone interact. energy: -0.005 local terms energy: -42.191031 where: bonds (distance) C4'-P energy: -8.426 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -8.623 flat angles P-C4'-P energy: -7.186 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: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -84.699173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.699173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.699173 (E_RNA) where: Base-Base interactions energy: -39.439 where: short stacking energy: -25.711 Base-Backbone interact. energy: -0.005 local terms energy: -45.254500 where: bonds (distance) C4'-P energy: -6.256 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -10.100 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -9.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -97.426208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.426208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.426208 (E_RNA) where: Base-Base interactions energy: -61.611 where: short stacking energy: -33.332 Base-Backbone interact. energy: -0.024 local terms energy: -35.791461 where: bonds (distance) C4'-P energy: -7.618 bonds (distance) P-C4' energy: -8.926 flat angles C4'-P-C4' energy: -6.371 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -5.783 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: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -101.297964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.297964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.297964 (E_RNA) where: Base-Base interactions energy: -58.338 where: short stacking energy: -29.535 Base-Backbone interact. energy: -0.157 local terms energy: -42.802804 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -9.531 flat angles C4'-P-C4' energy: -6.260 flat angles P-C4'-P energy: -6.123 tors. eta vs tors. theta energy: -11.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -71.325823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.325823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.325823 (E_RNA) where: Base-Base interactions energy: -31.820 where: short stacking energy: -28.514 Base-Backbone interact. energy: -0.000 local terms energy: -39.505877 where: bonds (distance) C4'-P energy: -7.044 bonds (distance) P-C4' energy: -7.960 flat angles C4'-P-C4' energy: -8.093 flat angles P-C4'-P energy: -5.250 tors. eta vs tors. theta energy: -11.159 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: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -68.577107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.577107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.577107 (E_RNA) where: Base-Base interactions energy: -28.257 where: short stacking energy: -28.257 Base-Backbone interact. energy: -0.001 local terms energy: -40.319077 where: bonds (distance) C4'-P energy: -8.501 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -8.659 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -6.976 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: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -64.770807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.770807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.770807 (E_RNA) where: Base-Base interactions energy: -32.526 where: short stacking energy: -18.830 Base-Backbone interact. energy: -0.010 local terms energy: -32.234146 where: bonds (distance) C4'-P energy: -8.178 bonds (distance) P-C4' energy: -4.918 flat angles C4'-P-C4' energy: -6.711 flat angles P-C4'-P energy: -3.470 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: 8, replica: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -56.767104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.767104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.767104 (E_RNA) where: Base-Base interactions energy: -26.401 where: short stacking energy: -17.482 Base-Backbone interact. energy: -0.001 local terms energy: -30.364581 where: bonds (distance) C4'-P energy: -8.641 bonds (distance) P-C4' energy: -9.370 flat angles C4'-P-C4' energy: -7.963 flat angles P-C4'-P energy: -0.699 tors. eta vs tors. theta energy: -3.690 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: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -48.481164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.481164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.481164 (E_RNA) where: Base-Base interactions energy: -24.881 where: short stacking energy: -24.881 Base-Backbone interact. energy: -0.003 local terms energy: -23.598073 where: bonds (distance) C4'-P energy: -3.132 bonds (distance) P-C4' energy: -5.096 flat angles C4'-P-C4' energy: -3.292 flat angles P-C4'-P energy: -7.167 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: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -56.180323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.180323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.180323 (E_RNA) where: Base-Base interactions energy: -31.726 where: short stacking energy: -15.999 Base-Backbone interact. energy: -0.160 local terms energy: -24.293835 where: bonds (distance) C4'-P energy: -4.556 bonds (distance) P-C4' energy: -6.853 flat angles C4'-P-C4' energy: -7.417 flat angles P-C4'-P energy: -3.363 tors. eta vs tors. theta energy: -2.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -104.800403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.800403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.800403 (E_RNA) where: Base-Base interactions energy: -63.381 where: short stacking energy: -35.284 Base-Backbone interact. energy: -0.500 local terms energy: -40.919272 where: bonds (distance) C4'-P energy: -6.037 bonds (distance) P-C4' energy: -9.429 flat angles C4'-P-C4' energy: -9.809 flat angles P-C4'-P energy: -6.642 tors. eta vs tors. theta energy: -9.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -95.391602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.391602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.391602 (E_RNA) where: Base-Base interactions energy: -56.358 where: short stacking energy: -26.856 Base-Backbone interact. energy: -0.215 local terms energy: -38.818767 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -7.430 flat angles P-C4'-P energy: -5.837 tors. eta vs tors. theta energy: -5.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -87.295156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.295156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.295156 (E_RNA) where: Base-Base interactions energy: -48.326 where: short stacking energy: -21.404 Base-Backbone interact. energy: -0.589 local terms energy: -38.380245 where: bonds (distance) C4'-P energy: -8.754 bonds (distance) P-C4' energy: -9.478 flat angles C4'-P-C4' energy: -9.947 flat angles P-C4'-P energy: -5.682 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: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -98.847173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.847173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.847173 (E_RNA) where: Base-Base interactions energy: -62.549 where: short stacking energy: -27.067 Base-Backbone interact. energy: -0.163 local terms energy: -36.135323 where: bonds (distance) C4'-P energy: -9.097 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -7.497 flat angles P-C4'-P energy: -4.383 tors. eta vs tors. theta energy: -4.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -58.416917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.416917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.416917 (E_RNA) where: Base-Base interactions energy: -22.736 where: short stacking energy: -22.736 Base-Backbone interact. energy: -0.004 local terms energy: -35.676916 where: bonds (distance) C4'-P energy: -8.160 bonds (distance) P-C4' energy: -9.665 flat angles C4'-P-C4' energy: -9.823 flat angles P-C4'-P energy: -5.000 tors. eta vs tors. theta energy: -3.028 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: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -65.409071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.409071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.409071 (E_RNA) where: Base-Base interactions energy: -30.149 where: short stacking energy: -21.379 Base-Backbone interact. energy: -0.103 local terms energy: -35.156600 where: bonds (distance) C4'-P energy: -7.718 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -5.486 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -2.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -55.654867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.654867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.654867 (E_RNA) where: Base-Base interactions energy: -25.623 where: short stacking energy: -19.374 Base-Backbone interact. energy: -0.018 local terms energy: -30.013888 where: bonds (distance) C4'-P energy: -5.880 bonds (distance) P-C4' energy: -8.295 flat angles C4'-P-C4' energy: -6.289 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -1.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -57.862187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.862187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.862187 (E_RNA) where: Base-Base interactions energy: -31.265 where: short stacking energy: -27.294 Base-Backbone interact. energy: -0.165 local terms energy: -26.433035 where: bonds (distance) C4'-P energy: -6.273 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -5.036 flat angles P-C4'-P energy: -0.696 tors. eta vs tors. theta energy: -3.303 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: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -57.089033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.089033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.089033 (E_RNA) where: Base-Base interactions energy: -16.140 where: short stacking energy: -16.140 Base-Backbone interact. energy: -0.001 local terms energy: -40.947864 where: bonds (distance) C4'-P energy: -8.029 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -9.425 flat angles P-C4'-P energy: -7.794 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: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -62.254256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.254256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.254256 (E_RNA) where: Base-Base interactions energy: -31.418 where: short stacking energy: -11.647 Base-Backbone interact. energy: -0.102 local terms energy: -30.734465 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -9.287 flat angles C4'-P-C4' energy: -4.866 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: 0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -111.405303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.405303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.405303 (E_RNA) where: Base-Base interactions energy: -68.436 where: short stacking energy: -41.774 Base-Backbone interact. energy: -0.001 local terms energy: -42.968643 where: bonds (distance) C4'-P energy: -7.266 bonds (distance) P-C4' energy: -10.404 flat angles C4'-P-C4' energy: -8.554 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: -9.775 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: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -97.097102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.097102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.097102 (E_RNA) where: Base-Base interactions energy: -62.679 where: short stacking energy: -31.180 Base-Backbone interact. energy: -0.007 local terms energy: -34.411741 where: bonds (distance) C4'-P energy: -5.881 bonds (distance) P-C4' energy: -7.769 flat angles C4'-P-C4' energy: -8.166 flat angles P-C4'-P energy: -5.677 tors. eta vs tors. theta energy: -6.920 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: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -105.162935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.162935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.162935 (E_RNA) where: Base-Base interactions energy: -66.706 where: short stacking energy: -32.155 Base-Backbone interact. energy: -0.121 local terms energy: -38.336675 where: bonds (distance) C4'-P energy: -7.396 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -8.121 flat angles P-C4'-P energy: -5.583 tors. eta vs tors. theta energy: -6.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -52.933300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.933300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.933300 (E_RNA) where: Base-Base interactions energy: -24.255 where: short stacking energy: -18.979 Base-Backbone interact. energy: -0.827 local terms energy: -27.850628 where: bonds (distance) C4'-P energy: -8.493 bonds (distance) P-C4' energy: -10.299 flat angles C4'-P-C4' energy: -8.019 flat angles P-C4'-P energy: -0.247 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: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -60.326972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.326972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.326972 (E_RNA) where: Base-Base interactions energy: -19.833 where: short stacking energy: -19.833 Base-Backbone interact. energy: -0.097 local terms energy: -40.396798 where: bonds (distance) C4'-P energy: -9.585 bonds (distance) P-C4' energy: -11.597 flat angles C4'-P-C4' energy: -9.543 flat angles P-C4'-P energy: -5.426 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: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -60.484113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.484113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.484113 (E_RNA) where: Base-Base interactions energy: -28.669 where: short stacking energy: -18.985 Base-Backbone interact. energy: -0.011 local terms energy: -31.804490 where: bonds (distance) C4'-P energy: -4.976 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -5.373 flat angles P-C4'-P energy: -7.897 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: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -65.977724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.977724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.977724 (E_RNA) where: Base-Base interactions energy: -27.254 where: short stacking energy: -18.892 Base-Backbone interact. energy: -1.148 local terms energy: -37.576307 where: bonds (distance) C4'-P energy: -9.038 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -9.905 flat angles P-C4'-P energy: -5.184 tors. eta vs tors. theta energy: -4.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -73.352917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.352917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.352917 (E_RNA) where: Base-Base interactions energy: -38.390 where: short stacking energy: -22.905 Base-Backbone interact. energy: -0.005 local terms energy: -34.958454 where: bonds (distance) C4'-P energy: -9.096 bonds (distance) P-C4' energy: -8.318 flat angles C4'-P-C4' energy: -8.052 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: -2.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -51.014870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.014870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.014870 (E_RNA) where: Base-Base interactions energy: -18.351 where: short stacking energy: -18.170 Base-Backbone interact. energy: -0.105 local terms energy: -32.559340 where: bonds (distance) C4'-P energy: -7.930 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -7.020 flat angles P-C4'-P energy: -3.925 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: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -46.020510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.020510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.020510 (E_RNA) where: Base-Base interactions energy: -13.802 where: short stacking energy: -13.604 Base-Backbone interact. energy: -0.063 local terms energy: -32.155949 where: bonds (distance) C4'-P energy: -5.372 bonds (distance) P-C4' energy: -9.296 flat angles C4'-P-C4' energy: -8.959 flat angles P-C4'-P energy: -5.382 tors. eta vs tors. theta energy: -3.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -103.720371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.720371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.720371 (E_RNA) where: Base-Base interactions energy: -64.524 where: short stacking energy: -34.379 Base-Backbone interact. energy: -0.076 local terms energy: -39.120344 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -8.743 flat angles P-C4'-P energy: -5.186 tors. eta vs tors. theta energy: -4.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -109.082963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.082963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.082963 (E_RNA) where: Base-Base interactions energy: -71.019 where: short stacking energy: -34.375 Base-Backbone interact. energy: -0.197 local terms energy: -37.866829 where: bonds (distance) C4'-P energy: -9.536 bonds (distance) P-C4' energy: -8.005 flat angles C4'-P-C4' energy: -4.914 flat angles P-C4'-P energy: -6.262 tors. eta vs tors. theta energy: -9.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -106.843216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.843216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.843216 (E_RNA) where: Base-Base interactions energy: -60.778 where: short stacking energy: -30.296 Base-Backbone interact. energy: -0.006 local terms energy: -46.059813 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -9.313 flat angles C4'-P-C4' energy: -9.420 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -9.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -75.976008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.976008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.976008 (E_RNA) where: Base-Base interactions energy: -37.210 where: short stacking energy: -26.130 Base-Backbone interact. energy: -0.001 local terms energy: -38.765029 where: bonds (distance) C4'-P energy: -9.735 bonds (distance) P-C4' energy: -9.535 flat angles C4'-P-C4' energy: -6.979 flat angles P-C4'-P energy: -5.616 tors. eta vs tors. theta energy: -6.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -67.501193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.501193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.501193 (E_RNA) where: Base-Base interactions energy: -29.022 where: short stacking energy: -27.635 Base-Backbone interact. energy: -0.005 local terms energy: -38.473647 where: bonds (distance) C4'-P energy: -6.087 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -9.402 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -67.746476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.746476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.746476 (E_RNA) where: Base-Base interactions energy: -33.439 where: short stacking energy: -24.513 Base-Backbone interact. energy: -0.907 local terms energy: -33.400447 where: bonds (distance) C4'-P energy: -6.964 bonds (distance) P-C4' energy: -10.355 flat angles C4'-P-C4' energy: -4.979 flat angles P-C4'-P energy: -6.337 tors. eta vs tors. theta energy: -4.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -53.759923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.759923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.759923 (E_RNA) where: Base-Base interactions energy: -20.074 where: short stacking energy: -18.454 Base-Backbone interact. energy: -0.022 local terms energy: -33.663600 where: bonds (distance) C4'-P energy: -8.330 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -5.951 flat angles P-C4'-P energy: -5.486 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: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -51.970366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.970366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.970366 (E_RNA) where: Base-Base interactions energy: -22.613 where: short stacking energy: -20.348 Base-Backbone interact. energy: -0.113 local terms energy: -29.244783 where: bonds (distance) C4'-P energy: -9.067 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -5.724 flat angles P-C4'-P energy: -4.862 tors. eta vs tors. theta energy: -1.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -52.713445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.713445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.713445 (E_RNA) where: Base-Base interactions energy: -20.922 where: short stacking energy: -19.713 Base-Backbone interact. energy: -0.002 local terms energy: -31.789365 where: bonds (distance) C4'-P energy: -9.093 bonds (distance) P-C4' energy: -9.990 flat angles C4'-P-C4' energy: -6.054 flat angles P-C4'-P energy: -4.238 tors. eta vs tors. theta energy: -2.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -51.108657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.108657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.108657 (E_RNA) where: Base-Base interactions energy: -27.392 where: short stacking energy: -21.401 Base-Backbone interact. energy: -0.492 local terms energy: -23.224405 where: bonds (distance) C4'-P energy: -8.741 bonds (distance) P-C4' energy: -4.632 flat angles C4'-P-C4' energy: -6.436 flat angles P-C4'-P energy: -1.589 tors. eta vs tors. theta energy: -1.827 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: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -109.583094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.583094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.583094 (E_RNA) where: Base-Base interactions energy: -75.841 where: short stacking energy: -37.739 Base-Backbone interact. energy: 0.304 local terms energy: -34.045704 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -7.913 flat angles P-C4'-P energy: -2.022 tors. eta vs tors. theta energy: -5.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -111.342361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.342361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.342361 (E_RNA) where: Base-Base interactions energy: -69.146 where: short stacking energy: -40.353 Base-Backbone interact. energy: -0.097 local terms energy: -42.099761 where: bonds (distance) C4'-P energy: -8.286 bonds (distance) P-C4' energy: -11.120 flat angles C4'-P-C4' energy: -7.214 flat angles P-C4'-P energy: -5.633 tors. eta vs tors. theta energy: -9.847 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: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -69.771742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.771742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.771742 (E_RNA) where: Base-Base interactions energy: -36.678 where: short stacking energy: -25.394 Base-Backbone interact. energy: -0.015 local terms energy: -33.078521 where: bonds (distance) C4'-P energy: -8.327 bonds (distance) P-C4' energy: -5.797 flat angles C4'-P-C4' energy: -9.797 flat angles P-C4'-P energy: -4.841 tors. eta vs tors. theta energy: -4.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -102.611348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.611348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.611348 (E_RNA) where: Base-Base interactions energy: -61.244 where: short stacking energy: -32.390 Base-Backbone interact. energy: -0.001 local terms energy: -41.366496 where: bonds (distance) C4'-P energy: -7.946 bonds (distance) P-C4' energy: -9.037 flat angles C4'-P-C4' energy: -6.836 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -10.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -66.065401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.065401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.065401 (E_RNA) where: Base-Base interactions energy: -31.701 where: short stacking energy: -25.028 Base-Backbone interact. energy: -0.516 local terms energy: -33.848235 where: bonds (distance) C4'-P energy: -5.905 bonds (distance) P-C4' energy: -9.858 flat angles C4'-P-C4' energy: -7.413 flat angles P-C4'-P energy: -5.979 tors. eta vs tors. theta energy: -4.693 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: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -71.588155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.588155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.588155 (E_RNA) where: Base-Base interactions energy: -41.022 where: short stacking energy: -20.642 Base-Backbone interact. energy: -0.064 local terms energy: -30.502894 where: bonds (distance) C4'-P energy: -6.692 bonds (distance) P-C4' energy: -10.923 flat angles C4'-P-C4' energy: -6.061 flat angles P-C4'-P energy: -4.485 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: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -57.523779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.523779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.523779 (E_RNA) where: Base-Base interactions energy: -21.182 where: short stacking energy: -21.076 Base-Backbone interact. energy: -0.101 local terms energy: -36.240334 where: bonds (distance) C4'-P energy: -8.633 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -6.233 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -6.010 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: 482 Temperature: 1.250000 Total energy: -61.908520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.908520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.908520 (E_RNA) where: Base-Base interactions energy: -25.975 where: short stacking energy: -18.968 Base-Backbone interact. energy: -0.284 local terms energy: -35.649831 where: bonds (distance) C4'-P energy: -8.268 bonds (distance) P-C4' energy: -10.585 flat angles C4'-P-C4' energy: -5.531 flat angles P-C4'-P energy: -6.284 tors. eta vs tors. theta energy: -4.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -49.765138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.765138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.765138 (E_RNA) where: Base-Base interactions energy: -18.658 where: short stacking energy: -16.047 Base-Backbone interact. energy: -0.007 local terms energy: -31.100180 where: bonds (distance) C4'-P energy: -9.424 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -6.828 flat angles P-C4'-P energy: -4.795 tors. eta vs tors. theta energy: -1.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -51.009865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.009865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.009865 (E_RNA) where: Base-Base interactions energy: -13.685 where: short stacking energy: -13.685 Base-Backbone interact. energy: -0.003 local terms energy: -37.321424 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -9.729 flat angles C4'-P-C4' energy: -9.877 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -0.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -102.416285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.416285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.416285 (E_RNA) where: Base-Base interactions energy: -68.522 where: short stacking energy: -32.996 Base-Backbone interact. energy: 1.349 local terms energy: -35.242897 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -9.079 flat angles C4'-P-C4' energy: -9.396 flat angles P-C4'-P energy: -2.237 tors. eta vs tors. theta energy: -5.162 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: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -110.694482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.694482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.694482 (E_RNA) where: Base-Base interactions energy: -64.632 where: short stacking energy: -34.137 Base-Backbone interact. energy: -0.004 local terms energy: -46.058240 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -9.778 flat angles C4'-P-C4' energy: -10.289 flat angles P-C4'-P energy: -6.586 tors. eta vs tors. theta energy: -9.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -74.965034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.965034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.965034 (E_RNA) where: Base-Base interactions energy: -38.694 where: short stacking energy: -23.205 Base-Backbone interact. energy: -0.069 local terms energy: -36.202504 where: bonds (distance) C4'-P energy: -8.207 bonds (distance) P-C4' energy: -10.416 flat angles C4'-P-C4' energy: -10.278 flat angles P-C4'-P energy: -3.891 tors. eta vs tors. theta energy: -3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -92.265754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.265754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.265754 (E_RNA) where: Base-Base interactions energy: -54.898 where: short stacking energy: -24.914 Base-Backbone interact. energy: 0.292 local terms energy: -37.659337 where: bonds (distance) C4'-P energy: -9.618 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -6.000 flat angles P-C4'-P energy: -5.237 tors. eta vs tors. theta energy: -6.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -62.482359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.482359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.482359 (E_RNA) where: Base-Base interactions energy: -27.070 where: short stacking energy: -27.070 Base-Backbone interact. energy: -0.001 local terms energy: -35.411033 where: bonds (distance) C4'-P energy: -7.842 bonds (distance) P-C4' energy: -10.644 flat angles C4'-P-C4' energy: -8.626 flat angles P-C4'-P energy: -3.451 tors. eta vs tors. theta energy: -4.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -79.881179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.881179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.881179 (E_RNA) where: Base-Base interactions energy: -40.679 where: short stacking energy: -20.081 Base-Backbone interact. energy: -0.112 local terms energy: -39.090810 where: bonds (distance) C4'-P energy: -9.660 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -10.782 flat angles P-C4'-P energy: -4.172 tors. eta vs tors. theta energy: -4.051 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: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -51.588181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.588181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.588181 (E_RNA) where: Base-Base interactions energy: -26.295 where: short stacking energy: -17.941 Base-Backbone interact. energy: -0.224 local terms energy: -25.069104 where: bonds (distance) C4'-P energy: -3.850 bonds (distance) P-C4' energy: -6.604 flat angles C4'-P-C4' energy: -8.419 flat angles P-C4'-P energy: -3.823 tors. eta vs tors. theta energy: -2.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -61.088059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.088059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.088059 (E_RNA) where: Base-Base interactions energy: -23.340 where: short stacking energy: -18.310 Base-Backbone interact. energy: -0.079 local terms energy: -37.668736 where: bonds (distance) C4'-P energy: -8.050 bonds (distance) P-C4' energy: -11.096 flat angles C4'-P-C4' energy: -6.052 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -4.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -51.187800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.187800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.187800 (E_RNA) where: Base-Base interactions energy: -16.365 where: short stacking energy: -14.696 Base-Backbone interact. energy: -0.011 local terms energy: -34.811588 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -6.926 flat angles C4'-P-C4' energy: -7.887 flat angles P-C4'-P energy: -6.495 tors. eta vs tors. theta energy: -3.965 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: 483 Temperature: 1.350000 Total energy: -45.154925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.154925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.154925 (E_RNA) where: Base-Base interactions energy: -17.757 where: short stacking energy: -8.520 Base-Backbone interact. energy: -0.084 local terms energy: -27.313682 where: bonds (distance) C4'-P energy: -8.066 bonds (distance) P-C4' energy: -5.454 flat angles C4'-P-C4' energy: -6.675 flat angles P-C4'-P energy: -5.325 tors. eta vs tors. theta energy: -1.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -106.239503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.239503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.239503 (E_RNA) where: Base-Base interactions energy: -65.753 where: short stacking energy: -35.851 Base-Backbone interact. energy: -0.719 local terms energy: -39.767402 where: bonds (distance) C4'-P energy: -8.161 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -7.814 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -6.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -104.269016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.269016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.269016 (E_RNA) where: Base-Base interactions energy: -71.996 where: short stacking energy: -33.079 Base-Backbone interact. energy: -0.165 local terms energy: -32.107189 where: bonds (distance) C4'-P energy: -7.719 bonds (distance) P-C4' energy: -8.690 flat angles C4'-P-C4' energy: -3.054 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -5.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -89.731248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.731248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.731248 (E_RNA) where: Base-Base interactions energy: -52.697 where: short stacking energy: -26.611 Base-Backbone interact. energy: -0.795 local terms energy: -36.238644 where: bonds (distance) C4'-P energy: -7.834 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -7.428 flat angles P-C4'-P energy: -4.671 tors. eta vs tors. theta energy: -7.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -69.618006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.618006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.618006 (E_RNA) where: Base-Base interactions energy: -28.795 where: short stacking energy: -28.795 Base-Backbone interact. energy: -0.003 local terms energy: -40.820226 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -7.591 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -7.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -56.364529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.364529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.364529 (E_RNA) where: Base-Base interactions energy: -24.741 where: short stacking energy: -24.696 Base-Backbone interact. energy: -0.024 local terms energy: -31.599592 where: bonds (distance) C4'-P energy: -9.032 bonds (distance) P-C4' energy: -8.343 flat angles C4'-P-C4' energy: -9.739 flat angles P-C4'-P energy: -1.516 tors. eta vs tors. theta energy: -2.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -73.569106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.569106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.569106 (E_RNA) where: Base-Base interactions energy: -37.076 where: short stacking energy: -19.588 Base-Backbone interact. energy: -0.118 local terms energy: -36.375284 where: bonds (distance) C4'-P energy: -7.390 bonds (distance) P-C4' energy: -9.274 flat angles C4'-P-C4' energy: -8.037 flat angles P-C4'-P energy: -4.277 tors. eta vs tors. theta energy: -7.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -56.047646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.047646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.047646 (E_RNA) where: Base-Base interactions energy: -20.201 where: short stacking energy: -19.745 Base-Backbone interact. energy: -0.001 local terms energy: -35.845462 where: bonds (distance) C4'-P energy: -8.607 bonds (distance) P-C4' energy: -10.362 flat angles C4'-P-C4' energy: -7.579 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: -3.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -60.280221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.280221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.280221 (E_RNA) where: Base-Base interactions energy: -20.378 where: short stacking energy: -19.755 Base-Backbone interact. energy: -0.000 local terms energy: -39.902455 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -10.330 flat angles C4'-P-C4' energy: -8.760 flat angles P-C4'-P energy: -5.432 tors. eta vs tors. theta energy: -6.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -51.283098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.283098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.283098 (E_RNA) where: Base-Base interactions energy: -26.417 where: short stacking energy: -18.463 Base-Backbone interact. energy: -0.008 local terms energy: -24.858344 where: bonds (distance) C4'-P energy: -5.404 bonds (distance) P-C4' energy: -4.818 flat angles C4'-P-C4' energy: -7.139 flat angles P-C4'-P energy: -4.619 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: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -48.064332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.064332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.064332 (E_RNA) where: Base-Base interactions energy: -20.750 where: short stacking energy: -20.750 Base-Backbone interact. energy: -0.158 local terms energy: -27.156052 where: bonds (distance) C4'-P energy: -6.170 bonds (distance) P-C4' energy: -4.521 flat angles C4'-P-C4' energy: -8.279 flat angles P-C4'-P energy: -2.913 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: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -101.261309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.261309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.261309 (E_RNA) where: Base-Base interactions energy: -65.863 where: short stacking energy: -22.358 Base-Backbone interact. energy: -0.110 local terms energy: -35.288834 where: bonds (distance) C4'-P energy: -6.903 bonds (distance) P-C4' energy: -9.817 flat angles C4'-P-C4' energy: -8.644 flat angles P-C4'-P energy: -5.954 tors. eta vs tors. theta energy: -3.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -107.237507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.237507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.237507 (E_RNA) where: Base-Base interactions energy: -70.270 where: short stacking energy: -32.365 Base-Backbone interact. energy: -0.031 local terms energy: -36.936979 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -6.372 flat angles C4'-P-C4' energy: -7.835 flat angles P-C4'-P energy: -5.964 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: 3, replica: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -91.381327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.381327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.381327 (E_RNA) where: Base-Base interactions energy: -56.096 where: short stacking energy: -32.973 Base-Backbone interact. energy: 0.676 local terms energy: -35.961832 where: bonds (distance) C4'-P energy: -7.709 bonds (distance) P-C4' energy: -9.662 flat angles C4'-P-C4' energy: -5.884 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: -6.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -63.383929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.383929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.383929 (E_RNA) where: Base-Base interactions energy: -26.923 where: short stacking energy: -22.574 Base-Backbone interact. energy: -0.151 local terms energy: -36.309400 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -7.941 flat angles C4'-P-C4' energy: -7.133 flat angles P-C4'-P energy: -5.668 tors. eta vs tors. theta energy: -5.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -64.350311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.350311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.350311 (E_RNA) where: Base-Base interactions energy: -25.675 where: short stacking energy: -25.675 Base-Backbone interact. energy: -0.001 local terms energy: -38.673677 where: bonds (distance) C4'-P energy: -8.844 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -9.777 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -3.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -63.454472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.454472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.454472 (E_RNA) where: Base-Base interactions energy: -26.916 where: short stacking energy: -25.891 Base-Backbone interact. energy: -0.282 local terms energy: -36.256076 where: bonds (distance) C4'-P energy: -7.631 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -10.800 flat angles P-C4'-P energy: -3.090 tors. eta vs tors. theta energy: -4.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -51.422679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.422679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.422679 (E_RNA) where: Base-Base interactions energy: -16.448 where: short stacking energy: -16.077 Base-Backbone interact. energy: -0.143 local terms energy: -34.830991 where: bonds (distance) C4'-P energy: -8.952 bonds (distance) P-C4' energy: -9.310 flat angles C4'-P-C4' energy: -8.033 flat angles P-C4'-P energy: -2.913 tors. eta vs tors. theta energy: -5.623 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: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -64.658995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.658995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.658995 (E_RNA) where: Base-Base interactions energy: -32.147 where: short stacking energy: -13.200 Base-Backbone interact. energy: -0.554 local terms energy: -31.958883 where: bonds (distance) C4'-P energy: -7.024 bonds (distance) P-C4' energy: -10.606 flat angles C4'-P-C4' energy: -6.391 flat angles P-C4'-P energy: -5.093 tors. eta vs tors. theta energy: -2.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -65.148628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.148628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.148628 (E_RNA) where: Base-Base interactions energy: -37.726 where: short stacking energy: -27.026 Base-Backbone interact. energy: -0.075 local terms energy: -27.347865 where: bonds (distance) C4'-P energy: -7.469 bonds (distance) P-C4' energy: -5.380 flat angles C4'-P-C4' energy: -4.898 flat angles P-C4'-P energy: -5.754 tors. eta vs tors. theta energy: -3.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -45.152663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.152663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.152663 (E_RNA) where: Base-Base interactions energy: -18.897 where: short stacking energy: -16.683 Base-Backbone interact. energy: -0.227 local terms energy: -26.028431 where: bonds (distance) C4'-P energy: -5.569 bonds (distance) P-C4' energy: -3.391 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -1.328 tors. eta vs tors. theta energy: -6.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -103.189310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.189310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.189310 (E_RNA) where: Base-Base interactions energy: -59.405 where: short stacking energy: -32.317 Base-Backbone interact. energy: -0.023 local terms energy: -43.760717 where: bonds (distance) C4'-P energy: -9.771 bonds (distance) P-C4' energy: -11.120 flat angles C4'-P-C4' energy: -9.094 flat angles P-C4'-P energy: -5.167 tors. eta vs tors. theta energy: -8.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -105.804214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.804214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.804214 (E_RNA) where: Base-Base interactions energy: -66.588 where: short stacking energy: -33.025 Base-Backbone interact. energy: -0.112 local terms energy: -39.104204 where: bonds (distance) C4'-P energy: -8.075 bonds (distance) P-C4' energy: -10.300 flat angles C4'-P-C4' energy: -9.196 flat angles P-C4'-P energy: -5.114 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: 3, replica: 3 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -85.226313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.226313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.226313 (E_RNA) where: Base-Base interactions energy: -46.737 where: short stacking energy: -29.196 Base-Backbone interact. energy: -0.009 local terms energy: -38.480313 where: bonds (distance) C4'-P energy: -7.142 bonds (distance) P-C4' energy: -10.349 flat angles C4'-P-C4' energy: -9.170 flat angles P-C4'-P energy: -4.545 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: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -66.746525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.746525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.746525 (E_RNA) where: Base-Base interactions energy: -26.023 where: short stacking energy: -26.023 Base-Backbone interact. energy: -0.001 local terms energy: -40.722152 where: bonds (distance) C4'-P energy: -7.208 bonds (distance) P-C4' energy: -9.174 flat angles C4'-P-C4' energy: -8.001 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: -9.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -67.044236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.044236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.044236 (E_RNA) where: Base-Base interactions energy: -28.136 where: short stacking energy: -23.553 Base-Backbone interact. energy: -0.020 local terms energy: -38.888272 where: bonds (distance) C4'-P energy: -9.229 bonds (distance) P-C4' energy: -9.076 flat angles C4'-P-C4' energy: -8.507 flat angles P-C4'-P energy: -7.168 tors. eta vs tors. theta energy: -4.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -54.845352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.845352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.845352 (E_RNA) where: Base-Base interactions energy: -23.416 where: short stacking energy: -23.023 Base-Backbone interact. energy: -0.104 local terms energy: -31.324873 where: bonds (distance) C4'-P energy: -8.836 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -3.808 flat angles P-C4'-P energy: -5.169 tors. eta vs tors. theta energy: -6.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -52.988555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.988555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.988555 (E_RNA) where: Base-Base interactions energy: -23.805 where: short stacking energy: -23.805 Base-Backbone interact. energy: -0.006 local terms energy: -29.177901 where: bonds (distance) C4'-P energy: -6.504 bonds (distance) P-C4' energy: -5.733 flat angles C4'-P-C4' energy: -8.761 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -1.721 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: 486 Temperature: 1.250000 Total energy: -53.853678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.853678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.853678 (E_RNA) where: Base-Base interactions energy: -21.638 where: short stacking energy: -20.350 Base-Backbone interact. energy: -0.093 local terms energy: -32.122607 where: bonds (distance) C4'-P energy: -7.833 bonds (distance) P-C4' energy: -10.000 flat angles C4'-P-C4' energy: -4.610 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -3.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -54.542765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.542765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.542765 (E_RNA) where: Base-Base interactions energy: -25.389 where: short stacking energy: -25.389 Base-Backbone interact. energy: 4.658 local terms energy: -33.811924 where: bonds (distance) C4'-P energy: -6.869 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -9.022 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -1.770 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: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -47.383064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.383064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.383064 (E_RNA) where: Base-Base interactions energy: -12.597 where: short stacking energy: -12.597 Base-Backbone interact. energy: -0.083 local terms energy: -34.703046 where: bonds (distance) C4'-P energy: -9.911 bonds (distance) P-C4' energy: -9.978 flat angles C4'-P-C4' energy: -6.743 flat angles P-C4'-P energy: -5.563 tors. eta vs tors. theta energy: -2.507 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: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -108.171843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.171843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.171843 (E_RNA) where: Base-Base interactions energy: -70.286 where: short stacking energy: -40.228 Base-Backbone interact. energy: -0.001 local terms energy: -37.885287 where: bonds (distance) C4'-P energy: -5.951 bonds (distance) P-C4' energy: -7.671 flat angles C4'-P-C4' energy: -8.631 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: -8.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -66.641034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.641034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.641034 (E_RNA) where: Base-Base interactions energy: -28.781 where: short stacking energy: -28.509 Base-Backbone interact. energy: -0.054 local terms energy: -37.806068 where: bonds (distance) C4'-P energy: -7.780 bonds (distance) P-C4' energy: -8.423 flat angles C4'-P-C4' energy: -7.874 flat angles P-C4'-P energy: -5.399 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: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -82.644737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.644737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.644737 (E_RNA) where: Base-Base interactions energy: -47.098 where: short stacking energy: -29.166 Base-Backbone interact. energy: -0.010 local terms energy: -35.536887 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -3.959 flat angles P-C4'-P energy: -3.759 tors. eta vs tors. theta energy: -7.507 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: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -77.617558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.617558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.617558 (E_RNA) where: Base-Base interactions energy: -38.031 where: short stacking energy: -25.501 Base-Backbone interact. energy: -0.008 local terms energy: -39.578630 where: bonds (distance) C4'-P energy: -8.294 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -10.389 flat angles P-C4'-P energy: -4.069 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: 5, replica: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -61.249871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.249871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.249871 (E_RNA) where: Base-Base interactions energy: -22.436 where: short stacking energy: -22.146 Base-Backbone interact. energy: -0.000 local terms energy: -38.813410 where: bonds (distance) C4'-P energy: -9.341 bonds (distance) P-C4' energy: -8.890 flat angles C4'-P-C4' energy: -7.920 flat angles P-C4'-P energy: -5.681 tors. eta vs tors. theta energy: -6.982 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: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -55.731707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.731707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.731707 (E_RNA) where: Base-Base interactions energy: -26.175 where: short stacking energy: -19.072 Base-Backbone interact. energy: -0.008 local terms energy: -29.548874 where: bonds (distance) C4'-P energy: -9.102 bonds (distance) P-C4' energy: -9.743 flat angles C4'-P-C4' energy: -7.106 flat angles P-C4'-P energy: -4.677 tors. eta vs tors. theta energy: 1.078 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: 487 Temperature: 1.200000 Total energy: -59.659712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.659712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.659712 (E_RNA) where: Base-Base interactions energy: -30.332 where: short stacking energy: -19.915 Base-Backbone interact. energy: -0.007 local terms energy: -29.320440 where: bonds (distance) C4'-P energy: -7.762 bonds (distance) P-C4' energy: -7.386 flat angles C4'-P-C4' energy: -4.726 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -2.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -55.712841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.712841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.712841 (E_RNA) where: Base-Base interactions energy: -19.284 where: short stacking energy: -19.284 Base-Backbone interact. energy: -0.001 local terms energy: -36.428064 where: bonds (distance) C4'-P energy: -8.554 bonds (distance) P-C4' energy: -8.191 flat angles C4'-P-C4' energy: -5.284 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -6.718 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: 487 Temperature: 1.300000 Total energy: -49.387433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.387433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.387433 (E_RNA) where: Base-Base interactions energy: -17.260 where: short stacking energy: -14.330 Base-Backbone interact. energy: -0.007 local terms energy: -32.120776 where: bonds (distance) C4'-P energy: -7.453 bonds (distance) P-C4' energy: -8.128 flat angles C4'-P-C4' energy: -9.099 flat angles P-C4'-P energy: -5.650 tors. eta vs tors. theta energy: -1.792 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: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -48.480405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.480405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.480405 (E_RNA) where: Base-Base interactions energy: -22.179 where: short stacking energy: -21.412 Base-Backbone interact. energy: -0.133 local terms energy: -26.168289 where: bonds (distance) C4'-P energy: -2.447 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -6.637 flat angles P-C4'-P energy: -7.705 tors. eta vs tors. theta energy: -1.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -108.818558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.818558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.818558 (E_RNA) where: Base-Base interactions energy: -68.611 where: short stacking energy: -35.551 Base-Backbone interact. energy: -0.520 local terms energy: -39.687270 where: bonds (distance) C4'-P energy: -8.526 bonds (distance) P-C4' energy: -10.401 flat angles C4'-P-C4' energy: -8.815 flat angles P-C4'-P energy: -4.621 tors. eta vs tors. theta energy: -7.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -81.505153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.505153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.505153 (E_RNA) where: Base-Base interactions energy: -33.795 where: short stacking energy: -31.937 Base-Backbone interact. energy: -0.000 local terms energy: -47.710484 where: bonds (distance) C4'-P energy: -8.960 bonds (distance) P-C4' energy: -10.884 flat angles C4'-P-C4' energy: -9.778 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -10.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -74.053300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.053300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.053300 (E_RNA) where: Base-Base interactions energy: -29.159 where: short stacking energy: -29.159 Base-Backbone interact. energy: -0.000 local terms energy: -44.894296 where: bonds (distance) C4'-P energy: -9.506 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -8.235 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: -10.456 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: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -71.428258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.428258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.428258 (E_RNA) where: Base-Base interactions energy: -37.622 where: short stacking energy: -29.034 Base-Backbone interact. energy: -0.078 local terms energy: -33.728380 where: bonds (distance) C4'-P energy: -5.214 bonds (distance) P-C4' energy: -8.172 flat angles C4'-P-C4' energy: -8.792 flat angles P-C4'-P energy: -5.228 tors. eta vs tors. theta energy: -6.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -66.651633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.651633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.651633 (E_RNA) where: Base-Base interactions energy: -39.174 where: short stacking energy: -20.339 Base-Backbone interact. energy: 0.624 local terms energy: -28.101309 where: bonds (distance) C4'-P energy: -6.982 bonds (distance) P-C4' energy: -6.374 flat angles C4'-P-C4' energy: -6.088 flat angles P-C4'-P energy: -2.125 tors. eta vs tors. theta energy: -6.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -61.091503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.091503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.091503 (E_RNA) where: Base-Base interactions energy: -22.901 where: short stacking energy: -22.901 Base-Backbone interact. energy: -0.077 local terms energy: -38.114099 where: bonds (distance) C4'-P energy: -9.308 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -7.615 flat angles P-C4'-P energy: -4.636 tors. eta vs tors. theta energy: -6.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -50.851595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.851595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.851595 (E_RNA) where: Base-Base interactions energy: -21.450 where: short stacking energy: -17.996 Base-Backbone interact. energy: -0.122 local terms energy: -29.279122 where: bonds (distance) C4'-P energy: -7.452 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -7.136 flat angles P-C4'-P energy: -6.286 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: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -55.879125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.879125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.879125 (E_RNA) where: Base-Base interactions energy: -20.055 where: short stacking energy: -20.040 Base-Backbone interact. energy: -0.213 local terms energy: -35.611100 where: bonds (distance) C4'-P energy: -6.152 bonds (distance) P-C4' energy: -9.298 flat angles C4'-P-C4' energy: -8.541 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: -4.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -56.432615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.432615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.432615 (E_RNA) where: Base-Base interactions energy: -22.378 where: short stacking energy: -21.341 Base-Backbone interact. energy: -0.047 local terms energy: -34.007016 where: bonds (distance) C4'-P energy: -7.275 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -6.518 flat angles P-C4'-P energy: -5.886 tors. eta vs tors. theta energy: -4.118 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: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -52.185601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.185601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.185601 (E_RNA) where: Base-Base interactions energy: -18.451 where: short stacking energy: -17.177 Base-Backbone interact. energy: -0.015 local terms energy: -33.719136 where: bonds (distance) C4'-P energy: -8.906 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -8.665 flat angles P-C4'-P energy: -5.529 tors. eta vs tors. theta energy: -1.972 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: 1, replica: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -99.520875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.520875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.520875 (E_RNA) where: Base-Base interactions energy: -61.289 where: short stacking energy: -35.028 Base-Backbone interact. energy: -0.000 local terms energy: -38.231424 where: bonds (distance) C4'-P energy: -7.524 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -7.942 flat angles P-C4'-P energy: -4.493 tors. eta vs tors. theta energy: -7.402 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: 2, replica: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -73.505648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.505648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.505648 (E_RNA) where: Base-Base interactions energy: -28.396 where: short stacking energy: -28.396 Base-Backbone interact. energy: -0.000 local terms energy: -45.109290 where: bonds (distance) C4'-P energy: -8.736 bonds (distance) P-C4' energy: -11.346 flat angles C4'-P-C4' energy: -10.333 flat angles P-C4'-P energy: -6.120 tors. eta vs tors. theta energy: -8.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -64.174145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.174145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.174145 (E_RNA) where: Base-Base interactions energy: -33.696 where: short stacking energy: -20.133 Base-Backbone interact. energy: 0.032 local terms energy: -30.510457 where: bonds (distance) C4'-P energy: -8.981 bonds (distance) P-C4' energy: -9.732 flat angles C4'-P-C4' energy: -9.054 flat angles P-C4'-P energy: -2.679 tors. eta vs tors. theta energy: -0.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -73.989053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.989053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.989053 (E_RNA) where: Base-Base interactions energy: -36.450 where: short stacking energy: -33.371 Base-Backbone interact. energy: -0.000 local terms energy: -37.538718 where: bonds (distance) C4'-P energy: -6.774 bonds (distance) P-C4' energy: -9.548 flat angles C4'-P-C4' energy: -9.891 flat angles P-C4'-P energy: -6.145 tors. eta vs tors. theta energy: -5.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -64.956466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.956466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.956466 (E_RNA) where: Base-Base interactions energy: -22.598 where: short stacking energy: -21.532 Base-Backbone interact. energy: -0.000 local terms energy: -42.358289 where: bonds (distance) C4'-P energy: -7.851 bonds (distance) P-C4' energy: -10.588 flat angles C4'-P-C4' energy: -10.098 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -6.401 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: 489 Temperature: 1.150000 Total energy: -64.007368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.007368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.007368 (E_RNA) where: Base-Base interactions energy: -28.907 where: short stacking energy: -18.670 Base-Backbone interact. energy: -0.003 local terms energy: -35.096823 where: bonds (distance) C4'-P energy: -8.857 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -7.299 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -2.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -52.977189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.977189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.977189 (E_RNA) where: Base-Base interactions energy: -22.224 where: short stacking energy: -20.288 Base-Backbone interact. energy: 0.363 local terms energy: -31.115756 where: bonds (distance) C4'-P energy: -9.395 bonds (distance) P-C4' energy: -8.066 flat angles C4'-P-C4' energy: -4.608 flat angles P-C4'-P energy: -5.478 tors. eta vs tors. theta energy: -3.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -50.177022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.177022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.177022 (E_RNA) where: Base-Base interactions energy: -15.994 where: short stacking energy: -15.994 Base-Backbone interact. energy: 0.504 local terms energy: -34.686766 where: bonds (distance) C4'-P energy: -6.484 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -9.890 flat angles P-C4'-P energy: -5.720 tors. eta vs tors. theta energy: -2.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -56.329783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.329783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.329783 (E_RNA) where: Base-Base interactions energy: -26.547 where: short stacking energy: -24.630 Base-Backbone interact. energy: -0.002 local terms energy: -29.780696 where: bonds (distance) C4'-P energy: -6.120 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -8.063 flat angles P-C4'-P energy: -0.643 tors. eta vs tors. theta energy: -4.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -52.642729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.642729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.642729 (E_RNA) where: Base-Base interactions energy: -21.841 where: short stacking energy: -21.841 Base-Backbone interact. energy: -0.007 local terms energy: -30.794680 where: bonds (distance) C4'-P energy: -9.308 bonds (distance) P-C4' energy: -6.624 flat angles C4'-P-C4' energy: -8.174 flat angles P-C4'-P energy: -3.193 tors. eta vs tors. theta energy: -3.496 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: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -107.893405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.893405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.893405 (E_RNA) where: Base-Base interactions energy: -64.516 where: short stacking energy: -35.891 Base-Backbone interact. energy: -0.000 local terms energy: -43.377445 where: bonds (distance) C4'-P energy: -6.447 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -10.359 flat angles P-C4'-P energy: -6.440 tors. eta vs tors. theta energy: -8.996 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: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -73.800029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.800029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.800029 (E_RNA) where: Base-Base interactions energy: -34.581 where: short stacking energy: -34.581 Base-Backbone interact. energy: -0.007 local terms energy: -39.212518 where: bonds (distance) C4'-P energy: -7.218 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -9.265 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -7.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -92.097237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.097237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.097237 (E_RNA) where: Base-Base interactions energy: -50.868 where: short stacking energy: -26.533 Base-Backbone interact. energy: -0.076 local terms energy: -41.153473 where: bonds (distance) C4'-P energy: -8.278 bonds (distance) P-C4' energy: -9.817 flat angles C4'-P-C4' energy: -10.630 flat angles P-C4'-P energy: -5.307 tors. eta vs tors. theta energy: -7.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -72.423178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.423178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.423178 (E_RNA) where: Base-Base interactions energy: -33.357 where: short stacking energy: -23.460 Base-Backbone interact. energy: -0.067 local terms energy: -38.998819 where: bonds (distance) C4'-P energy: -9.067 bonds (distance) P-C4' energy: -8.491 flat angles C4'-P-C4' energy: -9.458 flat angles P-C4'-P energy: -6.272 tors. eta vs tors. theta energy: -5.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -77.244893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.244893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.244893 (E_RNA) where: Base-Base interactions energy: -39.435 where: short stacking energy: -24.894 Base-Backbone interact. energy: 1.946 local terms energy: -39.756217 where: bonds (distance) C4'-P energy: -6.795 bonds (distance) P-C4' energy: -10.622 flat angles C4'-P-C4' energy: -8.321 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -6.561 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: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -56.803660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.803660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.803660 (E_RNA) where: Base-Base interactions energy: -22.109 where: short stacking energy: -22.109 Base-Backbone interact. energy: -0.001 local terms energy: -34.693960 where: bonds (distance) C4'-P energy: -9.387 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -5.571 flat angles P-C4'-P energy: -4.763 tors. eta vs tors. theta energy: -6.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -58.739035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.739035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.739035 (E_RNA) where: Base-Base interactions energy: -19.579 where: short stacking energy: -19.579 Base-Backbone interact. energy: -0.184 local terms energy: -38.976182 where: bonds (distance) C4'-P energy: -9.262 bonds (distance) P-C4' energy: -10.838 flat angles C4'-P-C4' energy: -6.888 flat angles P-C4'-P energy: -7.537 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: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -51.548017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.548017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.548017 (E_RNA) where: Base-Base interactions energy: -19.842 where: short stacking energy: -18.052 Base-Backbone interact. energy: -0.148 local terms energy: -31.557507 where: bonds (distance) C4'-P energy: -5.889 bonds (distance) P-C4' energy: -9.239 flat angles C4'-P-C4' energy: -8.853 flat angles P-C4'-P energy: -3.885 tors. eta vs tors. theta energy: -3.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -53.473456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.473456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.473456 (E_RNA) where: Base-Base interactions energy: -18.528 where: short stacking energy: -11.140 Base-Backbone interact. energy: -0.183 local terms energy: -34.761862 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -9.153 flat angles C4'-P-C4' energy: -10.565 flat angles P-C4'-P energy: -6.510 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: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -48.156121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.156121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.156121 (E_RNA) where: Base-Base interactions energy: -27.153 where: short stacking energy: -16.857 Base-Backbone interact. energy: -0.130 local terms energy: -20.873165 where: bonds (distance) C4'-P energy: -3.110 bonds (distance) P-C4' energy: -7.855 flat angles C4'-P-C4' energy: -4.889 flat angles P-C4'-P energy: -5.358 tors. eta vs tors. theta energy: 0.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -109.191781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.191781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.191781 (E_RNA) where: Base-Base interactions energy: -75.063 where: short stacking energy: -23.332 Base-Backbone interact. energy: -0.017 local terms energy: -34.111524 where: bonds (distance) C4'-P energy: -7.238 bonds (distance) P-C4' energy: -9.310 flat angles C4'-P-C4' energy: -8.896 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -1.968 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: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -95.893497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.893497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.893497 (E_RNA) where: Base-Base interactions energy: -55.976 where: short stacking energy: -28.049 Base-Backbone interact. energy: -0.193 local terms energy: -39.724973 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -10.205 flat angles C4'-P-C4' energy: -5.196 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -6.903 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: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -81.426419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.426419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.426419 (E_RNA) where: Base-Base interactions energy: -45.726 where: short stacking energy: -32.912 Base-Backbone interact. energy: -0.001 local terms energy: -35.700109 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -9.778 flat angles C4'-P-C4' energy: -9.090 flat angles P-C4'-P energy: -0.155 tors. eta vs tors. theta energy: -6.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -76.950741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.950741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.950741 (E_RNA) where: Base-Base interactions energy: -42.444 where: short stacking energy: -27.176 Base-Backbone interact. energy: -0.441 local terms energy: -34.066297 where: bonds (distance) C4'-P energy: -9.097 bonds (distance) P-C4' energy: -7.265 flat angles C4'-P-C4' energy: -5.517 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -4.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -64.634515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.634515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.634515 (E_RNA) where: Base-Base interactions energy: -33.229 where: short stacking energy: -18.249 Base-Backbone interact. energy: -0.214 local terms energy: -31.191041 where: bonds (distance) C4'-P energy: -8.632 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -8.607 flat angles P-C4'-P energy: -5.319 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: 6, replica: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -49.380201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.380201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.380201 (E_RNA) where: Base-Base interactions energy: -18.235 where: short stacking energy: -15.647 Base-Backbone interact. energy: 0.158 local terms energy: -31.303006 where: bonds (distance) C4'-P energy: -5.258 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -8.327 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: 0.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -59.981566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.981566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.981566 (E_RNA) where: Base-Base interactions energy: -24.325 where: short stacking energy: -24.325 Base-Backbone interact. energy: -0.155 local terms energy: -35.501640 where: bonds (distance) C4'-P energy: -10.400 bonds (distance) P-C4' energy: -7.234 flat angles C4'-P-C4' energy: -9.756 flat angles P-C4'-P energy: -3.796 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: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -54.175888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.175888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.175888 (E_RNA) where: Base-Base interactions energy: -25.580 where: short stacking energy: -25.091 Base-Backbone interact. energy: 0.303 local terms energy: -28.899041 where: bonds (distance) C4'-P energy: -9.030 bonds (distance) P-C4' energy: -10.221 flat angles C4'-P-C4' energy: -4.703 flat angles P-C4'-P energy: -2.376 tors. eta vs tors. theta energy: -2.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -52.731006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.731006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.731006 (E_RNA) where: Base-Base interactions energy: -20.540 where: short stacking energy: -18.146 Base-Backbone interact. energy: -0.005 local terms energy: -32.186212 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -3.943 flat angles P-C4'-P energy: -7.764 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: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -53.848412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.848412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.848412 (E_RNA) where: Base-Base interactions energy: -24.497 where: short stacking energy: -22.234 Base-Backbone interact. energy: -0.015 local terms energy: -29.336100 where: bonds (distance) C4'-P energy: -8.756 bonds (distance) P-C4' energy: -8.626 flat angles C4'-P-C4' energy: -3.676 flat angles P-C4'-P energy: -4.704 tors. eta vs tors. theta energy: -3.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -105.679181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.679181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.679181 (E_RNA) where: Base-Base interactions energy: -60.402 where: short stacking energy: -33.490 Base-Backbone interact. energy: -0.051 local terms energy: -45.226115 where: bonds (distance) C4'-P energy: -8.207 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -9.884 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -10.174 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: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -96.660148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.660148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.660148 (E_RNA) where: Base-Base interactions energy: -56.630 where: short stacking energy: -27.471 Base-Backbone interact. energy: -0.059 local terms energy: -39.970521 where: bonds (distance) C4'-P energy: -7.445 bonds (distance) P-C4' energy: -9.806 flat angles C4'-P-C4' energy: -7.953 flat angles P-C4'-P energy: -7.073 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: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -67.708223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.708223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.708223 (E_RNA) where: Base-Base interactions energy: -31.981 where: short stacking energy: -21.700 Base-Backbone interact. energy: -0.088 local terms energy: -35.638771 where: bonds (distance) C4'-P energy: -8.916 bonds (distance) P-C4' energy: -8.442 flat angles C4'-P-C4' energy: -7.946 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -2.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -71.200731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.200731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.200731 (E_RNA) where: Base-Base interactions energy: -34.491 where: short stacking energy: -24.186 Base-Backbone interact. energy: -0.015 local terms energy: -36.693944 where: bonds (distance) C4'-P energy: -7.329 bonds (distance) P-C4' energy: -9.387 flat angles C4'-P-C4' energy: -7.382 flat angles P-C4'-P energy: -5.335 tors. eta vs tors. theta energy: -7.262 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: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -59.484668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.484668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.484668 (E_RNA) where: Base-Base interactions energy: -27.142 where: short stacking energy: -18.790 Base-Backbone interact. energy: -0.197 local terms energy: -32.146090 where: bonds (distance) C4'-P energy: -7.553 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -7.186 flat angles P-C4'-P energy: -6.649 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: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -65.308000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.308000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.308000 (E_RNA) where: Base-Base interactions energy: -24.945 where: short stacking energy: -23.558 Base-Backbone interact. energy: -0.002 local terms energy: -40.360421 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -10.401 flat angles C4'-P-C4' energy: -8.037 flat angles P-C4'-P energy: -7.311 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: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -59.302932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.302932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.302932 (E_RNA) where: Base-Base interactions energy: -27.315 where: short stacking energy: -20.201 Base-Backbone interact. energy: -0.073 local terms energy: -31.914842 where: bonds (distance) C4'-P energy: -7.895 bonds (distance) P-C4' energy: -7.150 flat angles C4'-P-C4' energy: -7.261 flat angles P-C4'-P energy: -5.550 tors. eta vs tors. theta energy: -4.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -58.311352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.311352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.311352 (E_RNA) where: Base-Base interactions energy: -29.199 where: short stacking energy: -14.717 Base-Backbone interact. energy: -0.007 local terms energy: -29.106171 where: bonds (distance) C4'-P energy: -6.952 bonds (distance) P-C4' energy: -5.604 flat angles C4'-P-C4' energy: -7.729 flat angles P-C4'-P energy: -6.206 tors. eta vs tors. theta energy: -2.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -56.186685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.186685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.186685 (E_RNA) where: Base-Base interactions energy: -25.292 where: short stacking energy: -17.762 Base-Backbone interact. energy: -0.021 local terms energy: -30.873995 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -9.729 flat angles C4'-P-C4' energy: -5.734 flat angles P-C4'-P energy: -3.167 tors. eta vs tors. theta energy: -2.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -52.112289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.112289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.112289 (E_RNA) where: Base-Base interactions energy: -19.058 where: short stacking energy: -19.058 Base-Backbone interact. energy: -0.744 local terms energy: -32.309982 where: bonds (distance) C4'-P energy: -5.656 bonds (distance) P-C4' energy: -9.610 flat angles C4'-P-C4' energy: -5.076 flat angles P-C4'-P energy: -5.609 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: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -102.947339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.947339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.947339 (E_RNA) where: Base-Base interactions energy: -58.582 where: short stacking energy: -27.821 Base-Backbone interact. energy: -0.002 local terms energy: -44.363266 where: bonds (distance) C4'-P energy: -9.466 bonds (distance) P-C4' energy: -10.906 flat angles C4'-P-C4' energy: -7.894 flat angles P-C4'-P energy: -5.211 tors. eta vs tors. theta energy: -10.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -65.154898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.154898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.154898 (E_RNA) where: Base-Base interactions energy: -24.722 where: short stacking energy: -24.722 Base-Backbone interact. energy: -0.004 local terms energy: -40.429738 where: bonds (distance) C4'-P energy: -8.347 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -7.396 flat angles P-C4'-P energy: -6.823 tors. eta vs tors. theta energy: -7.699 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: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -90.888628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.888628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.888628 (E_RNA) where: Base-Base interactions energy: -52.608 where: short stacking energy: -26.186 Base-Backbone interact. energy: -0.619 local terms energy: -37.661563 where: bonds (distance) C4'-P energy: -7.871 bonds (distance) P-C4' energy: -8.926 flat angles C4'-P-C4' energy: -7.403 flat angles P-C4'-P energy: -7.055 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: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -70.973154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.973154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.973154 (E_RNA) where: Base-Base interactions energy: -38.485 where: short stacking energy: -18.864 Base-Backbone interact. energy: -0.229 local terms energy: -32.259046 where: bonds (distance) C4'-P energy: -9.158 bonds (distance) P-C4' energy: -9.901 flat angles C4'-P-C4' energy: -2.620 flat angles P-C4'-P energy: -6.425 tors. eta vs tors. theta energy: -4.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -59.642427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.642427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.642427 (E_RNA) where: Base-Base interactions energy: -35.205 where: short stacking energy: -16.537 Base-Backbone interact. energy: -0.455 local terms energy: -23.981959 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -6.544 flat angles P-C4'-P energy: -0.567 tors. eta vs tors. theta energy: 0.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -60.807766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.807766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.807766 (E_RNA) where: Base-Base interactions energy: -26.115 where: short stacking energy: -25.150 Base-Backbone interact. energy: -0.092 local terms energy: -34.600029 where: bonds (distance) C4'-P energy: -8.446 bonds (distance) P-C4' energy: -9.385 flat angles C4'-P-C4' energy: -10.323 flat angles P-C4'-P energy: -1.864 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: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -58.513540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.513540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.513540 (E_RNA) where: Base-Base interactions energy: -30.168 where: short stacking energy: -28.379 Base-Backbone interact. energy: -0.019 local terms energy: -28.326324 where: bonds (distance) C4'-P energy: -4.903 bonds (distance) P-C4' energy: -9.221 flat angles C4'-P-C4' energy: -5.345 flat angles P-C4'-P energy: -5.326 tors. eta vs tors. theta energy: -3.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -54.360679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.360679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.360679 (E_RNA) where: Base-Base interactions energy: -20.000 where: short stacking energy: -18.470 Base-Backbone interact. energy: -0.160 local terms energy: -34.200812 where: bonds (distance) C4'-P energy: -7.694 bonds (distance) P-C4' energy: -10.175 flat angles C4'-P-C4' energy: -9.012 flat angles P-C4'-P energy: -2.433 tors. eta vs tors. theta energy: -4.887 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: 493 Temperature: 1.300000 Total energy: -50.339130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.339130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.339130 (E_RNA) where: Base-Base interactions energy: -20.353 where: short stacking energy: -13.804 Base-Backbone interact. energy: -0.006 local terms energy: -29.980441 where: bonds (distance) C4'-P energy: -6.725 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -8.313 flat angles P-C4'-P energy: -3.213 tors. eta vs tors. theta energy: -1.546 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: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -51.489806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.489806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.489806 (E_RNA) where: Base-Base interactions energy: -23.090 where: short stacking energy: -14.985 Base-Backbone interact. energy: -0.132 local terms energy: -28.267904 where: bonds (distance) C4'-P energy: -8.993 bonds (distance) P-C4' energy: -2.194 flat angles C4'-P-C4' energy: -9.778 flat angles P-C4'-P energy: -6.509 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: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -104.896880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.896880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.896880 (E_RNA) where: Base-Base interactions energy: -59.728 where: short stacking energy: -27.448 Base-Backbone interact. energy: -0.620 local terms energy: -44.548799 where: bonds (distance) C4'-P energy: -10.012 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -8.806 flat angles P-C4'-P energy: -5.079 tors. eta vs tors. theta energy: -9.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -71.231395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.231395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.231395 (E_RNA) where: Base-Base interactions energy: -33.300 where: short stacking energy: -33.300 Base-Backbone interact. energy: -0.104 local terms energy: -37.827724 where: bonds (distance) C4'-P energy: -8.144 bonds (distance) P-C4' energy: -9.557 flat angles C4'-P-C4' energy: -9.285 flat angles P-C4'-P energy: -6.538 tors. eta vs tors. theta energy: -4.303 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: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -103.624434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.624434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.624434 (E_RNA) where: Base-Base interactions energy: -63.557 where: short stacking energy: -33.427 Base-Backbone interact. energy: -0.001 local terms energy: -40.066868 where: bonds (distance) C4'-P energy: -8.169 bonds (distance) P-C4' energy: -8.187 flat angles C4'-P-C4' energy: -7.978 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: -9.004 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: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -74.330376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.330376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.330376 (E_RNA) where: Base-Base interactions energy: -35.610 where: short stacking energy: -28.485 Base-Backbone interact. energy: -0.000 local terms energy: -38.719395 where: bonds (distance) C4'-P energy: -9.050 bonds (distance) P-C4' energy: -10.630 flat angles C4'-P-C4' energy: -6.969 flat angles P-C4'-P energy: -4.792 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: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -65.639164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.639164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.639164 (E_RNA) where: Base-Base interactions energy: -29.807 where: short stacking energy: -18.360 Base-Backbone interact. energy: -0.008 local terms energy: -35.824848 where: bonds (distance) C4'-P energy: -8.889 bonds (distance) P-C4' energy: -9.377 flat angles C4'-P-C4' energy: -10.744 flat angles P-C4'-P energy: -1.882 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: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -76.910024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.910024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.910024 (E_RNA) where: Base-Base interactions energy: -40.614 where: short stacking energy: -29.117 Base-Backbone interact. energy: -0.438 local terms energy: -35.858001 where: bonds (distance) C4'-P energy: -8.144 bonds (distance) P-C4' energy: -8.724 flat angles C4'-P-C4' energy: -8.945 flat angles P-C4'-P energy: -4.477 tors. eta vs tors. theta energy: -5.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -52.644434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.644434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.644434 (E_RNA) where: Base-Base interactions energy: -15.705 where: short stacking energy: -15.705 Base-Backbone interact. energy: -0.132 local terms energy: -36.807708 where: bonds (distance) C4'-P energy: -8.480 bonds (distance) P-C4' energy: -10.454 flat angles C4'-P-C4' energy: -10.997 flat angles P-C4'-P energy: -4.788 tors. eta vs tors. theta energy: -2.089 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: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -65.372912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.372912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.372912 (E_RNA) where: Base-Base interactions energy: -27.651 where: short stacking energy: -27.651 Base-Backbone interact. energy: -0.095 local terms energy: -37.627679 where: bonds (distance) C4'-P energy: -8.741 bonds (distance) P-C4' energy: -8.748 flat angles C4'-P-C4' energy: -8.066 flat angles P-C4'-P energy: -5.570 tors. eta vs tors. theta energy: -6.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -60.001318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.001318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.001318 (E_RNA) where: Base-Base interactions energy: -28.943 where: short stacking energy: -18.975 Base-Backbone interact. energy: -0.136 local terms energy: -30.922810 where: bonds (distance) C4'-P energy: -9.307 bonds (distance) P-C4' energy: -5.767 flat angles C4'-P-C4' energy: -5.078 flat angles P-C4'-P energy: -3.756 tors. eta vs tors. theta energy: -7.015 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: 10, replica: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -44.013915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.013915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.013915 (E_RNA) where: Base-Base interactions energy: -19.495 where: short stacking energy: -12.544 Base-Backbone interact. energy: -0.080 local terms energy: -24.438489 where: bonds (distance) C4'-P energy: -6.477 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -4.566 flat angles P-C4'-P energy: -5.761 tors. eta vs tors. theta energy: 0.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -105.455108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.455108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.455108 (E_RNA) where: Base-Base interactions energy: -62.671 where: short stacking energy: -33.987 Base-Backbone interact. energy: -0.001 local terms energy: -42.783120 where: bonds (distance) C4'-P energy: -9.639 bonds (distance) P-C4' energy: -10.053 flat angles C4'-P-C4' energy: -8.316 flat angles P-C4'-P energy: -3.989 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: 2, replica: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -105.789293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.789293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.789293 (E_RNA) where: Base-Base interactions energy: -65.770 where: short stacking energy: -34.959 Base-Backbone interact. energy: 0.150 local terms energy: -40.169384 where: bonds (distance) C4'-P energy: -5.984 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -9.128 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -7.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -66.559757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.559757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.559757 (E_RNA) where: Base-Base interactions energy: -25.753 where: short stacking energy: -25.753 Base-Backbone interact. energy: -0.094 local terms energy: -40.713365 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -7.775 flat angles P-C4'-P energy: -5.072 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: 4, replica: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -68.521768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.521768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.521768 (E_RNA) where: Base-Base interactions energy: -31.369 where: short stacking energy: -30.641 Base-Backbone interact. energy: -0.340 local terms energy: -36.812927 where: bonds (distance) C4'-P energy: -5.707 bonds (distance) P-C4' energy: -9.362 flat angles C4'-P-C4' energy: -9.228 flat angles P-C4'-P energy: -6.168 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: 5, replica: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -59.113479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.113479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.113479 (E_RNA) where: Base-Base interactions energy: -26.133 where: short stacking energy: -16.016 Base-Backbone interact. energy: -0.084 local terms energy: -32.896303 where: bonds (distance) C4'-P energy: -9.271 bonds (distance) P-C4' energy: -6.410 flat angles C4'-P-C4' energy: -7.409 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -2.597 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: 495 Temperature: 1.150000 Total energy: -58.239718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.239718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.239718 (E_RNA) where: Base-Base interactions energy: -22.427 where: short stacking energy: -22.427 Base-Backbone interact. energy: -0.008 local terms energy: -35.804539 where: bonds (distance) C4'-P energy: -6.782 bonds (distance) P-C4' energy: -8.936 flat angles C4'-P-C4' energy: -9.357 flat angles P-C4'-P energy: -7.438 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: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -62.146080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.146080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.146080 (E_RNA) where: Base-Base interactions energy: -23.243 where: short stacking energy: -23.243 Base-Backbone interact. energy: -0.001 local terms energy: -38.901712 where: bonds (distance) C4'-P energy: -7.499 bonds (distance) P-C4' energy: -10.064 flat angles C4'-P-C4' energy: -8.347 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -6.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -49.203059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.203059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.203059 (E_RNA) where: Base-Base interactions energy: -22.612 where: short stacking energy: -22.612 Base-Backbone interact. energy: -0.123 local terms energy: -26.467972 where: bonds (distance) C4'-P energy: -1.906 bonds (distance) P-C4' energy: -9.528 flat angles C4'-P-C4' energy: -7.741 flat angles P-C4'-P energy: -3.252 tors. eta vs tors. theta energy: -4.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -54.568185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.568185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.568185 (E_RNA) where: Base-Base interactions energy: -18.362 where: short stacking energy: -18.362 Base-Backbone interact. energy: -0.000 local terms energy: -36.205991 where: bonds (distance) C4'-P energy: -7.976 bonds (distance) P-C4' energy: -10.619 flat angles C4'-P-C4' energy: -6.663 flat angles P-C4'-P energy: -5.807 tors. eta vs tors. theta energy: -5.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -51.384545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.384545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.384545 (E_RNA) where: Base-Base interactions energy: -18.593 where: short stacking energy: -18.593 Base-Backbone interact. energy: -0.007 local terms energy: -32.784135 where: bonds (distance) C4'-P energy: -9.639 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -5.874 flat angles P-C4'-P energy: -4.919 tors. eta vs tors. theta energy: -3.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -106.454198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.454198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.454198 (E_RNA) where: Base-Base interactions energy: -67.768 where: short stacking energy: -31.812 Base-Backbone interact. energy: -0.044 local terms energy: -38.641595 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -9.895 flat angles C4'-P-C4' energy: -6.199 flat angles P-C4'-P energy: -2.739 tors. eta vs tors. theta energy: -9.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -101.093190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.093190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.093190 (E_RNA) where: Base-Base interactions energy: -57.772 where: short stacking energy: -31.161 Base-Backbone interact. energy: -0.005 local terms energy: -43.316157 where: bonds (distance) C4'-P energy: -7.797 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -10.007 flat angles P-C4'-P energy: -4.529 tors. eta vs tors. theta energy: -10.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -64.437757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.437757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.437757 (E_RNA) where: Base-Base interactions energy: -23.662 where: short stacking energy: -23.662 Base-Backbone interact. energy: 0.236 local terms energy: -41.011818 where: bonds (distance) C4'-P energy: -5.826 bonds (distance) P-C4' energy: -9.270 flat angles C4'-P-C4' energy: -10.811 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -7.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -71.251921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.251921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.251921 (E_RNA) where: Base-Base interactions energy: -36.612 where: short stacking energy: -31.625 Base-Backbone interact. energy: -0.023 local terms energy: -34.616440 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -8.499 flat angles C4'-P-C4' energy: -6.548 flat angles P-C4'-P energy: -3.277 tors. eta vs tors. theta energy: -6.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -60.934934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.934934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.934934 (E_RNA) where: Base-Base interactions energy: -31.111 where: short stacking energy: -14.347 Base-Backbone interact. energy: -0.189 local terms energy: -29.634955 where: bonds (distance) C4'-P energy: -9.113 bonds (distance) P-C4' energy: -8.516 flat angles C4'-P-C4' energy: -7.991 flat angles P-C4'-P energy: -4.605 tors. eta vs tors. theta energy: 0.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -63.245391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.245391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.245391 (E_RNA) where: Base-Base interactions energy: -26.619 where: short stacking energy: -26.619 Base-Backbone interact. energy: -0.000 local terms energy: -36.626049 where: bonds (distance) C4'-P energy: -8.338 bonds (distance) P-C4' energy: -10.411 flat angles C4'-P-C4' energy: -5.915 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: -5.716 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: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -66.706620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.706620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.706620 (E_RNA) where: Base-Base interactions energy: -41.882 where: short stacking energy: -29.912 Base-Backbone interact. energy: -0.005 local terms energy: -24.819495 where: bonds (distance) C4'-P energy: -4.361 bonds (distance) P-C4' energy: -7.792 flat angles C4'-P-C4' energy: -8.141 flat angles P-C4'-P energy: -0.776 tors. eta vs tors. theta energy: -3.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -67.477916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.477916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.477916 (E_RNA) where: Base-Base interactions energy: -40.858 where: short stacking energy: -21.187 Base-Backbone interact. energy: -0.090 local terms energy: -26.529235 where: bonds (distance) C4'-P energy: -8.505 bonds (distance) P-C4' energy: -9.524 flat angles C4'-P-C4' energy: -3.160 flat angles P-C4'-P energy: -5.070 tors. eta vs tors. theta energy: -0.270 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: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -57.473924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.473924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.473924 (E_RNA) where: Base-Base interactions energy: -24.667 where: short stacking energy: -24.667 Base-Backbone interact. energy: -0.064 local terms energy: -32.743387 where: bonds (distance) C4'-P energy: -5.583 bonds (distance) P-C4' energy: -9.907 flat angles C4'-P-C4' energy: -8.749 flat angles P-C4'-P energy: -5.913 tors. eta vs tors. theta energy: -2.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -54.949285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.949285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.949285 (E_RNA) where: Base-Base interactions energy: -19.148 where: short stacking energy: -19.148 Base-Backbone interact. energy: -0.012 local terms energy: -35.789322 where: bonds (distance) C4'-P energy: -8.373 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -8.612 flat angles P-C4'-P energy: -4.752 tors. eta vs tors. theta energy: -4.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -100.773114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.773114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.773114 (E_RNA) where: Base-Base interactions energy: -59.108 where: short stacking energy: -27.676 Base-Backbone interact. energy: -0.063 local terms energy: -41.602470 where: bonds (distance) C4'-P energy: -8.347 bonds (distance) P-C4' energy: -8.254 flat angles C4'-P-C4' energy: -9.263 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -7.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -102.533335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.533335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.533335 (E_RNA) where: Base-Base interactions energy: -58.231 where: short stacking energy: -30.532 Base-Backbone interact. energy: 0.012 local terms energy: -44.314166 where: bonds (distance) C4'-P energy: -8.976 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -6.114 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -9.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -62.751717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.751717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.751717 (E_RNA) where: Base-Base interactions energy: -23.336 where: short stacking energy: -14.481 Base-Backbone interact. energy: -0.031 local terms energy: -39.384700 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -8.608 flat angles P-C4'-P energy: -6.786 tors. eta vs tors. theta energy: -4.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -71.225693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.225693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.225693 (E_RNA) where: Base-Base interactions energy: -31.805 where: short stacking energy: -31.805 Base-Backbone interact. energy: -0.000 local terms energy: -39.420775 where: bonds (distance) C4'-P energy: -8.683 bonds (distance) P-C4' energy: -10.029 flat angles C4'-P-C4' energy: -9.235 flat angles P-C4'-P energy: -2.905 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -79.284113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.284113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.284113 (E_RNA) where: Base-Base interactions energy: -42.967 where: short stacking energy: -27.390 Base-Backbone interact. energy: -0.060 local terms energy: -36.257263 where: bonds (distance) C4'-P energy: -7.850 bonds (distance) P-C4' energy: -9.528 flat angles C4'-P-C4' energy: -4.599 flat angles P-C4'-P energy: -5.459 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: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -62.344349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.344349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.344349 (E_RNA) where: Base-Base interactions energy: -23.654 where: short stacking energy: -23.654 Base-Backbone interact. energy: -0.102 local terms energy: -38.588448 where: bonds (distance) C4'-P energy: -8.546 bonds (distance) P-C4' energy: -9.377 flat angles C4'-P-C4' energy: -8.724 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -5.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -58.011314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.011314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.011314 (E_RNA) where: Base-Base interactions energy: -24.866 where: short stacking energy: -24.866 Base-Backbone interact. energy: -0.114 local terms energy: -33.030579 where: bonds (distance) C4'-P energy: -4.493 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -7.926 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -2.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -53.573026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.573026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.573026 (E_RNA) where: Base-Base interactions energy: -24.852 where: short stacking energy: -18.850 Base-Backbone interact. energy: -0.161 local terms energy: -28.559310 where: bonds (distance) C4'-P energy: -7.780 bonds (distance) P-C4' energy: -6.440 flat angles C4'-P-C4' energy: -6.884 flat angles P-C4'-P energy: -4.541 tors. eta vs tors. theta energy: -2.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -55.719320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.719320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.719320 (E_RNA) where: Base-Base interactions energy: -28.592 where: short stacking energy: -21.088 Base-Backbone interact. energy: -0.123 local terms energy: -27.005177 where: bonds (distance) C4'-P energy: -5.913 bonds (distance) P-C4' energy: -9.144 flat angles C4'-P-C4' energy: -4.251 flat angles P-C4'-P energy: -3.071 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: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -53.748758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.748758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.748758 (E_RNA) where: Base-Base interactions energy: -25.134 where: short stacking energy: -7.977 Base-Backbone interact. energy: -0.090 local terms energy: -28.524896 where: bonds (distance) C4'-P energy: -9.671 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -7.047 flat angles P-C4'-P energy: 0.441 tors. eta vs tors. theta energy: -1.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -107.126991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.126991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.126991 (E_RNA) where: Base-Base interactions energy: -67.150 where: short stacking energy: -34.447 Base-Backbone interact. energy: -0.010 local terms energy: -39.967047 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -10.588 flat angles C4'-P-C4' energy: -8.188 flat angles P-C4'-P energy: -3.662 tors. eta vs tors. theta energy: -8.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -98.150348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.150348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.150348 (E_RNA) where: Base-Base interactions energy: -60.668 where: short stacking energy: -29.874 Base-Backbone interact. energy: -0.004 local terms energy: -37.478948 where: bonds (distance) C4'-P energy: -7.772 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -6.874 flat angles P-C4'-P energy: -5.946 tors. eta vs tors. theta energy: -5.788 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: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -64.147933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.147933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.147933 (E_RNA) where: Base-Base interactions energy: -25.786 where: short stacking energy: -23.496 Base-Backbone interact. energy: -0.028 local terms energy: -38.333527 where: bonds (distance) C4'-P energy: -10.285 bonds (distance) P-C4' energy: -5.594 flat angles C4'-P-C4' energy: -11.002 flat angles P-C4'-P energy: -5.033 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: 4, replica: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -69.514311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.514311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.514311 (E_RNA) where: Base-Base interactions energy: -37.158 where: short stacking energy: -28.748 Base-Backbone interact. energy: -0.023 local terms energy: -32.332832 where: bonds (distance) C4'-P energy: -8.392 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -5.906 flat angles P-C4'-P energy: -2.103 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -62.849092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.849092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.849092 (E_RNA) where: Base-Base interactions energy: -26.906 where: short stacking energy: -24.810 Base-Backbone interact. energy: -0.036 local terms energy: -35.907398 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -9.749 flat angles C4'-P-C4' energy: -8.935 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -0.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -79.611224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.611224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.611224 (E_RNA) where: Base-Base interactions energy: -40.547 where: short stacking energy: -29.129 Base-Backbone interact. energy: -0.001 local terms energy: -39.063426 where: bonds (distance) C4'-P energy: -7.370 bonds (distance) P-C4' energy: -10.088 flat angles C4'-P-C4' energy: -10.865 flat angles P-C4'-P energy: -5.475 tors. eta vs tors. theta energy: -5.266 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: 7, replica: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -83.979713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.979713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.979713 (E_RNA) where: Base-Base interactions energy: -58.999 where: short stacking energy: -20.755 Base-Backbone interact. energy: -0.027 local terms energy: -24.953805 where: bonds (distance) C4'-P energy: -7.855 bonds (distance) P-C4' energy: -5.278 flat angles C4'-P-C4' energy: -8.688 flat angles P-C4'-P energy: -3.443 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: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -58.695493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.695493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.695493 (E_RNA) where: Base-Base interactions energy: -26.762 where: short stacking energy: -12.002 Base-Backbone interact. energy: -0.123 local terms energy: -31.811250 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -7.215 flat angles C4'-P-C4' energy: -9.472 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: 0.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -51.804167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.804167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.804167 (E_RNA) where: Base-Base interactions energy: -22.275 where: short stacking energy: -22.275 Base-Backbone interact. energy: 1.616 local terms energy: -31.145500 where: bonds (distance) C4'-P energy: -7.092 bonds (distance) P-C4' energy: -4.775 flat angles C4'-P-C4' energy: -7.196 flat angles P-C4'-P energy: -7.041 tors. eta vs tors. theta energy: -5.041 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: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -52.423313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.423313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.423313 (E_RNA) where: Base-Base interactions energy: -14.205 where: short stacking energy: -9.937 Base-Backbone interact. energy: -0.029 local terms energy: -38.189384 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -9.997 flat angles C4'-P-C4' energy: -8.669 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: -2.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -104.163762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.163762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.163762 (E_RNA) where: Base-Base interactions energy: -66.362 where: short stacking energy: -32.734 Base-Backbone interact. energy: -0.176 local terms energy: -37.626101 where: bonds (distance) C4'-P energy: -8.890 bonds (distance) P-C4' energy: -8.746 flat angles C4'-P-C4' energy: -5.421 flat angles P-C4'-P energy: -6.575 tors. eta vs tors. theta energy: -7.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -97.858871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.858871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.858871 (E_RNA) where: Base-Base interactions energy: -55.799 where: short stacking energy: -27.010 Base-Backbone interact. energy: -0.476 local terms energy: -41.584211 where: bonds (distance) C4'-P energy: -8.712 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -8.789 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -7.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -105.983209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.983209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.983209 (E_RNA) where: Base-Base interactions energy: -65.229 where: short stacking energy: -36.206 Base-Backbone interact. energy: -0.464 local terms energy: -40.290305 where: bonds (distance) C4'-P energy: -7.889 bonds (distance) P-C4' energy: -8.199 flat angles C4'-P-C4' energy: -9.280 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: -8.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -70.889677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.889677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.889677 (E_RNA) where: Base-Base interactions energy: -32.354 where: short stacking energy: -20.930 Base-Backbone interact. energy: -0.009 local terms energy: -38.526544 where: bonds (distance) C4'-P energy: -9.643 bonds (distance) P-C4' energy: -8.100 flat angles C4'-P-C4' energy: -9.036 flat angles P-C4'-P energy: -5.740 tors. eta vs tors. theta energy: -6.007 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: 5, replica: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -73.759846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.759846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.759846 (E_RNA) where: Base-Base interactions energy: -35.205 where: short stacking energy: -21.460 Base-Backbone interact. energy: -0.003 local terms energy: -38.552290 where: bonds (distance) C4'-P energy: -7.887 bonds (distance) P-C4' energy: -8.241 flat angles C4'-P-C4' energy: -8.418 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -6.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -78.166378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.166378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.166378 (E_RNA) where: Base-Base interactions energy: -45.715 where: short stacking energy: -19.000 Base-Backbone interact. energy: -0.120 local terms energy: -32.331248 where: bonds (distance) C4'-P energy: -7.350 bonds (distance) P-C4' energy: -7.938 flat angles C4'-P-C4' energy: -9.982 flat angles P-C4'-P energy: -4.153 tors. eta vs tors. theta energy: -2.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -56.559495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.559495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.559495 (E_RNA) where: Base-Base interactions energy: -30.982 where: short stacking energy: -16.229 Base-Backbone interact. energy: -0.152 local terms energy: -25.425591 where: bonds (distance) C4'-P energy: -5.205 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -4.284 flat angles P-C4'-P energy: -0.923 tors. eta vs tors. theta energy: -4.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -54.916415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.916415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.916415 (E_RNA) where: Base-Base interactions energy: -17.827 where: short stacking energy: -15.763 Base-Backbone interact. energy: -0.040 local terms energy: -37.049369 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -8.395 flat angles C4'-P-C4' energy: -8.884 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -1.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -49.208265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.208265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.208265 (E_RNA) where: Base-Base interactions energy: -17.934 where: short stacking energy: -17.934 Base-Backbone interact. energy: -0.166 local terms energy: -31.109045 where: bonds (distance) C4'-P energy: -7.914 bonds (distance) P-C4' energy: -9.309 flat angles C4'-P-C4' energy: -7.382 flat angles P-C4'-P energy: -4.957 tors. eta vs tors. theta energy: -1.548 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: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -48.093803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.093803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.093803 (E_RNA) where: Base-Base interactions energy: -17.516 where: short stacking energy: -14.851 Base-Backbone interact. energy: -0.016 local terms energy: -30.561222 where: bonds (distance) C4'-P energy: -2.248 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -10.173 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -0.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -108.280889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.280889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.280889 (E_RNA) where: Base-Base interactions energy: -67.205 where: short stacking energy: -29.477 Base-Backbone interact. energy: -0.029 local terms energy: -41.047184 where: bonds (distance) C4'-P energy: -8.795 bonds (distance) P-C4' energy: -9.668 flat angles C4'-P-C4' energy: -7.984 flat angles P-C4'-P energy: -6.570 tors. eta vs tors. theta energy: -8.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -104.470110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.470110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.470110 (E_RNA) where: Base-Base interactions energy: -60.181 where: short stacking energy: -35.191 Base-Backbone interact. energy: 1.337 local terms energy: -45.625992 where: bonds (distance) C4'-P energy: -9.158 bonds (distance) P-C4' energy: -9.711 flat angles C4'-P-C4' energy: -8.675 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -9.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -106.815907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.815907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.815907 (E_RNA) where: Base-Base interactions energy: -67.038 where: short stacking energy: -29.581 Base-Backbone interact. energy: -0.058 local terms energy: -39.719721 where: bonds (distance) C4'-P energy: -9.096 bonds (distance) P-C4' energy: -8.727 flat angles C4'-P-C4' energy: -7.726 flat angles P-C4'-P energy: -5.470 tors. eta vs tors. theta energy: -8.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -67.055174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.055174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.055174 (E_RNA) where: Base-Base interactions energy: -26.329 where: short stacking energy: -25.438 Base-Backbone interact. energy: -0.013 local terms energy: -40.713193 where: bonds (distance) C4'-P energy: -8.674 bonds (distance) P-C4' energy: -9.901 flat angles C4'-P-C4' energy: -11.067 flat angles P-C4'-P energy: -6.607 tors. eta vs tors. theta energy: -4.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -76.616264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.616264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.616264 (E_RNA) where: Base-Base interactions energy: -41.845 where: short stacking energy: -16.662 Base-Backbone interact. energy: -0.124 local terms energy: -34.647219 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -10.057 flat angles C4'-P-C4' energy: -9.426 flat angles P-C4'-P energy: -6.259 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: 6, replica: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -61.746526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.746526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.746526 (E_RNA) where: Base-Base interactions energy: -28.182 where: short stacking energy: -22.487 Base-Backbone interact. energy: -0.002 local terms energy: -33.562379 where: bonds (distance) C4'-P energy: -7.346 bonds (distance) P-C4' energy: -9.538 flat angles C4'-P-C4' energy: -9.027 flat angles P-C4'-P energy: -5.101 tors. eta vs tors. theta energy: -2.550 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: 7, replica: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -50.301375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.301375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.301375 (E_RNA) where: Base-Base interactions energy: -17.761 where: short stacking energy: -17.761 Base-Backbone interact. energy: -0.012 local terms energy: -32.528243 where: bonds (distance) C4'-P energy: -7.821 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -9.246 flat angles P-C4'-P energy: -2.829 tors. eta vs tors. theta energy: -4.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -51.004039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.004039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.004039 (E_RNA) where: Base-Base interactions energy: -19.115 where: short stacking energy: -14.973 Base-Backbone interact. energy: -0.047 local terms energy: -31.842255 where: bonds (distance) C4'-P energy: -10.293 bonds (distance) P-C4' energy: -9.175 flat angles C4'-P-C4' energy: -6.019 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: 0.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -47.439309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.439309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.439309 (E_RNA) where: Base-Base interactions energy: -18.376 where: short stacking energy: -12.127 Base-Backbone interact. energy: -0.114 local terms energy: -28.949487 where: bonds (distance) C4'-P energy: -8.963 bonds (distance) P-C4' energy: -5.303 flat angles C4'-P-C4' energy: -5.958 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -1.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -46.085685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.085685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.085685 (E_RNA) where: Base-Base interactions energy: -12.941 where: short stacking energy: -12.195 Base-Backbone interact. energy: -0.185 local terms energy: -32.960151 where: bonds (distance) C4'-P energy: -9.779 bonds (distance) P-C4' energy: -7.541 flat angles C4'-P-C4' energy: -9.152 flat angles P-C4'-P energy: -5.941 tors. eta vs tors. theta energy: -0.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -112.592822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.592822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.592822 (E_RNA) where: Base-Base interactions energy: -67.413 where: short stacking energy: -38.933 Base-Backbone interact. energy: -0.000 local terms energy: -45.180038 where: bonds (distance) C4'-P energy: -9.379 bonds (distance) P-C4' energy: -9.079 flat angles C4'-P-C4' energy: -9.052 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -10.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -99.148874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.148874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.148874 (E_RNA) where: Base-Base interactions energy: -64.964 where: short stacking energy: -24.546 Base-Backbone interact. energy: -0.129 local terms energy: -34.055208 where: bonds (distance) C4'-P energy: -8.037 bonds (distance) P-C4' energy: -8.571 flat angles C4'-P-C4' energy: -7.669 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: -4.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -100.146872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.146872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.146872 (E_RNA) where: Base-Base interactions energy: -61.942 where: short stacking energy: -34.819 Base-Backbone interact. energy: -0.003 local terms energy: -38.201456 where: bonds (distance) C4'-P energy: -9.457 bonds (distance) P-C4' energy: -10.133 flat angles C4'-P-C4' energy: -8.550 flat angles P-C4'-P energy: -5.153 tors. eta vs tors. theta energy: -4.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -70.966516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.966516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.966516 (E_RNA) where: Base-Base interactions energy: -31.808 where: short stacking energy: -28.276 Base-Backbone interact. energy: -0.011 local terms energy: -39.147605 where: bonds (distance) C4'-P energy: -7.205 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -10.017 flat angles P-C4'-P energy: -6.255 tors. eta vs tors. theta energy: -7.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -64.298948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.298948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.298948 (E_RNA) where: Base-Base interactions energy: -26.597 where: short stacking energy: -24.128 Base-Backbone interact. energy: -0.022 local terms energy: -37.679695 where: bonds (distance) C4'-P energy: -8.083 bonds (distance) P-C4' energy: -10.630 flat angles C4'-P-C4' energy: -8.026 flat angles P-C4'-P energy: -4.865 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: 6, replica: 5 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -59.575997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.575997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.575997 (E_RNA) where: Base-Base interactions energy: -22.617 where: short stacking energy: -22.617 Base-Backbone interact. energy: -0.009 local terms energy: -36.949815 where: bonds (distance) C4'-P energy: -7.913 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -8.603 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -1.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -52.531549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.531549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.531549 (E_RNA) where: Base-Base interactions energy: -21.542 where: short stacking energy: -17.492 Base-Backbone interact. energy: -0.006 local terms energy: -30.983694 where: bonds (distance) C4'-P energy: -7.548 bonds (distance) P-C4' energy: -9.202 flat angles C4'-P-C4' energy: -8.396 flat angles P-C4'-P energy: -6.007 tors. eta vs tors. theta energy: 0.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -64.591015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.591015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.591015 (E_RNA) where: Base-Base interactions energy: -27.901 where: short stacking energy: -21.940 Base-Backbone interact. energy: -2.036 local terms energy: -34.653556 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -9.664 flat angles C4'-P-C4' energy: -7.340 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -0.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -52.735687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.735687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.735687 (E_RNA) where: Base-Base interactions energy: -21.513 where: short stacking energy: -20.745 Base-Backbone interact. energy: -0.007 local terms energy: -31.215542 where: bonds (distance) C4'-P energy: -6.761 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -3.630 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: -4.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -50.573347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.573347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.573347 (E_RNA) where: Base-Base interactions energy: -21.318 where: short stacking energy: -15.849 Base-Backbone interact. energy: -0.051 local terms energy: -29.203997 where: bonds (distance) C4'-P energy: -7.374 bonds (distance) P-C4' energy: -7.062 flat angles C4'-P-C4' energy: -6.326 flat angles P-C4'-P energy: -7.167 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) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 12138575 moves confirmed later: 14703359 all moves confirmed: 26841934 percent of confirmed moves: 3.355242 current total energy: -68.900787 recalc. total energy: -68.900787 replica 10 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 12225592 moves confirmed later: 14825684 all moves confirmed: 27051276 percent of confirmed moves: 3.381410 current total energy: -93.238871 recalc. total energy: -93.238871 replica 4 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 12485148 moves confirmed later: 15169450 all moves confirmed: 27654598 percent of confirmed moves: 3.456825 current total energy: -68.514287 recalc. total energy: -68.514287 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 13640438 moves confirmed later: 16689787 all moves confirmed: 30330225 percent of confirmed moves: 3.791278 current total energy: -28.297406 recalc. total energy: -28.297406 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 13565980 moves confirmed later: 16610104 all moves confirmed: 30176084 percent of confirmed moves: 3.772010 current total energy: -46.558519 recalc. total energy: -46.558519 replica 3 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 13066711 moves confirmed later: 15917687 all moves confirmed: 28984398 percent of confirmed moves: 3.623050 current total energy: -42.780820 recalc. total energy: -42.780820 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 13170475 moves confirmed later: 16060956 all moves confirmed: 29231431 percent of confirmed moves: 3.653929 current total energy: -27.612987 recalc. total energy: -27.612987 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 12065002 moves confirmed later: 14600085 all moves confirmed: 26665087 percent of confirmed moves: 3.333136 current total energy: -25.479621 recalc. total energy: -25.479621 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 12650728 moves confirmed later: 15340886 all moves confirmed: 27991614 percent of confirmed moves: 3.498952 current total energy: -23.636737 recalc. total energy: -23.636737 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 13582736 moves confirmed later: 16607111 all moves confirmed: 30189847 percent of confirmed moves: 3.773731 current total energy: -18.261240 recalc. total energy: -18.261240 out arg RESULTS//1/wtRNA-8442c6ad_01 Time of doing 8000000 iterations: 588.299 seconds